Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15944. 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 30-Jan-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\zm714\Yr 3\Spring Labs\Transition States\Exercise 1\TS \Pre TS molecular arrarngement.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-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=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -- TS -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.67231 -1.36086 0.51114 H -0.19786 -1.04186 1.43231 H -0.73589 -2.43604 0.41464 C -1.35614 -0.52302 -0.30134 H -1.99817 -0.9086 -1.09394 C -1.12007 0.90195 -0.2943 H -1.59879 1.48155 -1.08389 C -0.19881 1.46521 0.52333 H 0.12841 1.00631 1.45059 H 0.07706 2.50857 0.44223 C 1.59596 0.4542 -0.2491 H 2.12762 0.95768 0.54878 H 1.46392 1.05529 -1.14089 C 1.40198 -0.88432 -0.25314 H 1.08516 -1.41888 -1.13917 H 1.74484 -1.52298 0.54978 Add virtual bond connecting atoms C11 and C8 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H9 Dist= 4.37D+00. Add virtual bond connecting atoms H12 and H9 Dist= 4.15D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.27D+00. Add virtual bond connecting atoms C14 and H2 Dist= 4.40D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0842 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0814 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3527 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2614 calculate D2E/DX2 analytically ! ! R5 R(2,14) 2.3292 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4444 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0902 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3544 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0851 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0823 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.2 calculate D2E/DX2 analytically ! ! R13 R(9,11) 2.3125 calculate D2E/DX2 analytically ! ! R14 R(9,12) 2.1937 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0829 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0835 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3525 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0822 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2098 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.3203 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 122.177 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 103.4913 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 97.4803 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 121.0111 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 121.7032 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 116.6544 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 116.6913 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 121.626 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 120.9838 calculate D2E/DX2 analytically ! ! A12 A(6,8,9) 123.0305 calculate D2E/DX2 analytically ! ! A13 A(6,8,10) 121.9416 calculate D2E/DX2 analytically ! ! A14 A(6,8,11) 98.7333 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 113.2586 calculate D2E/DX2 analytically ! ! A16 A(10,8,11) 102.0507 calculate D2E/DX2 analytically ! ! A17 A(8,9,12) 86.153 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 85.8804 calculate D2E/DX2 analytically ! ! A19 A(8,11,13) 86.2513 calculate D2E/DX2 analytically ! ! A20 A(8,11,14) 109.8062 calculate D2E/DX2 analytically ! ! A21 A(9,11,13) 113.2757 calculate D2E/DX2 analytically ! ! A22 A(9,11,14) 98.4796 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.0985 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 122.1894 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 121.9436 calculate D2E/DX2 analytically ! ! A26 A(1,14,11) 109.8222 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 84.4958 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 85.1504 calculate D2E/DX2 analytically ! ! A29 A(2,14,11) 99.3982 calculate D2E/DX2 analytically ! ! A30 A(2,14,15) 110.9749 calculate D2E/DX2 analytically ! ! A31 A(2,14,16) 68.9402 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 122.2271 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 122.4546 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.133 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -166.4564 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 22.957 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.3312 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -170.9178 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 110.8066 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -59.78 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,11) 177.0492 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,15) 54.722 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,16) -60.1379 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,11) 51.3273 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) -71.0 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) 174.1401 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) 170.7542 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) 0.2474 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) -0.2217 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) -170.7286 calculate D2E/DX2 analytically ! ! D17 D(4,6,8,9) -24.5 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,10) 171.6794 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,11) 61.5167 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,9) 165.3972 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,10) 1.5766 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,11) -108.5861 calculate D2E/DX2 analytically ! ! D23 D(6,8,9,12) 118.4943 calculate D2E/DX2 analytically ! ! D24 D(10,8,9,12) -76.4199 calculate D2E/DX2 analytically ! ! D25 D(6,8,11,12) -175.5925 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,13) 69.8907 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,14) -52.7902 calculate D2E/DX2 analytically ! ! D28 D(10,8,11,12) 58.9488 calculate D2E/DX2 analytically ! ! D29 D(10,8,11,13) -55.5681 calculate D2E/DX2 analytically ! ! D30 D(10,8,11,14) -178.2489 calculate D2E/DX2 analytically ! ! D31 D(8,9,11,12) 121.7935 calculate D2E/DX2 analytically ! ! D32 D(8,11,14,1) 0.7254 calculate D2E/DX2 analytically ! ! D33 D(8,11,14,2) -25.3743 calculate D2E/DX2 analytically ! ! D34 D(8,11,14,15) 96.8507 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,16) -96.3248 calculate D2E/DX2 analytically ! ! D36 D(9,11,14,1) 26.8411 calculate D2E/DX2 analytically ! ! D37 D(9,11,14,2) 0.7414 calculate D2E/DX2 analytically ! ! D38 D(9,11,14,15) 122.9665 calculate D2E/DX2 analytically ! ! D39 D(9,11,14,16) -70.209 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,1) 98.5695 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,2) 72.4698 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -165.3052 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 1.5193 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,1) -97.4762 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,2) -123.5759 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -1.3509 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 165.4736 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672312 -1.360864 0.511135 2 1 0 -0.197862 -1.041860 1.432313 3 1 0 -0.735892 -2.436035 0.414643 4 6 0 -1.356136 -0.523015 -0.301336 5 1 0 -1.998171 -0.908600 -1.093938 6 6 0 -1.120073 0.901952 -0.294295 7 1 0 -1.598794 1.481545 -1.083891 8 6 0 -0.198805 1.465213 0.523331 9 1 0 0.128413 1.006310 1.450587 10 1 0 0.077059 2.508568 0.442227 11 6 0 1.595964 0.454196 -0.249104 12 1 0 2.127615 0.957677 0.548784 13 1 0 1.463922 1.055287 -1.140888 14 6 0 1.401979 -0.884320 -0.253139 15 1 0 1.085164 -1.418882 -1.139167 16 1 0 1.744840 -1.522981 0.549776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084175 0.000000 3 H 1.081363 1.807997 0.000000 4 C 1.352670 2.148566 2.134707 0.000000 5 H 2.130423 3.104966 2.490426 1.090460 0.000000 6 C 2.443265 2.758633 3.433998 1.444405 2.165314 7 H 3.388475 3.829029 4.282247 2.165534 2.423303 8 C 2.865496 2.666770 3.939545 2.443878 3.389434 9 H 2.669690 2.074076 3.697288 2.758977 3.829340 10 H 3.941930 3.696132 5.011063 3.434739 4.282922 11 C 3.002912 2.878048 3.772472 3.110075 3.935577 12 H 3.635470 3.191648 4.442403 3.879649 4.817015 13 H 3.623598 3.712265 4.410010 3.338954 3.980596 14 C 2.261392 2.329176 2.724747 2.782097 3.502649 15 H 2.411552 2.898415 2.600994 2.732121 3.125602 16 H 2.422891 2.187336 2.646877 3.367547 4.133932 6 7 8 9 10 6 C 0.000000 7 H 1.090213 0.000000 8 C 1.354441 2.131525 0.000000 9 H 2.148074 3.103654 1.085112 0.000000 10 H 2.134667 2.488432 1.082252 1.810029 0.000000 11 C 2.753068 3.458149 2.200002 2.312463 2.646782 12 H 3.355796 4.101974 2.381275 2.193723 2.573208 13 H 2.723465 3.092762 2.387954 2.915772 2.557668 14 C 3.090826 3.910512 2.947155 2.845898 3.708185 15 H 3.311065 3.952109 3.567980 3.674746 4.352235 16 H 3.847140 4.782879 3.564794 3.133945 4.364224 11 12 13 14 15 11 C 0.000000 12 H 1.082946 0.000000 13 H 1.083524 1.817968 0.000000 14 C 1.352506 2.136020 2.134013 0.000000 15 H 2.135779 3.095790 2.502993 1.082208 0.000000 16 H 2.137663 2.510016 3.095921 1.081718 1.816188 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672311 -1.360865 0.511135 2 1 0 -0.197861 -1.041860 1.432313 3 1 0 -0.735890 -2.436036 0.414643 4 6 0 -1.356136 -0.523016 -0.301336 5 1 0 -1.998170 -0.908602 -1.093938 6 6 0 -1.120074 0.901951 -0.294295 7 1 0 -1.598795 1.481544 -1.083891 8 6 0 -0.198806 1.465213 0.523331 9 1 0 0.128412 1.006310 1.450587 10 1 0 0.077057 2.508568 0.442227 11 6 0 1.595964 0.454197 -0.249104 12 1 0 2.127614 0.957679 0.548784 13 1 0 1.463921 1.055288 -1.140888 14 6 0 1.401980 -0.884319 -0.253139 15 1 0 1.085165 -1.418881 -1.139167 16 1 0 1.744841 -1.522980 0.549776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3242103 3.7266045 2.3819269 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.270483384738 -2.571661296604 0.965905249095 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.373903291408 -1.968830401665 2.706679388734 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -1.390630586773 -4.603440126382 0.783561795080 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.562724703361 -0.988357154289 -0.569442431817 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.775994452488 -1.717008152011 -2.067243144195 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 -2.116632384573 1.704440572218 -0.556136870116 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 H7 Shell 7 S 6 bf 16 - 16 -3.021284823327 2.799711904812 -2.048257065738 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -0.375689000192 2.768850962095 0.988952349011 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.242664082277 1.901650453066 2.741212244086 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 0.145616871154 4.740506578273 0.835688000730 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 3.015934372490 0.858308363050 -0.470738256444 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 4.020608418310 1.809750350157 1.037051548272 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 2.766410268057 1.994205539277 -2.155965786134 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 2.649357822437 -1.671120587494 -0.478363301391 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 2.050665025936 -2.681296835731 -2.152713567459 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 3.297272155882 -2.878014463651 1.038926156595 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4236132212 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) = 0.106333380711 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.62D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.45D-03 Max=2.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.18D-04 Max=4.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.96D-05 Max=6.42D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.18D-05 Max=1.11D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.33D-06 Max=1.79D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.39D-07 Max=3.12D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 40 RMS=5.84D-08 Max=5.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.14D-08 Max=9.91D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.57D-09 Max=6.87D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05796 -0.95919 -0.93418 -0.80533 -0.75246 Alpha occ. eigenvalues -- -0.66142 -0.62068 -0.58861 -0.53790 -0.51591 Alpha occ. eigenvalues -- -0.50838 -0.46060 -0.45387 -0.43913 -0.42914 Alpha occ. eigenvalues -- -0.33995 -0.33308 Alpha virt. eigenvalues -- 0.01608 0.03987 0.09113 0.17526 0.19499 Alpha virt. eigenvalues -- 0.20984 0.21588 0.21710 0.21995 0.22124 Alpha virt. eigenvalues -- 0.22899 0.23583 0.23755 0.23852 0.24648 Alpha virt. eigenvalues -- 0.24673 0.24897 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05796 -0.95919 -0.93418 -0.80533 -0.75246 1 1 C 1S 0.34717 -0.14288 -0.46457 0.36372 0.02036 2 1PX -0.02435 0.09771 0.05213 0.05552 -0.14323 3 1PY 0.10617 -0.05977 -0.00733 -0.09723 0.04747 4 1PZ -0.06161 0.04758 0.06580 0.12006 -0.06737 5 2 H 1S 0.16147 -0.02270 -0.17121 0.23405 -0.05894 6 3 H 1S 0.11857 -0.04112 -0.21815 0.21621 -0.01543 7 4 C 1S 0.41799 -0.30982 -0.28752 -0.27669 0.17449 8 1PX 0.09401 -0.00333 -0.04776 0.11159 -0.04116 9 1PY 0.04328 -0.04088 0.22196 -0.22977 -0.09967 10 1PZ 0.06449 -0.02260 -0.07027 0.18418 -0.00153 11 5 H 1S 0.13901 -0.12609 -0.13039 -0.19333 0.11509 12 6 C 1S 0.42181 -0.26976 0.31733 -0.28444 -0.16485 13 1PX 0.07787 0.02685 0.11350 0.17787 -0.00279 14 1PY -0.06951 0.06521 0.18909 0.17475 -0.11070 15 1PZ 0.06479 -0.01242 0.07305 0.18519 -0.01332 16 7 H 1S 0.14062 -0.10837 0.14338 -0.19748 -0.10332 17 8 C 1S 0.35734 -0.07562 0.47476 0.35823 -0.03485 18 1PX -0.05566 0.10977 -0.06546 0.08650 0.15363 19 1PY -0.09179 0.02464 0.01102 0.07348 0.00332 20 1PZ -0.06351 0.03716 -0.06944 0.12447 0.05690 21 9 H 1S 0.16543 0.00175 0.17001 0.23371 0.04291 22 10 H 1S 0.12368 -0.00951 0.22136 0.21419 0.01247 23 11 C 1S 0.27640 0.52090 0.06011 -0.10431 0.41056 24 1PX -0.05248 0.01071 -0.01941 -0.03198 0.06735 25 1PY -0.05665 -0.15215 0.08940 0.08810 0.28293 26 1PZ 0.01217 -0.00193 0.01010 0.05662 0.00096 27 12 H 1S 0.11472 0.21142 0.05441 -0.00132 0.29389 28 13 H 1S 0.11963 0.19871 0.05799 -0.04377 0.27702 29 14 C 1S 0.27107 0.50717 -0.13704 -0.12254 -0.40959 30 1PX -0.03198 0.05652 0.03151 -0.05264 0.02423 31 1PY 0.07254 0.15228 0.05625 -0.06281 0.29089 32 1PZ 0.01183 -0.00172 -0.00724 0.05394 -0.00305 33 15 H 1S 0.11691 0.18848 -0.08741 -0.05422 -0.27708 34 16 H 1S 0.11188 0.20125 -0.08499 -0.01382 -0.29476 6 7 8 9 10 O O O O O Eigenvalues -- -0.66142 -0.62068 -0.58861 -0.53790 -0.51591 1 1 C 1S 0.24394 0.05806 -0.00457 -0.00349 0.02446 2 1PX 0.13820 -0.08665 0.06538 0.24699 0.00410 3 1PY -0.15210 -0.33930 -0.11490 -0.08773 -0.15320 4 1PZ 0.24755 -0.15647 0.14664 0.29034 0.14263 5 2 H 1S 0.24058 -0.15427 0.10157 0.23501 0.07317 6 3 H 1S 0.19738 0.25975 0.06445 0.03908 0.11020 7 4 C 1S -0.27900 -0.00165 0.01906 -0.01393 -0.02357 8 1PX 0.09463 -0.17538 -0.17769 -0.10856 -0.16237 9 1PY 0.13889 -0.28155 0.07243 0.30325 0.02552 10 1PZ 0.11815 -0.23385 -0.14067 -0.18916 -0.09727 11 5 H 1S -0.25251 0.24284 0.13331 0.06500 0.10469 12 6 C 1S 0.27954 -0.00825 0.02733 -0.01829 -0.00363 13 1PX -0.04293 -0.07368 -0.19545 -0.20203 -0.10815 14 1PY 0.16957 0.32194 -0.00467 -0.25121 0.01512 15 1PZ -0.12360 -0.22731 -0.14565 -0.19328 -0.01627 16 7 H 1S 0.25774 0.23638 0.14239 0.06326 0.05024 17 8 C 1S -0.24235 0.06479 -0.01128 -0.00337 0.04387 18 1PX -0.17445 0.02969 0.09516 0.26270 -0.00358 19 1PY -0.08884 0.35639 0.08348 0.01310 -0.02909 20 1PZ -0.25725 -0.14726 0.14521 0.28803 0.17918 21 9 H 1S -0.24658 -0.14991 0.09729 0.22927 0.13901 22 10 H 1S -0.18990 0.26727 0.05894 0.04754 -0.01381 23 11 C 1S 0.14480 0.00921 -0.00395 -0.02424 0.01206 24 1PX 0.03678 0.01238 0.19221 -0.09159 -0.16344 25 1PY 0.09205 0.06332 0.01439 0.22694 -0.53376 26 1PZ -0.04947 -0.13120 0.44022 -0.20501 -0.03875 27 12 H 1S 0.07286 -0.03293 0.28319 -0.05696 -0.25271 28 13 H 1S 0.12585 0.10451 -0.24694 0.19853 -0.17900 29 14 C 1S -0.14164 0.02326 -0.00472 -0.02449 0.00782 30 1PX -0.00602 -0.00500 0.17779 -0.15473 0.00066 31 1PY 0.10204 -0.07262 -0.07002 -0.18983 0.55810 32 1PZ 0.03097 -0.13213 0.43896 -0.20959 -0.05172 33 15 H 1S -0.11567 0.11327 -0.24638 0.20148 -0.17005 34 16 H 1S -0.08095 -0.02417 0.28122 -0.05853 -0.26202 11 12 13 14 15 O O O O O Eigenvalues -- -0.50838 -0.46060 -0.45387 -0.43913 -0.42914 1 1 C 1S 0.05621 0.04127 0.00000 -0.00620 -0.00072 2 1PX 0.00021 -0.14789 0.28698 0.08953 0.12158 3 1PY 0.47365 -0.04297 -0.06487 0.30993 0.06123 4 1PZ 0.10727 -0.30570 -0.24820 0.06048 0.19559 5 2 H 1S 0.17755 -0.23444 -0.07357 0.17194 0.16651 6 3 H 1S -0.32623 0.08633 0.05564 -0.26924 -0.07022 7 4 C 1S 0.05161 -0.07491 -0.02273 -0.05133 0.01995 8 1PX 0.13101 0.23064 0.35439 -0.06678 -0.10540 9 1PY -0.01370 -0.02374 0.06027 -0.41421 0.01577 10 1PZ 0.21874 0.22581 -0.26968 -0.15976 -0.12719 11 5 H 1S -0.14066 -0.28044 -0.04325 0.22486 0.14295 12 6 C 1S -0.05622 0.07748 -0.02042 -0.05020 -0.02115 13 1PX -0.17857 -0.24293 0.30225 0.06645 0.10812 14 1PY 0.04525 0.06107 -0.16693 0.41535 0.00354 15 1PZ -0.23004 -0.20614 -0.29298 -0.16828 0.12347 16 7 H 1S 0.16683 0.27922 -0.02191 0.23501 -0.13163 17 8 C 1S -0.04378 -0.04177 -0.00115 -0.00696 0.00039 18 1PX 0.15172 0.10521 0.31359 -0.00259 -0.09859 19 1PY 0.46952 -0.08686 -0.03350 -0.33071 0.08218 20 1PZ -0.04428 0.31831 -0.23604 0.06466 -0.19356 21 9 H 1S -0.14194 0.23527 -0.06486 0.18045 -0.16090 22 10 H 1S 0.34186 -0.08810 0.05164 -0.27446 0.05601 23 11 C 1S -0.01086 -0.00490 -0.02155 -0.00443 0.00445 24 1PX -0.02336 0.10036 -0.30737 -0.13740 0.16835 25 1PY -0.10325 -0.01522 -0.01648 0.07798 -0.02279 26 1PZ -0.03858 0.22840 0.19329 0.02193 0.39941 27 12 H 1S -0.06779 0.17584 -0.01999 -0.01060 0.30429 28 13 H 1S -0.01481 -0.17361 -0.09583 0.03089 -0.29512 29 14 C 1S 0.01467 0.00636 -0.02144 -0.00847 -0.00451 30 1PX -0.00233 -0.07888 -0.28780 -0.14609 -0.16661 31 1PY 0.10541 0.00027 0.10120 -0.03542 0.03003 32 1PZ 0.02446 -0.24723 0.16998 0.03735 -0.39899 33 15 H 1S -0.05401 0.18593 -0.07474 0.01835 0.29335 34 16 H 1S -0.02646 -0.17378 -0.02852 0.00204 -0.30410 16 17 18 19 20 O O V V V Eigenvalues -- -0.33995 -0.33308 0.01608 0.03987 0.09113 1 1 C 1S 0.06005 -0.00833 0.04827 -0.00962 0.02887 2 1PX 0.34760 -0.35796 0.47651 0.13278 0.34079 3 1PY 0.06887 -0.02391 0.03623 -0.00228 0.02084 4 1PZ -0.15097 0.24924 -0.29879 -0.09597 -0.19103 5 2 H 1S 0.08104 0.02760 -0.00752 -0.05212 -0.01271 6 3 H 1S -0.03503 0.01503 -0.00490 0.00268 0.01676 7 4 C 1S -0.00405 -0.00198 0.00469 0.01480 0.04818 8 1PX 0.38537 -0.10214 -0.27678 -0.31828 -0.33182 9 1PY -0.04381 -0.00894 -0.00107 0.04661 0.05547 10 1PZ -0.34078 0.11849 0.22667 0.25270 0.29373 11 5 H 1S 0.03421 -0.02644 0.02324 -0.00443 -0.00533 12 6 C 1S -0.00500 -0.00330 0.00665 -0.01446 -0.04982 13 1PX 0.11596 0.37207 -0.30501 0.26649 0.33634 14 1PY -0.00419 -0.09240 0.09578 -0.03993 -0.05486 15 1PZ -0.07082 -0.35062 0.25945 -0.20781 -0.29904 16 7 H 1S -0.00649 0.04092 0.02240 0.00972 0.00402 17 8 C 1S 0.02423 0.06358 0.05133 0.01757 -0.03520 18 1PX -0.13634 0.42034 0.44861 -0.03811 -0.33565 19 1PY 0.03164 -0.21124 -0.18450 0.00376 0.13403 20 1PZ 0.14109 -0.24449 -0.30247 0.03312 0.20014 21 9 H 1S 0.06898 0.05615 -0.01924 0.05424 0.01249 22 10 H 1S -0.00063 -0.03443 -0.00683 0.00164 -0.01735 23 11 C 1S -0.03339 -0.06691 -0.02090 -0.04888 0.04188 24 1PX 0.50604 0.14507 0.06229 0.53533 -0.33007 25 1PY -0.12874 -0.08878 -0.03031 -0.12915 0.08304 26 1PZ -0.21382 -0.03469 -0.03053 -0.21576 0.13885 27 12 H 1S -0.00061 -0.03483 -0.04117 0.03103 0.00517 28 13 H 1S 0.00884 -0.06822 -0.03345 0.02284 0.00325 29 14 C 1S -0.06750 0.00630 -0.02777 0.03580 -0.03479 30 1PX 0.40366 0.38426 0.18549 -0.52922 0.32768 31 1PY 0.02556 -0.04604 0.00126 0.03752 -0.01769 32 1PZ -0.13184 -0.17291 -0.07548 0.20662 -0.13268 33 15 H 1S -0.05690 0.03762 -0.02625 -0.02494 -0.00153 34 16 H 1S -0.02776 0.01427 -0.03086 -0.03289 -0.00267 21 22 23 24 25 V V V V V Eigenvalues -- 0.17526 0.19499 0.20984 0.21588 0.21710 1 1 C 1S 0.01098 -0.09534 -0.02984 -0.05435 0.12309 2 1PX -0.04976 0.18927 0.00217 -0.01775 -0.04113 3 1PY 0.19223 -0.05947 -0.05344 -0.02758 0.43168 4 1PZ 0.00822 0.29769 -0.01311 -0.04747 0.00973 5 2 H 1S -0.08764 -0.25232 0.04172 0.09419 -0.21787 6 3 H 1S 0.23810 0.06867 -0.03090 0.00525 0.31957 7 4 C 1S 0.21859 0.00906 0.03395 0.04807 -0.22303 8 1PX 0.08145 0.25482 0.00711 -0.03120 -0.07798 9 1PY 0.57689 -0.07166 -0.02481 -0.01075 0.16490 10 1PZ -0.01844 0.29616 0.01228 -0.02127 -0.11067 11 5 H 1S 0.07981 0.35842 -0.01875 -0.07604 0.09692 12 6 C 1S -0.21606 0.01852 0.03807 -0.02550 -0.26566 13 1PX 0.11269 0.26912 0.01822 0.03752 -0.13904 14 1PY 0.57275 -0.01990 0.02281 -0.00963 -0.12074 15 1PZ 0.02654 0.29875 0.01590 0.02934 -0.12109 16 7 H 1S -0.07876 0.35646 -0.01888 0.06511 0.11515 17 8 C 1S -0.01088 -0.09909 -0.03145 0.05227 0.14298 18 1PX 0.11257 0.20139 0.02432 0.02544 -0.19692 19 1PY 0.17043 -0.00830 0.05127 0.00905 -0.41545 20 1PZ -0.00268 0.30851 -0.00673 0.05233 -0.00651 21 9 H 1S 0.08577 -0.25914 0.03784 -0.08179 -0.22445 22 10 H 1S -0.24172 0.07287 -0.03190 -0.04565 0.32355 23 11 C 1S -0.00419 0.00821 -0.02501 -0.09149 0.01391 24 1PX 0.00043 -0.00383 -0.16883 0.14679 -0.00003 25 1PY 0.00577 0.00622 0.00390 0.58434 0.04396 26 1PZ -0.00023 -0.00321 -0.40533 -0.00696 -0.05680 27 12 H 1S -0.00440 0.00081 0.41769 -0.24763 0.02698 28 13 H 1S 0.00054 -0.01281 -0.37098 -0.23118 -0.08597 29 14 C 1S 0.00519 0.00920 -0.02351 0.10365 0.02217 30 1PX 0.00191 -0.00462 -0.15471 0.03128 -0.01113 31 1PY 0.00496 -0.00667 0.04451 0.59265 0.01216 32 1PZ 0.00146 -0.00198 -0.39223 0.01071 -0.05251 33 15 H 1S -0.00030 -0.01409 -0.36215 0.22269 -0.06262 34 16 H 1S 0.00201 -0.00047 0.40553 0.23262 0.04721 26 27 28 29 30 V V V V V Eigenvalues -- 0.21995 0.22124 0.22899 0.23583 0.23755 1 1 C 1S -0.20040 0.13542 0.40509 -0.21496 -0.07164 2 1PX 0.23641 0.04353 0.04221 0.01317 -0.00437 3 1PY -0.14925 0.15570 -0.08605 0.37618 0.03829 4 1PZ 0.34770 0.10439 0.12835 0.00834 -0.02730 5 2 H 1S -0.20449 -0.27604 -0.33547 0.03702 0.05226 6 3 H 1S 0.06709 0.05722 -0.33628 0.46452 0.06284 7 4 C 1S 0.33528 -0.35445 -0.03687 -0.10691 -0.05366 8 1PX 0.22203 0.11302 -0.07144 -0.10655 0.03708 9 1PY -0.14499 -0.04552 0.04298 -0.22817 -0.01582 10 1PZ 0.20708 0.17104 -0.10009 -0.10243 0.05915 11 5 H 1S -0.04282 0.42928 -0.05448 -0.11569 0.08300 12 6 C 1S -0.32379 0.33858 -0.01140 0.07235 0.04324 13 1PX -0.24200 -0.12269 -0.08969 0.03352 -0.03182 14 1PY -0.05970 -0.01498 -0.04390 -0.27627 -0.01123 15 1PZ -0.18956 -0.16993 -0.10824 0.11795 -0.04833 16 7 H 1S 0.05171 -0.41408 -0.06746 0.16213 -0.06294 17 8 C 1S 0.19025 -0.14090 0.43357 0.18669 0.04608 18 1PX -0.25539 -0.00047 0.07081 0.08190 0.00240 19 1PY -0.03084 0.14807 0.10782 0.35586 0.03849 20 1PZ -0.34739 -0.11501 0.13267 -0.03910 0.01061 21 9 H 1S 0.21763 0.28348 -0.34158 0.00744 -0.02012 22 10 H 1S -0.09134 -0.03939 -0.38806 -0.43750 -0.04540 23 11 C 1S -0.00569 -0.06951 0.09648 -0.03958 0.52239 24 1PX 0.01961 0.00818 0.01632 -0.01485 0.07168 25 1PY 0.02458 0.12734 0.04439 -0.03125 -0.15361 26 1PZ 0.00102 -0.01680 -0.01998 -0.01468 0.07818 27 12 H 1S -0.01400 -0.00481 -0.05680 0.05910 -0.37794 28 13 H 1S -0.00886 -0.02616 -0.09639 0.03413 -0.22595 29 14 C 1S 0.00576 0.06992 0.07462 0.02667 -0.49743 30 1PX -0.01250 0.02715 -0.00821 0.00578 -0.10779 31 1PY 0.02928 0.12400 -0.07397 -0.02462 -0.14629 32 1PZ -0.00348 0.01592 -0.01339 0.01664 -0.08811 33 15 H 1S 0.00598 0.02391 -0.09227 -0.02039 0.19558 34 16 H 1S 0.01705 0.00650 -0.05664 -0.04916 0.35703 31 32 33 34 V V V V Eigenvalues -- 0.23852 0.24648 0.24673 0.24897 1 1 C 1S 0.12062 0.04173 0.04385 -0.33886 2 1PX -0.17226 0.01865 0.02654 -0.06356 3 1PY -0.12646 0.01228 0.00100 -0.10000 4 1PZ -0.24814 0.02291 0.02971 -0.16466 5 2 H 1S 0.18273 -0.06038 -0.06206 0.41091 6 3 H 1S -0.22466 -0.01615 -0.03201 0.11136 7 4 C 1S -0.30067 -0.00671 0.00704 -0.03132 8 1PX 0.09214 -0.01417 -0.01163 0.19853 9 1PY 0.24766 -0.00438 0.00406 0.01005 10 1PZ 0.11219 -0.00706 -0.00069 0.26107 11 5 H 1S 0.37684 -0.00693 -0.01260 0.25649 12 6 C 1S -0.31343 0.01358 -0.00082 0.03256 13 1PX 0.01247 -0.02955 -0.03491 -0.17621 14 1PY -0.23729 0.00609 0.01606 0.07557 15 1PZ 0.11164 -0.02658 -0.03514 -0.25389 16 7 H 1S 0.37680 -0.03987 -0.03789 -0.25086 17 8 C 1S 0.09691 0.07073 0.08222 0.31285 18 1PX -0.12561 0.02558 0.01927 0.01709 19 1PY 0.13935 -0.01660 -0.02753 -0.11032 20 1PZ -0.23680 0.04034 0.04093 0.15331 21 9 H 1S 0.17597 -0.09068 -0.10617 -0.38048 22 10 H 1S -0.17606 -0.04121 -0.03439 -0.09754 23 11 C 1S -0.04076 -0.31467 -0.18671 -0.05615 24 1PX -0.00471 0.08142 -0.16126 0.00071 25 1PY -0.02167 -0.17812 -0.20735 0.00218 26 1PZ 0.00092 0.36507 -0.25822 -0.01719 27 12 H 1S 0.03561 0.00553 0.41874 0.06032 28 13 H 1S 0.03412 0.55495 0.00953 0.02992 29 14 C 1S -0.02761 -0.15241 -0.36532 0.09901 30 1PX 0.00465 -0.11803 0.11656 -0.00063 31 1PY 0.02780 0.22256 0.18775 -0.03194 32 1PZ -0.00249 -0.32752 0.31938 0.01469 33 15 H 1S 0.02648 -0.07820 0.57172 -0.07257 34 16 H 1S 0.03008 0.43974 0.08919 -0.10346 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12312 2 1PX 0.03077 1.00868 3 1PY -0.03619 0.02619 1.08951 4 1PZ 0.03680 0.03410 0.04187 1.06927 5 2 H 1S 0.55351 0.37097 0.26761 0.66724 0.84650 6 3 H 1S 0.55385 -0.06409 -0.80668 -0.09612 -0.00503 7 4 C 1S 0.31398 -0.26960 0.32008 -0.28563 0.00258 8 1PX 0.29308 0.43101 0.25728 -0.55099 -0.02230 9 1PY -0.30567 0.20996 -0.16202 0.28622 0.01132 10 1PZ 0.28128 -0.63619 0.25511 0.11354 -0.00491 11 5 H 1S -0.01121 0.01488 -0.00775 0.01985 0.08465 12 6 C 1S -0.00319 -0.00123 -0.01607 -0.00841 -0.01902 13 1PX 0.00524 0.00619 0.01849 0.00826 0.02445 14 1PY 0.00868 -0.02193 0.02167 -0.00112 0.02037 15 1PZ -0.01361 0.01138 -0.00326 -0.00627 -0.01693 16 7 H 1S 0.03905 -0.04368 0.03487 -0.02057 0.00780 17 8 C 1S -0.02710 -0.03206 -0.01721 0.00935 0.00338 18 1PX -0.02202 -0.19947 -0.01872 0.11691 -0.00319 19 1PY 0.02524 0.08912 0.01216 -0.05166 -0.01488 20 1PZ 0.00728 0.12578 0.01249 -0.11520 0.00280 21 9 H 1S 0.00357 0.00268 0.01533 0.00259 0.04652 22 10 H 1S 0.01106 0.01221 0.00544 -0.00066 -0.00080 23 11 C 1S -0.00391 0.00551 -0.00471 -0.01063 -0.00333 24 1PX 0.03376 0.02451 0.01021 0.01403 0.04097 25 1PY -0.00666 0.01263 0.00171 -0.01274 -0.01152 26 1PZ -0.01444 -0.00826 -0.00403 -0.00902 -0.01422 27 12 H 1S 0.00396 0.02283 0.00451 -0.01407 0.00464 28 13 H 1S 0.00373 0.02092 0.00397 -0.01248 0.00213 29 14 C 1S -0.00694 0.05129 0.01490 -0.03755 0.00609 30 1PX -0.07162 -0.25388 -0.04198 0.13603 -0.02963 31 1PY 0.00746 -0.00602 0.00699 0.00937 0.00512 32 1PZ 0.01874 0.10260 0.01080 -0.06616 0.01941 33 15 H 1S 0.00822 0.01991 -0.00028 -0.01540 -0.00293 34 16 H 1S -0.00068 0.02737 -0.00432 -0.01668 0.01616 6 7 8 9 10 6 3 H 1S 0.86086 7 4 C 1S -0.01387 1.10235 8 1PX -0.01353 -0.05352 1.01034 9 1PY 0.00290 -0.01427 0.01754 0.98033 10 1PZ -0.00411 -0.04018 0.01888 0.02319 1.04128 11 5 H 1S -0.02092 0.56680 -0.46691 -0.28478 -0.58798 12 6 C 1S 0.05125 0.27082 0.06664 0.47480 0.03303 13 1PX -0.01601 -0.08944 0.24679 -0.16864 -0.15526 14 1PY -0.07228 -0.47115 -0.13186 -0.63831 -0.00611 15 1PZ 0.01025 0.02767 -0.14646 0.04767 0.21310 16 7 H 1S -0.01304 -0.02093 0.00309 -0.02340 -0.00954 17 8 C 1S 0.01088 -0.00313 0.00204 -0.00948 -0.01353 18 1PX 0.00906 0.00398 0.00932 0.02664 0.01108 19 1PY -0.00859 0.01554 -0.01365 0.01847 -0.00051 20 1PZ -0.00038 -0.00818 0.00697 -0.00158 -0.00486 21 9 H 1S -0.00118 -0.01872 0.01678 -0.02685 -0.01728 22 10 H 1S 0.00434 0.05116 0.00941 0.07310 0.01002 23 11 C 1S 0.00685 -0.00438 -0.02019 0.00036 0.01366 24 1PX -0.00060 0.01154 0.15208 -0.01454 -0.10979 25 1PY -0.00891 -0.00183 -0.04010 0.00185 0.02909 26 1PZ -0.00027 -0.00450 -0.06139 0.00438 0.04293 27 12 H 1S -0.00121 0.00159 0.00271 0.00133 -0.00145 28 13 H 1S -0.00137 0.00144 -0.00004 -0.00099 0.00119 29 14 C 1S -0.00336 -0.00214 -0.02312 0.00092 0.02435 30 1PX -0.00228 0.00035 -0.00607 0.00169 0.00232 31 1PY -0.00008 0.00087 0.02591 0.00031 -0.02144 32 1PZ 0.00213 0.00622 -0.00059 -0.00671 0.00328 33 15 H 1S 0.00822 0.00180 -0.01999 -0.00003 0.01345 34 16 H 1S 0.00766 0.00487 -0.02778 0.00003 0.02359 11 12 13 14 15 11 5 H 1S 0.86339 12 6 C 1S -0.02112 1.10273 13 1PX 0.01014 -0.04709 0.99908 14 1PY 0.02172 0.03159 -0.02406 0.99623 15 1PZ -0.00892 -0.03877 0.00682 -0.02734 1.04542 16 7 H 1S -0.01325 0.56697 -0.34686 0.42571 -0.58567 17 8 C 1S 0.03880 0.31241 0.38186 0.18915 0.27724 18 1PX -0.05260 -0.36054 0.22409 -0.33701 -0.68694 19 1PY -0.01880 -0.21196 -0.38265 0.04391 -0.03760 20 1PZ -0.02122 -0.28672 -0.61181 -0.09438 0.10571 21 9 H 1S 0.00779 0.00265 -0.02598 -0.00299 -0.00404 22 10 H 1S -0.01305 -0.01378 -0.01542 0.00191 -0.00284 23 11 C 1S 0.00252 -0.00196 -0.02371 0.00711 0.02611 24 1PX -0.00165 0.00042 -0.01429 0.00376 0.01036 25 1PY -0.00034 -0.00066 -0.02221 0.00808 0.02056 26 1PZ 0.00072 0.00666 0.00047 0.00703 0.00438 27 12 H 1S 0.00115 0.00590 -0.02994 0.01032 0.02757 28 13 H 1S 0.00195 0.00168 -0.02254 0.00725 0.01569 29 14 C 1S 0.00043 -0.00428 -0.01854 0.00562 0.01313 30 1PX -0.01363 0.01151 0.16976 -0.03987 -0.12570 31 1PY 0.00333 -0.00173 -0.00958 0.00030 0.00633 32 1PZ 0.00312 -0.00425 -0.06601 0.01650 0.04772 33 15 H 1S 0.00690 0.00153 0.00012 0.00092 0.00144 34 16 H 1S 0.00036 0.00152 0.00190 -0.00214 -0.00128 16 17 18 19 20 16 7 H 1S 0.86280 17 8 C 1S -0.01115 1.12336 18 1PX 0.01650 0.04091 0.99468 19 1PY 0.00236 0.02383 0.00553 1.09664 20 1PZ 0.01966 0.03692 0.02135 -0.05068 1.06662 21 9 H 1S 0.08417 0.55316 0.25339 -0.37575 0.67034 22 10 H 1S -0.02092 0.55317 0.19366 0.78752 -0.08514 23 11 C 1S 0.00074 -0.00385 0.05444 -0.03560 -0.04298 24 1PX -0.01427 -0.08005 -0.22384 0.11748 0.13175 25 1PY 0.00081 0.01744 0.08051 -0.03129 -0.05155 26 1PZ 0.00349 0.02320 0.10065 -0.04470 -0.06651 27 12 H 1S 0.00040 -0.00029 0.02984 -0.00477 -0.01714 28 13 H 1S 0.00716 0.00801 0.01830 -0.00585 -0.01476 29 14 C 1S 0.00236 -0.00385 0.00602 0.00338 -0.01008 30 1PX -0.00158 0.03626 0.01329 -0.01189 0.01831 31 1PY 0.00085 -0.00368 -0.01638 0.01069 0.00754 32 1PZ 0.00054 -0.01556 -0.00613 0.00557 -0.00952 33 15 H 1S 0.00210 0.00391 0.01763 -0.01001 -0.01122 34 16 H 1S 0.00095 0.00373 0.01839 -0.01054 -0.01325 21 22 23 24 25 21 9 H 1S 0.84687 22 10 H 1S -0.00595 0.86157 23 11 C 1S 0.00591 -0.00376 1.11765 24 1PX -0.02891 -0.00444 0.01392 1.02359 25 1PY 0.00270 0.00147 0.06138 0.00521 1.02695 26 1PZ 0.01795 0.00263 -0.00375 0.03817 -0.01212 27 12 H 1S 0.01330 0.00779 0.55486 0.38189 0.35991 28 13 H 1S -0.00225 0.00766 0.55488 -0.12532 0.43549 29 14 C 1S -0.00326 0.00764 0.31605 -0.12124 -0.49301 30 1PX 0.04672 0.00599 0.01481 0.77116 -0.24605 31 1PY -0.00181 0.00943 0.50727 -0.16692 -0.59575 32 1PZ -0.01540 -0.00164 0.02472 -0.26528 0.05288 33 15 H 1S 0.00186 -0.00136 -0.00527 0.01241 0.01179 34 16 H 1S 0.00509 -0.00096 -0.00672 0.01195 0.01542 26 27 28 29 30 26 1PZ 1.11681 27 12 H 1S 0.62031 0.86145 28 13 H 1S -0.67458 -0.01056 0.85466 29 14 C 1S 0.01833 -0.00652 -0.00512 1.11789 30 1PX -0.27034 0.01034 0.01110 -0.00261 1.02586 31 1PY 0.02346 -0.01819 -0.01481 -0.06306 -0.00228 32 1PZ 0.21647 -0.01734 0.00517 -0.00480 0.03835 33 15 H 1S 0.00611 0.08471 -0.02570 0.55580 -0.25551 34 16 H 1S -0.01597 -0.02599 0.08480 0.55572 0.24963 31 32 33 34 31 1PY 1.02912 32 1PZ -0.00030 1.11861 33 15 H 1S -0.37818 -0.67175 0.85418 34 16 H 1S -0.45701 0.62354 -0.00968 0.86158 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12312 2 1PX 0.00000 1.00868 3 1PY 0.00000 0.00000 1.08951 4 1PZ 0.00000 0.00000 0.00000 1.06927 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84650 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86086 7 4 C 1S 0.00000 1.10235 8 1PX 0.00000 0.00000 1.01034 9 1PY 0.00000 0.00000 0.00000 0.98033 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.04128 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86339 12 6 C 1S 0.00000 1.10273 13 1PX 0.00000 0.00000 0.99908 14 1PY 0.00000 0.00000 0.00000 0.99623 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.04542 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86280 17 8 C 1S 0.00000 1.12336 18 1PX 0.00000 0.00000 0.99468 19 1PY 0.00000 0.00000 0.00000 1.09664 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06662 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 0.84687 22 10 H 1S 0.00000 0.86157 23 11 C 1S 0.00000 0.00000 1.11765 24 1PX 0.00000 0.00000 0.00000 1.02359 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02695 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 1.11681 27 12 H 1S 0.00000 0.86145 28 13 H 1S 0.00000 0.00000 0.85466 29 14 C 1S 0.00000 0.00000 0.00000 1.11789 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02586 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 1.02912 32 1PZ 0.00000 1.11861 33 15 H 1S 0.00000 0.00000 0.85418 34 16 H 1S 0.00000 0.00000 0.00000 0.86158 Gross orbital populations: 1 1 1 C 1S 1.12312 2 1PX 1.00868 3 1PY 1.08951 4 1PZ 1.06927 5 2 H 1S 0.84650 6 3 H 1S 0.86086 7 4 C 1S 1.10235 8 1PX 1.01034 9 1PY 0.98033 10 1PZ 1.04128 11 5 H 1S 0.86339 12 6 C 1S 1.10273 13 1PX 0.99908 14 1PY 0.99623 15 1PZ 1.04542 16 7 H 1S 0.86280 17 8 C 1S 1.12336 18 1PX 0.99468 19 1PY 1.09664 20 1PZ 1.06662 21 9 H 1S 0.84687 22 10 H 1S 0.86157 23 11 C 1S 1.11765 24 1PX 1.02359 25 1PY 1.02695 26 1PZ 1.11681 27 12 H 1S 0.86145 28 13 H 1S 0.85466 29 14 C 1S 1.11789 30 1PX 1.02586 31 1PY 1.02912 32 1PZ 1.11861 33 15 H 1S 0.85418 34 16 H 1S 0.86158 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.290583 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846496 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.860855 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.134302 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863395 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.143466 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862795 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.281307 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846871 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861574 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.285004 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861452 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854664 0.000000 0.000000 0.000000 14 C 0.000000 4.291480 0.000000 0.000000 15 H 0.000000 0.000000 0.854179 0.000000 16 H 0.000000 0.000000 0.000000 0.861576 Mulliken charges: 1 1 C -0.290583 2 H 0.153504 3 H 0.139145 4 C -0.134302 5 H 0.136605 6 C -0.143466 7 H 0.137205 8 C -0.281307 9 H 0.153129 10 H 0.138426 11 C -0.285004 12 H 0.138548 13 H 0.145336 14 C -0.291480 15 H 0.145821 16 H 0.138424 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002066 4 C 0.002303 6 C -0.006261 8 C 0.010247 11 C -0.001120 14 C -0.007236 APT charges: 1 1 C -0.290583 2 H 0.153504 3 H 0.139145 4 C -0.134302 5 H 0.136605 6 C -0.143466 7 H 0.137205 8 C -0.281307 9 H 0.153129 10 H 0.138426 11 C -0.285004 12 H 0.138548 13 H 0.145336 14 C -0.291480 15 H 0.145821 16 H 0.138424 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002066 4 C 0.002303 6 C -0.006261 8 C 0.010247 11 C -0.001120 14 C -0.007236 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2747 Y= -0.0012 Z= 0.1233 Tot= 0.3011 N-N= 1.434236132212D+02 E-N=-2.448186557143D+02 KE=-2.102033471428D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057959 -1.072299 2 O -0.959193 -0.975480 3 O -0.934181 -0.943520 4 O -0.805335 -0.816309 5 O -0.752457 -0.778742 6 O -0.661420 -0.681962 7 O -0.620682 -0.611726 8 O -0.588609 -0.585942 9 O -0.537897 -0.502781 10 O -0.515909 -0.491750 11 O -0.508384 -0.504274 12 O -0.460597 -0.479089 13 O -0.453870 -0.445951 14 O -0.439128 -0.446894 15 O -0.429139 -0.460099 16 O -0.339945 -0.358238 17 O -0.333080 -0.355111 18 V 0.016075 -0.263246 19 V 0.039873 -0.251485 20 V 0.091127 -0.220146 21 V 0.175256 -0.176818 22 V 0.194994 -0.202940 23 V 0.209839 -0.237595 24 V 0.215877 -0.164070 25 V 0.217104 -0.195261 26 V 0.219950 -0.164129 27 V 0.221244 -0.239992 28 V 0.228987 -0.244537 29 V 0.235832 -0.196554 30 V 0.237549 -0.233377 31 V 0.238522 -0.202574 32 V 0.246481 -0.210803 33 V 0.246733 -0.216092 34 V 0.248966 -0.209329 Total kinetic energy from orbitals=-2.102033471428D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 37.517 2.542 55.867 12.968 -2.148 26.264 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 -0.018435012 -0.004319433 0.006931355 2 1 -0.000009726 0.000020156 -0.000025595 3 1 -0.000002645 -0.000004779 -0.000043951 4 6 -0.000032155 0.000011275 0.000028680 5 1 -0.000002599 -0.000031079 -0.000031318 6 6 -0.000015878 0.000056988 -0.000148730 7 1 -0.000047113 0.000019870 0.000019177 8 6 -0.019147431 0.010845493 0.008286062 9 1 0.000003944 -0.000019658 0.000027222 10 1 0.000032299 -0.000018639 -0.000016754 11 6 0.019332250 -0.010784499 -0.008331456 12 1 -0.000025155 0.000040887 0.000000225 13 1 -0.000086652 0.000024718 0.000101863 14 6 0.018453730 0.004177890 -0.006752401 15 1 -0.000004135 -0.000018160 -0.000037189 16 1 -0.000013723 -0.000001029 -0.000007190 ------------------------------------------------------------------- Cartesian Forces: Max 0.019332250 RMS 0.006328777 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017030285 RMS 0.002713285 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00839 0.00165 0.00588 0.00806 0.01050 Eigenvalues --- 0.01132 0.01312 0.01477 0.01523 0.01860 Eigenvalues --- 0.02111 0.02284 0.02538 0.02586 0.02971 Eigenvalues --- 0.03354 0.03835 0.04276 0.04504 0.05366 Eigenvalues --- 0.05816 0.05989 0.06579 0.08016 0.09007 Eigenvalues --- 0.10762 0.10990 0.12092 0.21869 0.22796 Eigenvalues --- 0.25011 0.26120 0.26428 0.27089 0.27247 Eigenvalues --- 0.27364 0.27686 0.27953 0.40305 0.61355 Eigenvalues --- 0.62844 0.70770 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D17 D42 1 0.49773 0.48697 -0.24272 0.23558 -0.19714 D47 D1 D20 A17 D23 1 0.19113 -0.18178 0.17587 0.15261 -0.15176 RFO step: Lambda0=1.769486210D-02 Lambda=-4.98433418D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.530 Iteration 1 RMS(Cart)= 0.02835676 RMS(Int)= 0.00153228 Iteration 2 RMS(Cart)= 0.00121840 RMS(Int)= 0.00086569 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00086569 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04879 -0.00063 0.00000 -0.00009 0.00025 2.04904 R2 2.04348 0.00001 0.00000 0.00117 0.00117 2.04465 R3 2.55618 0.00062 0.00000 0.01879 0.01900 2.57517 R4 4.27341 0.01667 0.00000 -0.16240 -0.16233 4.11108 R5 4.40150 0.00336 0.00000 -0.01654 -0.01664 4.38487 R6 2.06067 0.00004 0.00000 -0.00098 -0.00098 2.05969 R7 2.72953 0.00124 0.00000 -0.02650 -0.02628 2.70325 R8 2.06020 0.00002 0.00000 -0.00119 -0.00119 2.05901 R9 2.55952 0.00078 0.00000 0.01994 0.01996 2.57948 R10 2.05056 0.00003 0.00000 0.00033 0.00075 2.05132 R11 2.04516 -0.00001 0.00000 0.00166 0.00166 2.04682 R12 4.15740 0.01703 0.00000 -0.14721 -0.14762 4.00979 R13 4.36992 0.00417 0.00000 -0.01851 -0.01849 4.35143 R14 4.14554 0.00224 0.00000 0.06254 0.06237 4.20790 R15 2.04647 -0.00128 0.00000 0.00021 0.00037 2.04684 R16 2.04756 -0.00006 0.00000 0.00147 0.00147 2.04903 R17 2.55587 -0.00107 0.00000 0.02294 0.02271 2.57858 R18 2.04508 0.00004 0.00000 0.00091 0.00091 2.04599 R19 2.04415 -0.00001 0.00000 0.00041 0.00041 2.04456 A1 1.97588 -0.00011 0.00000 -0.00008 -0.00154 1.97434 A2 2.15235 0.00064 0.00000 -0.00702 -0.00890 2.14345 A3 2.13239 -0.00004 0.00000 -0.01005 -0.01009 2.12230 A4 1.80626 -0.00064 0.00000 -0.03033 -0.03059 1.77568 A5 1.70135 0.00371 0.00000 0.03964 0.04006 1.74142 A6 2.11204 -0.00004 0.00000 -0.00623 -0.00615 2.10590 A7 2.12412 0.00001 0.00000 -0.01293 -0.01357 2.11055 A8 2.03600 0.00011 0.00000 0.01483 0.01497 2.05097 A9 2.03665 0.00003 0.00000 0.01510 0.01529 2.05193 A10 2.12277 0.00009 0.00000 -0.01359 -0.01443 2.10835 A11 2.11157 -0.00004 0.00000 -0.00607 -0.00584 2.10573 A12 2.14729 0.00053 0.00000 -0.00925 -0.01230 2.13499 A13 2.12828 -0.00028 0.00000 -0.01359 -0.01406 2.11422 A14 1.72322 0.00334 0.00000 0.03886 0.03919 1.76241 A15 1.97674 0.00021 0.00000 -0.00062 -0.00175 1.97498 A16 1.78112 0.00015 0.00000 -0.00857 -0.00877 1.77235 A17 1.50365 0.00564 0.00000 -0.05417 -0.05392 1.44973 A18 1.49890 -0.00108 0.00000 0.04499 0.04518 1.54408 A19 1.50537 0.00077 0.00000 0.06298 0.06390 1.56927 A20 1.91648 -0.00062 0.00000 0.00615 0.00596 1.92244 A21 1.97703 -0.00019 0.00000 0.06774 0.06777 2.04481 A22 1.71879 0.00036 0.00000 0.00472 0.00538 1.72417 A23 1.99139 -0.00036 0.00000 -0.00330 -0.00715 1.98424 A24 2.13261 0.00131 0.00000 -0.00937 -0.01046 2.12215 A25 2.12832 -0.00072 0.00000 -0.01711 -0.01950 2.10882 A26 1.91676 -0.00144 0.00000 -0.00142 -0.00191 1.91484 A27 1.47473 0.00109 0.00000 0.06866 0.06967 1.54440 A28 1.48615 0.00017 0.00000 0.04593 0.04661 1.53277 A29 1.73483 -0.00013 0.00000 -0.00700 -0.00577 1.72905 A30 1.93688 -0.00010 0.00000 0.07557 0.07531 2.01219 A31 1.20323 0.00039 0.00000 0.04260 0.04224 1.24547 A32 2.13327 -0.00076 0.00000 -0.01548 -0.01767 2.11560 A33 2.13724 0.00082 0.00000 -0.01000 -0.01141 2.12583 A34 1.99200 0.00000 0.00000 0.00146 -0.00213 1.98986 D1 -2.90521 -0.00256 0.00000 0.09120 0.09116 -2.81405 D2 0.40068 -0.00315 0.00000 0.12187 0.12144 0.52212 D3 -0.00578 0.00002 0.00000 0.00053 0.00059 -0.00519 D4 -2.98308 -0.00056 0.00000 0.03119 0.03087 -2.95221 D5 1.93394 0.00190 0.00000 -0.01226 -0.01250 1.92144 D6 -1.04336 0.00132 0.00000 0.01840 0.01778 -1.02557 D7 3.09009 -0.00056 0.00000 -0.00948 -0.00996 3.08013 D8 0.95508 0.00002 0.00000 -0.01787 -0.01766 0.93742 D9 -1.04961 0.00019 0.00000 -0.00319 -0.00442 -1.05402 D10 0.89583 -0.00175 0.00000 -0.00393 -0.00381 0.89202 D11 -1.23918 -0.00117 0.00000 -0.01232 -0.01151 -1.25069 D12 3.03932 -0.00100 0.00000 0.00236 0.00174 3.04105 D13 2.98022 0.00050 0.00000 -0.02325 -0.02336 2.95686 D14 0.00432 -0.00004 0.00000 0.00788 0.00778 0.01210 D15 -0.00387 -0.00005 0.00000 0.00789 0.00779 0.00392 D16 -2.97978 -0.00059 0.00000 0.03903 0.03893 -2.94085 D17 -0.42761 0.00291 0.00000 -0.12908 -0.12864 -0.55625 D18 2.99637 0.00081 0.00000 -0.02387 -0.02390 2.97247 D19 1.07367 -0.00166 0.00000 -0.03589 -0.03538 1.03829 D20 2.88673 0.00234 0.00000 -0.09855 -0.09848 2.78825 D21 0.02752 0.00024 0.00000 0.00665 0.00626 0.03378 D22 -1.89519 -0.00224 0.00000 -0.00536 -0.00522 -1.90040 D23 2.06812 -0.00047 0.00000 0.08164 0.08124 2.14936 D24 -1.33378 0.00139 0.00000 -0.01712 -0.01758 -1.35136 D25 -3.06467 0.00052 0.00000 0.00406 0.00408 -3.06059 D26 1.21982 0.00085 0.00000 0.01897 0.01833 1.23816 D27 -0.92136 0.00142 0.00000 0.01210 0.01200 -0.90936 D28 1.02885 -0.00047 0.00000 0.00719 0.00762 1.03647 D29 -0.96985 -0.00014 0.00000 0.02210 0.02187 -0.94798 D30 -3.11103 0.00043 0.00000 0.01523 0.01553 -3.09550 D31 2.12570 0.00012 0.00000 0.01425 0.01581 2.14150 D32 0.01266 0.00015 0.00000 -0.00365 -0.00359 0.00907 D33 -0.44287 0.00092 0.00000 -0.00970 -0.00936 -0.45222 D34 1.69036 0.00023 0.00000 0.07511 0.07490 1.76526 D35 -1.68118 0.00057 0.00000 -0.05636 -0.05609 -1.73727 D36 0.46847 -0.00045 0.00000 0.00384 0.00352 0.47199 D37 0.01294 0.00031 0.00000 -0.00221 -0.00225 0.01069 D38 2.14617 -0.00038 0.00000 0.08260 0.08201 2.22818 D39 -1.22538 -0.00004 0.00000 -0.04887 -0.04898 -1.27436 D40 1.72036 -0.00105 0.00000 0.05323 0.05293 1.77329 D41 1.26484 -0.00028 0.00000 0.04718 0.04717 1.31200 D42 -2.88512 -0.00097 0.00000 0.13200 0.13142 -2.75370 D43 0.02652 -0.00063 0.00000 0.00053 0.00044 0.02695 D44 -1.70128 -0.00007 0.00000 -0.07961 -0.07924 -1.78052 D45 -2.15681 0.00069 0.00000 -0.08566 -0.08501 -2.24181 D46 -0.02358 0.00000 0.00000 -0.00084 -0.00075 -0.02433 D47 2.88806 0.00034 0.00000 -0.13231 -0.13174 2.75632 Item Value Threshold Converged? Maximum Force 0.017030 0.000450 NO RMS Force 0.002713 0.000300 NO Maximum Displacement 0.112311 0.001800 NO RMS Displacement 0.028524 0.001200 NO Predicted change in Energy= 6.556825D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637837 -1.344742 0.495759 2 1 0 -0.227175 -1.036882 1.450902 3 1 0 -0.676460 -2.419431 0.376430 4 6 0 -1.369466 -0.511616 -0.296474 5 1 0 -2.013134 -0.912339 -1.079472 6 6 0 -1.140708 0.900443 -0.287354 7 1 0 -1.625766 1.494850 -1.061040 8 6 0 -0.173298 1.446653 0.505743 9 1 0 0.100219 1.019375 1.465405 10 1 0 0.111408 2.486920 0.405942 11 6 0 1.555951 0.460607 -0.228981 12 1 0 2.129137 0.947078 0.550758 13 1 0 1.492192 1.035654 -1.146021 14 6 0 1.359962 -0.889755 -0.235358 15 1 0 1.114626 -1.416822 -1.148718 16 1 0 1.747260 -1.525800 0.549518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084306 0.000000 3 H 1.081983 1.807702 0.000000 4 C 1.362722 2.152686 2.138414 0.000000 5 H 2.135360 3.099670 2.485492 1.089942 0.000000 6 C 2.430432 2.758497 3.417265 1.430498 2.162118 7 H 3.385692 3.830872 4.276575 2.162442 2.438227 8 C 2.829802 2.657852 3.900833 2.430882 3.385667 9 H 2.659697 2.082208 3.689781 2.758283 3.830689 10 H 3.905262 3.691038 4.969294 3.417250 4.274938 11 C 2.932105 2.871239 3.693886 3.083478 3.917483 12 H 3.593273 3.209137 4.385789 3.884046 4.824261 13 H 3.591483 3.741074 4.354137 3.362270 4.010787 14 C 2.175488 2.320371 2.619391 2.756175 3.477185 15 H 2.404293 2.950052 2.557203 2.777846 3.168939 16 H 2.392564 2.224843 2.589006 3.385004 4.143731 6 7 8 9 10 6 C 0.000000 7 H 1.089583 0.000000 8 C 1.365002 2.137006 0.000000 9 H 2.150863 3.096454 1.085509 0.000000 10 H 2.136671 2.480728 1.083131 1.810049 0.000000 11 C 2.732916 3.447507 2.121887 2.302677 2.568224 12 H 3.375870 4.122772 2.356440 2.226727 2.542305 13 H 2.772679 3.152736 2.381406 2.959290 2.534033 14 C 3.075851 3.909305 2.891179 2.850320 3.656786 15 H 3.346370 3.999409 3.549010 3.714528 4.320025 16 H 3.863595 4.805781 3.539200 3.166940 4.335729 11 12 13 14 15 11 C 0.000000 12 H 1.083139 0.000000 13 H 1.084300 1.814553 0.000000 14 C 1.364525 2.140926 2.134008 0.000000 15 H 2.136685 3.083095 2.481371 1.082689 0.000000 16 H 2.142072 2.502191 3.082362 1.081935 1.815519 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560033 -1.374662 0.500545 2 1 0 -0.154123 -1.047009 1.451124 3 1 0 -0.547725 -2.449983 0.381298 4 6 0 -1.340123 -0.578240 -0.283152 5 1 0 -1.972304 -1.009932 -1.059014 6 6 0 -1.180162 0.843269 -0.276128 7 1 0 -1.702181 1.413240 -1.044125 8 6 0 -0.231598 1.436010 0.506249 9 1 0 0.073109 1.022731 1.462641 10 1 0 0.001086 2.488862 0.403609 11 6 0 1.535168 0.535002 -0.248155 12 1 0 2.092753 1.048916 0.525267 13 1 0 1.433257 1.106078 -1.164230 14 6 0 1.404969 -0.823289 -0.252784 15 1 0 1.175300 -1.361848 -1.163510 16 1 0 1.831498 -1.439597 0.527486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4022808 3.8110995 2.4249596 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8981687083 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: "\\icnas4.cc.ic.ac.uk\zm714\Yr 3\Spring Labs\Transition States\Exercise 1\TS\Pre TS molecular arrarngement.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999696 0.000078 -0.005768 -0.023983 Ang= 2.83 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) = 0.112219179440 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008525454 -0.005487980 0.005745096 2 1 0.000113603 0.000426626 0.000281355 3 1 -0.000401546 -0.000142584 0.000146863 4 6 -0.000153043 0.004845483 -0.002417631 5 1 -0.000265863 0.000195657 0.000070655 6 6 -0.001478412 -0.004773352 -0.002951328 7 1 -0.000277346 -0.000117434 0.000035717 8 6 -0.009085322 0.008787469 0.007085313 9 1 0.000265855 -0.000385867 0.000260605 10 1 0.000110715 0.000094056 0.000137823 11 6 0.012889347 -0.002241964 -0.005857078 12 1 -0.000502096 0.000161748 0.000791446 13 1 -0.001416863 0.000718027 0.000272826 14 6 0.010795186 -0.001657225 -0.004430980 15 1 -0.001370194 -0.000319406 0.000223799 16 1 -0.000698565 -0.000103254 0.000605518 ------------------------------------------------------------------- Cartesian Forces: Max 0.012889347 RMS 0.003980658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008610453 RMS 0.001589003 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02420 0.00165 0.00588 0.00806 0.01055 Eigenvalues --- 0.01139 0.01324 0.01479 0.01523 0.01860 Eigenvalues --- 0.02109 0.02278 0.02582 0.02611 0.02968 Eigenvalues --- 0.03357 0.03834 0.04289 0.04617 0.05363 Eigenvalues --- 0.05809 0.06053 0.06563 0.07994 0.09028 Eigenvalues --- 0.10754 0.10981 0.12085 0.21846 0.22779 Eigenvalues --- 0.24998 0.26120 0.26425 0.27086 0.27244 Eigenvalues --- 0.27360 0.27685 0.27952 0.40132 0.61343 Eigenvalues --- 0.62831 0.70457 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D17 D1 1 0.52054 0.50287 -0.23662 0.22058 -0.19074 D42 D20 D47 A17 D23 1 -0.18239 0.17739 0.17605 0.16134 -0.13239 RFO step: Lambda0=4.910660184D-03 Lambda=-9.21401657D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.927 Iteration 1 RMS(Cart)= 0.02511956 RMS(Int)= 0.00122941 Iteration 2 RMS(Cart)= 0.00093577 RMS(Int)= 0.00068763 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00068763 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04904 -0.00014 0.00000 0.00161 0.00265 2.05169 R2 2.04465 0.00014 0.00000 0.00071 0.00071 2.04536 R3 2.57517 0.00378 0.00000 0.03125 0.03124 2.60641 R4 4.11108 0.00836 0.00000 -0.17676 -0.17657 3.93451 R5 4.38487 0.00228 0.00000 0.01033 0.00969 4.39456 R6 2.05969 0.00003 0.00000 -0.00037 -0.00037 2.05932 R7 2.70325 -0.00178 0.00000 -0.04368 -0.04363 2.65962 R8 2.05901 0.00003 0.00000 -0.00050 -0.00050 2.05851 R9 2.57948 0.00396 0.00000 0.03190 0.03197 2.61145 R10 2.05132 0.00010 0.00000 0.00116 0.00212 2.05343 R11 2.04682 0.00011 0.00000 0.00078 0.00078 2.04760 R12 4.00979 0.00861 0.00000 -0.14076 -0.14068 3.86910 R13 4.35143 0.00260 0.00000 0.02416 0.02341 4.37484 R14 4.20790 0.00122 0.00000 0.10231 0.10251 4.31042 R15 2.04684 -0.00012 0.00000 0.00143 0.00138 2.04821 R16 2.04903 0.00023 0.00000 0.00049 0.00049 2.04952 R17 2.57858 0.00407 0.00000 0.03631 0.03626 2.61484 R18 2.04599 0.00028 0.00000 0.00075 0.00075 2.04673 R19 2.04456 0.00025 0.00000 0.00136 0.00136 2.04592 A1 1.97434 0.00004 0.00000 0.00211 -0.00002 1.97432 A2 2.14345 0.00019 0.00000 -0.01477 -0.01664 2.12680 A3 2.12230 0.00019 0.00000 -0.01454 -0.01514 2.10716 A4 1.77568 0.00015 0.00000 -0.00463 -0.00467 1.77100 A5 1.74142 0.00095 0.00000 0.00825 0.00823 1.74964 A6 2.10590 -0.00009 0.00000 -0.01000 -0.00992 2.09598 A7 2.11055 0.00062 0.00000 -0.00911 -0.00933 2.10123 A8 2.05097 -0.00038 0.00000 0.01765 0.01775 2.06872 A9 2.05193 -0.00039 0.00000 0.01791 0.01796 2.06989 A10 2.10835 0.00060 0.00000 -0.00885 -0.00896 2.09938 A11 2.10573 -0.00005 0.00000 -0.00987 -0.00981 2.09592 A12 2.13499 0.00036 0.00000 -0.01399 -0.01574 2.11925 A13 2.11422 0.00021 0.00000 -0.01351 -0.01403 2.10020 A14 1.76241 0.00077 0.00000 0.00209 0.00206 1.76448 A15 1.97498 -0.00001 0.00000 -0.00144 -0.00300 1.97198 A16 1.77235 0.00017 0.00000 0.00258 0.00254 1.77489 A17 1.44973 0.00271 0.00000 -0.06920 -0.06902 1.38071 A18 1.54408 -0.00068 0.00000 0.04485 0.04478 1.58886 A19 1.56927 -0.00004 0.00000 0.04014 0.04094 1.61022 A20 1.92244 -0.00058 0.00000 0.00143 0.00147 1.92391 A21 2.04481 -0.00050 0.00000 0.04005 0.03959 2.08440 A22 1.72417 -0.00002 0.00000 0.00102 0.00173 1.72591 A23 1.98424 -0.00021 0.00000 -0.00107 -0.00322 1.98102 A24 2.12215 0.00079 0.00000 -0.01925 -0.02002 2.10213 A25 2.10882 -0.00008 0.00000 -0.01218 -0.01339 2.09543 A26 1.91484 -0.00072 0.00000 0.00421 0.00401 1.91885 A27 1.54440 0.00005 0.00000 0.04937 0.05046 1.59486 A28 1.53277 -0.00012 0.00000 0.04088 0.04097 1.57373 A29 1.72905 -0.00011 0.00000 -0.00479 -0.00374 1.72531 A30 2.01219 -0.00046 0.00000 0.05425 0.05364 2.06583 A31 1.24547 -0.00001 0.00000 0.04068 0.04099 1.28646 A32 2.11560 -0.00015 0.00000 -0.01313 -0.01472 2.10088 A33 2.12583 0.00053 0.00000 -0.01800 -0.01905 2.10677 A34 1.98986 -0.00011 0.00000 -0.00018 -0.00254 1.98733 D1 -2.81405 -0.00154 0.00000 0.09974 0.09963 -2.71442 D2 0.52212 -0.00239 0.00000 0.10675 0.10652 0.62864 D3 -0.00519 0.00007 0.00000 -0.00195 -0.00176 -0.00695 D4 -2.95221 -0.00079 0.00000 0.00507 0.00513 -2.94707 D5 1.92144 0.00102 0.00000 -0.00776 -0.00792 1.91352 D6 -1.02557 0.00016 0.00000 -0.00074 -0.00103 -1.02661 D7 3.08013 -0.00036 0.00000 -0.00187 -0.00227 3.07786 D8 0.93742 -0.00007 0.00000 -0.00871 -0.00883 0.92859 D9 -1.05402 0.00003 0.00000 -0.00402 -0.00493 -1.05895 D10 0.89202 -0.00098 0.00000 0.01243 0.01271 0.90473 D11 -1.25069 -0.00069 0.00000 0.00558 0.00615 -1.24454 D12 3.04105 -0.00059 0.00000 0.01028 0.01005 3.05111 D13 2.95686 0.00079 0.00000 -0.00880 -0.00885 2.94801 D14 0.01210 -0.00005 0.00000 -0.00318 -0.00325 0.00885 D15 0.00392 -0.00007 0.00000 0.00089 0.00087 0.00478 D16 -2.94085 -0.00091 0.00000 0.00651 0.00647 -2.93438 D17 -0.55625 0.00241 0.00000 -0.09885 -0.09868 -0.65492 D18 2.97247 0.00063 0.00000 -0.00724 -0.00734 2.96513 D19 1.03829 -0.00023 0.00000 -0.00606 -0.00587 1.03242 D20 2.78825 0.00158 0.00000 -0.09618 -0.09612 2.69213 D21 0.03378 -0.00021 0.00000 -0.00457 -0.00478 0.02900 D22 -1.90040 -0.00107 0.00000 -0.00339 -0.00331 -1.90371 D23 2.14936 -0.00115 0.00000 0.04481 0.04477 2.19413 D24 -1.35136 0.00054 0.00000 -0.04238 -0.04243 -1.39379 D25 -3.06059 0.00039 0.00000 0.00221 0.00221 -3.05837 D26 1.23816 0.00059 0.00000 0.00508 0.00445 1.24260 D27 -0.90936 0.00084 0.00000 0.00050 0.00027 -0.90910 D28 1.03647 -0.00020 0.00000 0.01514 0.01573 1.05220 D29 -0.94798 0.00000 0.00000 0.01800 0.01796 -0.93001 D30 -3.09550 0.00024 0.00000 0.01343 0.01378 -3.08171 D31 2.14150 0.00012 0.00000 0.02027 0.02077 2.16228 D32 0.00907 0.00009 0.00000 -0.00665 -0.00675 0.00232 D33 -0.45222 0.00040 0.00000 -0.00762 -0.00639 -0.45862 D34 1.76526 -0.00041 0.00000 0.05231 0.05258 1.81784 D35 -1.73727 0.00049 0.00000 -0.05290 -0.05215 -1.78942 D36 0.47199 -0.00016 0.00000 -0.00579 -0.00701 0.46498 D37 0.01069 0.00015 0.00000 -0.00675 -0.00665 0.00404 D38 2.22818 -0.00066 0.00000 0.05317 0.05233 2.28050 D39 -1.27436 0.00024 0.00000 -0.05203 -0.05240 -1.32676 D40 1.77329 -0.00080 0.00000 0.04196 0.04109 1.81439 D41 1.31200 -0.00049 0.00000 0.04099 0.04145 1.35345 D42 -2.75370 -0.00130 0.00000 0.10092 0.10043 -2.65327 D43 0.02695 -0.00040 0.00000 -0.00429 -0.00430 0.02265 D44 -1.78052 0.00059 0.00000 -0.05245 -0.05287 -1.83339 D45 -2.24181 0.00090 0.00000 -0.05342 -0.05251 -2.29432 D46 -0.02433 0.00008 0.00000 0.00651 0.00647 -0.01786 D47 2.75632 0.00098 0.00000 -0.09870 -0.09826 2.65806 Item Value Threshold Converged? Maximum Force 0.008610 0.000450 NO RMS Force 0.001589 0.000300 NO Maximum Displacement 0.097873 0.001800 NO RMS Displacement 0.025094 0.001200 NO Predicted change in Energy= 2.327492D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.595207 -1.333654 0.491890 2 1 0 -0.261563 -1.034601 1.480832 3 1 0 -0.632411 -2.407622 0.362625 4 6 0 -1.356103 -0.501382 -0.302279 5 1 0 -1.999547 -0.921497 -1.074953 6 6 0 -1.134971 0.888523 -0.294129 7 1 0 -1.617770 1.497761 -1.057247 8 6 0 -0.145349 1.432102 0.502655 9 1 0 0.063185 1.039387 1.494146 10 1 0 0.136804 2.472351 0.391601 11 6 0 1.513152 0.472921 -0.219403 12 1 0 2.133477 0.929812 0.542974 13 1 0 1.485714 1.033063 -1.147713 14 6 0 1.308170 -0.895487 -0.229292 15 1 0 1.103246 -1.411807 -1.159072 16 1 0 1.746085 -1.525678 0.534403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085706 0.000000 3 H 1.082359 1.809172 0.000000 4 C 1.379254 2.159126 2.144662 0.000000 5 H 2.144071 3.092801 2.478761 1.089744 0.000000 6 C 2.418107 2.758937 3.398303 1.407410 2.152521 7 H 3.385613 3.833276 4.270713 2.152910 2.449260 8 C 2.802123 2.656117 3.873024 2.419133 3.386196 9 H 2.658819 2.099301 3.694058 2.759617 3.834083 10 H 3.877057 3.693757 4.940311 3.399019 4.270009 11 C 2.866153 2.883234 3.638644 3.031296 3.874973 12 H 3.545646 3.236466 4.338332 3.865221 4.809045 13 H 3.552448 3.773257 4.313455 3.338444 3.996579 14 C 2.082052 2.325498 2.530371 2.694252 3.414207 15 H 2.369922 2.995678 2.513905 2.758871 3.142421 16 H 2.349538 2.273221 2.542553 3.372356 4.121264 6 7 8 9 10 6 C 0.000000 7 H 1.089319 0.000000 8 C 1.381918 2.146074 0.000000 9 H 2.157838 3.089551 1.086630 0.000000 10 H 2.143863 2.475382 1.083542 1.809534 0.000000 11 C 2.681579 3.399257 2.047442 2.315067 2.503074 12 H 3.374196 4.117660 2.333874 2.280974 2.527656 13 H 2.759980 3.139385 2.354424 3.000508 2.502118 14 C 3.025861 3.869660 2.840094 2.874711 3.619384 15 H 3.324044 3.984958 3.522520 3.758942 4.292469 16 H 3.849067 4.794794 3.510981 3.214469 4.312124 11 12 13 14 15 11 C 0.000000 12 H 1.083868 0.000000 13 H 1.084561 1.813472 0.000000 14 C 1.383711 2.146915 2.143438 0.000000 15 H 2.145508 3.072705 2.474632 1.083084 0.000000 16 H 2.148693 2.485876 3.073185 1.082654 1.814956 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493296 -1.368507 0.502352 2 1 0 -0.159318 -1.047707 1.484342 3 1 0 -0.465333 -2.442856 0.373929 4 6 0 -1.320970 -0.586894 -0.276351 5 1 0 -1.952084 -1.047747 -1.035858 6 6 0 -1.187760 0.814193 -0.272750 7 1 0 -1.723264 1.390781 -1.026007 8 6 0 -0.218522 1.420111 0.503869 9 1 0 0.034271 1.042638 1.490973 10 1 0 -0.004787 2.475924 0.387080 11 6 0 1.482259 0.566382 -0.251452 12 1 0 2.087779 1.062468 0.498224 13 1 0 1.400885 1.122444 -1.179054 14 6 0 1.363773 -0.812236 -0.257119 15 1 0 1.173119 -1.341681 -1.182544 16 1 0 1.855824 -1.412562 0.497622 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422457 3.9496755 2.4948927 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 144.5180653055 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: "\\icnas4.cc.ic.ac.uk\zm714\Yr 3\Spring Labs\Transition States\Exercise 1\TS\Pre TS molecular arrarngement.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000481 -0.004774 -0.007201 Ang= 0.99 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) = 0.111703193800 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019312427 -0.005534122 0.002131752 2 1 -0.001598580 0.000075318 0.001058380 3 1 -0.000929353 -0.000495137 0.000544225 4 6 -0.005512725 0.015636345 -0.007924345 5 1 -0.000971486 0.000112937 0.000672967 6 6 -0.009559207 -0.012962197 -0.007962710 7 1 -0.000860949 0.000179029 0.000605169 8 6 0.018673606 -0.000290991 0.002351235 9 1 -0.001214270 0.000336601 0.000984997 10 1 -0.000421109 0.000506054 0.000485450 11 6 -0.007674168 0.020020916 0.004235486 12 1 0.001505194 -0.000316776 0.000104879 13 1 0.000685110 -0.000074075 -0.000876805 14 6 -0.013948889 -0.016733380 0.004604983 15 1 0.000790416 -0.000228866 -0.000959151 16 1 0.001723984 -0.000231655 -0.000056512 ------------------------------------------------------------------- Cartesian Forces: Max 0.020020916 RMS 0.007093867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015107400 RMS 0.002875813 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07877 0.00166 0.00645 0.00820 0.01056 Eigenvalues --- 0.01203 0.01374 0.01485 0.01543 0.01862 Eigenvalues --- 0.02106 0.02279 0.02575 0.02774 0.02960 Eigenvalues --- 0.03340 0.03835 0.04286 0.04775 0.05353 Eigenvalues --- 0.05790 0.06185 0.06518 0.07943 0.09041 Eigenvalues --- 0.10742 0.10976 0.12071 0.21756 0.22705 Eigenvalues --- 0.24960 0.26119 0.26419 0.27076 0.27236 Eigenvalues --- 0.27346 0.27683 0.27950 0.39523 0.61325 Eigenvalues --- 0.62791 0.69132 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 -0.55386 -0.50988 0.22306 0.20065 -0.19160 D20 A17 D42 D47 R7 1 -0.17238 -0.17026 0.15012 -0.14344 -0.13676 RFO step: Lambda0=4.014131045D-03 Lambda=-1.33718403D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01646052 RMS(Int)= 0.00035372 Iteration 2 RMS(Cart)= 0.00028450 RMS(Int)= 0.00019865 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00019865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05169 0.00083 0.00000 -0.00088 -0.00075 2.05094 R2 2.04536 0.00046 0.00000 -0.00127 -0.00127 2.04409 R3 2.60641 0.01343 0.00000 -0.00218 -0.00217 2.60425 R4 3.93451 -0.00899 0.00000 0.09425 0.09431 4.02882 R5 4.39456 -0.00105 0.00000 0.02356 0.02343 4.41799 R6 2.05932 0.00005 0.00000 0.00054 0.00054 2.05986 R7 2.65962 -0.00762 0.00000 0.00688 0.00692 2.66654 R8 2.05851 0.00006 0.00000 0.00083 0.00083 2.05934 R9 2.61145 0.01286 0.00000 -0.00422 -0.00420 2.60725 R10 2.05343 0.00067 0.00000 -0.00147 -0.00125 2.05218 R11 2.04760 0.00033 0.00000 -0.00227 -0.00227 2.04533 R12 3.86910 -0.00795 0.00000 0.11603 0.11603 3.98513 R13 4.37484 -0.00184 0.00000 0.03325 0.03321 4.40805 R14 4.31042 -0.00008 0.00000 0.00156 0.00150 4.31191 R15 2.04821 0.00127 0.00000 -0.00071 -0.00073 2.04748 R16 2.04952 0.00069 0.00000 -0.00133 -0.00133 2.04820 R17 2.61484 0.01511 0.00000 -0.00532 -0.00536 2.60947 R18 2.04673 0.00078 0.00000 -0.00018 -0.00018 2.04655 R19 2.04592 0.00079 0.00000 -0.00022 -0.00022 2.04570 A1 1.97432 0.00005 0.00000 0.00590 0.00569 1.98001 A2 2.12680 -0.00127 0.00000 0.00079 0.00047 2.12728 A3 2.10716 0.00008 0.00000 0.00514 0.00517 2.11233 A4 1.77100 0.00066 0.00000 0.01477 0.01469 1.78570 A5 1.74964 -0.00126 0.00000 -0.01174 -0.01176 1.73788 A6 2.09598 -0.00009 0.00000 0.00030 0.00024 2.09622 A7 2.10123 0.00061 0.00000 0.00910 0.00895 2.11018 A8 2.06872 -0.00043 0.00000 -0.00531 -0.00535 2.06337 A9 2.06989 -0.00040 0.00000 -0.00558 -0.00564 2.06425 A10 2.09938 0.00056 0.00000 0.00969 0.00954 2.10892 A11 2.09592 -0.00008 0.00000 0.00039 0.00033 2.09625 A12 2.11925 -0.00073 0.00000 0.00574 0.00484 2.12409 A13 2.10020 0.00034 0.00000 0.00964 0.00952 2.10972 A14 1.76448 -0.00133 0.00000 -0.01812 -0.01814 1.74634 A15 1.97198 -0.00029 0.00000 0.00588 0.00558 1.97756 A16 1.77489 0.00027 0.00000 0.00827 0.00829 1.78318 A17 1.38071 -0.00249 0.00000 0.03393 0.03410 1.41481 A18 1.58886 0.00091 0.00000 -0.01925 -0.01922 1.56964 A19 1.61022 0.00016 0.00000 -0.03420 -0.03395 1.57627 A20 1.92391 -0.00027 0.00000 -0.00440 -0.00439 1.91952 A21 2.08440 0.00059 0.00000 -0.03683 -0.03696 2.04744 A22 1.72591 -0.00062 0.00000 -0.00441 -0.00414 1.72177 A23 1.98102 0.00028 0.00000 0.01041 0.00947 1.99050 A24 2.10213 -0.00065 0.00000 0.00665 0.00637 2.10850 A25 2.09543 0.00004 0.00000 0.01052 0.00988 2.10530 A26 1.91885 0.00000 0.00000 -0.00129 -0.00135 1.91750 A27 1.59486 0.00015 0.00000 -0.03035 -0.03017 1.56469 A28 1.57373 0.00061 0.00000 -0.01207 -0.01199 1.56175 A29 1.72531 -0.00054 0.00000 -0.00151 -0.00126 1.72405 A30 2.06583 0.00062 0.00000 -0.03223 -0.03236 2.03347 A31 1.28646 0.00060 0.00000 -0.00750 -0.00756 1.27890 A32 2.10088 -0.00002 0.00000 0.00786 0.00746 2.10834 A33 2.10677 -0.00044 0.00000 0.00498 0.00479 2.11157 A34 1.98733 0.00015 0.00000 0.00624 0.00575 1.99308 D1 -2.71442 0.00264 0.00000 -0.03198 -0.03190 -2.74632 D2 0.62864 0.00219 0.00000 -0.05495 -0.05497 0.57367 D3 -0.00695 -0.00049 0.00000 0.00205 0.00206 -0.00488 D4 -2.94707 -0.00094 0.00000 -0.02092 -0.02101 -2.96808 D5 1.91352 -0.00053 0.00000 0.01417 0.01405 1.92757 D6 -1.02661 -0.00098 0.00000 -0.00880 -0.00902 -1.03563 D7 3.07786 0.00004 0.00000 0.00439 0.00434 3.08220 D8 0.92859 -0.00001 0.00000 0.00975 0.00973 0.93832 D9 -1.05895 -0.00018 0.00000 0.00427 0.00410 -1.05485 D10 0.90473 0.00018 0.00000 -0.00212 -0.00208 0.90264 D11 -1.24454 0.00014 0.00000 0.00324 0.00330 -1.24124 D12 3.05111 -0.00003 0.00000 -0.00225 -0.00233 3.04878 D13 2.94801 0.00043 0.00000 0.01940 0.01941 2.96742 D14 0.00885 -0.00002 0.00000 -0.00569 -0.00570 0.00316 D15 0.00478 -0.00005 0.00000 -0.00383 -0.00384 0.00094 D16 -2.93438 -0.00050 0.00000 -0.02891 -0.02894 -2.96332 D17 -0.65492 -0.00141 0.00000 0.06696 0.06703 -0.58789 D18 2.96513 0.00032 0.00000 0.01327 0.01330 2.97843 D19 1.03242 0.00077 0.00000 0.01157 0.01177 1.04419 D20 2.69213 -0.00183 0.00000 0.04217 0.04213 2.73426 D21 0.02900 -0.00010 0.00000 -0.01152 -0.01159 0.01740 D22 -1.90371 0.00035 0.00000 -0.01322 -0.01312 -1.91684 D23 2.19413 0.00050 0.00000 -0.04604 -0.04600 2.14813 D24 -1.39379 -0.00094 0.00000 0.00500 0.00502 -1.38877 D25 -3.05837 0.00022 0.00000 0.00151 0.00142 -3.05695 D26 1.24260 -0.00012 0.00000 -0.00667 -0.00687 1.23574 D27 -0.90910 -0.00016 0.00000 -0.00104 -0.00121 -0.91030 D28 1.05220 0.00025 0.00000 -0.00515 -0.00503 1.04717 D29 -0.93001 -0.00008 0.00000 -0.01333 -0.01332 -0.94333 D30 -3.08171 -0.00012 0.00000 -0.00770 -0.00766 -3.08937 D31 2.16228 0.00020 0.00000 -0.01003 -0.00955 2.15272 D32 0.00232 -0.00009 0.00000 0.00155 0.00158 0.00390 D33 -0.45862 -0.00025 0.00000 0.00572 0.00583 -0.45279 D34 1.81784 0.00009 0.00000 -0.03382 -0.03381 1.78403 D35 -1.78942 -0.00064 0.00000 0.01523 0.01531 -1.77411 D36 0.46498 0.00016 0.00000 -0.00409 -0.00421 0.46076 D37 0.00404 -0.00001 0.00000 0.00008 0.00003 0.00408 D38 2.28050 0.00033 0.00000 -0.03946 -0.03961 2.24090 D39 -1.32676 -0.00039 0.00000 0.00959 0.00952 -1.31724 D40 1.81439 0.00054 0.00000 -0.02253 -0.02261 1.79178 D41 1.35345 0.00038 0.00000 -0.01836 -0.01836 1.33509 D42 -2.65327 0.00071 0.00000 -0.05790 -0.05800 -2.71127 D43 0.02265 -0.00001 0.00000 -0.00885 -0.00888 0.01377 D44 -1.83339 -0.00012 0.00000 0.04256 0.04263 -1.79076 D45 -2.29432 -0.00028 0.00000 0.04673 0.04687 -2.24745 D46 -0.01786 0.00005 0.00000 0.00719 0.00723 -0.01063 D47 2.65806 -0.00067 0.00000 0.05624 0.05636 2.71442 Item Value Threshold Converged? Maximum Force 0.015107 0.000450 NO RMS Force 0.002876 0.000300 NO Maximum Displacement 0.063528 0.001800 NO RMS Displacement 0.016455 0.001200 NO Predicted change in Energy= 1.426518D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.613269 -1.341611 0.496516 2 1 0 -0.251595 -1.030184 1.471247 3 1 0 -0.666029 -2.415715 0.380056 4 6 0 -1.354984 -0.502720 -0.306792 5 1 0 -2.004742 -0.917185 -1.077632 6 6 0 -1.133905 0.890904 -0.298873 7 1 0 -1.622333 1.495376 -1.062823 8 6 0 -0.166365 1.448803 0.511174 9 1 0 0.070670 1.033374 1.486140 10 1 0 0.108246 2.490973 0.411499 11 6 0 1.545822 0.465179 -0.229171 12 1 0 2.145977 0.931196 0.543212 13 1 0 1.485234 1.038036 -1.147276 14 6 0 1.339243 -0.900133 -0.236994 15 1 0 1.103825 -1.420077 -1.157375 16 1 0 1.761115 -1.532024 0.534129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085309 0.000000 3 H 1.081686 1.811670 0.000000 4 C 1.378108 2.158033 2.146151 0.000000 5 H 2.143427 3.095655 2.482458 1.090029 0.000000 6 C 2.426485 2.757241 3.407870 1.411073 2.152675 7 H 3.390906 3.831303 4.277037 2.153009 2.442725 8 C 2.826012 2.659771 3.898891 2.426999 3.391435 9 H 2.662270 2.088624 3.696263 2.758021 3.832094 10 H 3.900834 3.694739 4.967501 3.408692 4.277589 11 C 2.907368 2.891063 3.682797 3.059008 3.903502 12 H 3.575090 3.233669 4.374450 3.877545 4.824119 13 H 3.573302 3.761752 4.346156 3.338740 4.000959 14 C 2.131958 2.337898 2.588215 2.724274 3.448072 15 H 2.385356 2.983091 2.547032 2.758763 3.149992 16 H 2.382303 2.276188 2.587600 3.387725 4.142159 6 7 8 9 10 6 C 0.000000 7 H 1.089755 0.000000 8 C 1.379696 2.144639 0.000000 9 H 2.158140 3.094659 1.085967 0.000000 10 H 2.146576 2.481883 1.082342 1.811313 0.000000 11 C 2.714229 3.434165 2.108841 2.332640 2.565331 12 H 3.386497 4.134950 2.369783 2.281766 2.569553 13 H 2.757050 3.142176 2.376334 2.989296 2.537105 14 C 3.054195 3.897613 2.888617 2.883907 3.665446 15 H 3.329428 3.992586 3.553577 3.751667 4.329995 16 H 3.865955 4.812808 3.549793 3.216395 4.351036 11 12 13 14 15 11 C 0.000000 12 H 1.083482 0.000000 13 H 1.083860 1.818171 0.000000 14 C 1.380875 2.147861 2.146259 0.000000 15 H 2.147351 3.083271 2.487548 1.082989 0.000000 16 H 2.148906 2.493121 3.083576 1.082539 1.818171 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471297 -1.392927 0.507789 2 1 0 -0.127678 -1.045070 1.476714 3 1 0 -0.422561 -2.467530 0.394217 4 6 0 -1.300961 -0.631564 -0.286671 5 1 0 -1.918629 -1.108883 -1.047469 6 6 0 -1.214264 0.776842 -0.284633 7 1 0 -1.768838 1.329240 -1.042835 8 6 0 -0.293499 1.427486 0.510612 9 1 0 -0.004327 1.039899 1.482971 10 1 0 -0.121352 2.490819 0.405014 11 6 0 1.494622 0.609820 -0.251790 12 1 0 2.058004 1.133711 0.511146 13 1 0 1.366779 1.171190 -1.170088 14 6 0 1.419647 -0.769016 -0.253993 15 1 0 1.222410 -1.312165 -1.169935 16 1 0 1.910701 -1.355055 0.512373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3926357 3.8579756 2.4497479 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9819125027 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: "\\icnas4.cc.ic.ac.uk\zm714\Yr 3\Spring Labs\Transition States\Exercise 1\TS\Pre TS molecular arrarngement.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 0.000691 0.003662 -0.016456 Ang= 1.93 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) = 0.112862728029 A.U. after 15 cycles NFock= 14 Conv=0.20D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000750492 0.000203446 0.000305764 2 1 0.000163099 -0.000036088 -0.000152185 3 1 0.000164328 0.000036182 0.000012528 4 6 -0.000238520 -0.001321640 0.000080501 5 1 0.000096651 -0.000028026 -0.000093928 6 6 0.000513069 0.001474396 0.000384379 7 1 0.000121216 -0.000001949 -0.000107102 8 6 -0.001662590 0.000334308 0.000442692 9 1 0.000277485 -0.000123267 -0.000292950 10 1 0.000189951 -0.000186090 -0.000091114 11 6 0.001541181 -0.001114832 -0.000625723 12 1 -0.000519104 0.000059184 0.000086538 13 1 -0.000355138 -0.000009597 0.000197836 14 6 0.001113093 0.000631837 -0.000351846 15 1 -0.000281802 0.000057779 0.000097011 16 1 -0.000372426 0.000024357 0.000107598 ------------------------------------------------------------------- Cartesian Forces: Max 0.001662590 RMS 0.000559150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001081022 RMS 0.000200722 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08955 0.00165 0.00632 0.00819 0.01042 Eigenvalues --- 0.01167 0.01359 0.01485 0.01526 0.01853 Eigenvalues --- 0.02106 0.02313 0.02585 0.02756 0.02995 Eigenvalues --- 0.03350 0.03843 0.04295 0.04806 0.05362 Eigenvalues --- 0.05803 0.06200 0.06553 0.07972 0.09122 Eigenvalues --- 0.10749 0.10987 0.12083 0.21806 0.22743 Eigenvalues --- 0.24980 0.26119 0.26422 0.27082 0.27239 Eigenvalues --- 0.27349 0.27684 0.27951 0.39618 0.61336 Eigenvalues --- 0.62800 0.69170 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 0.54430 0.51612 -0.21902 -0.19674 0.19299 D20 A17 D42 D47 R7 1 0.17368 0.17238 -0.15400 0.14765 0.14344 RFO step: Lambda0=2.336061786D-05 Lambda=-2.03147403D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00388975 RMS(Int)= 0.00001148 Iteration 2 RMS(Cart)= 0.00001141 RMS(Int)= 0.00000523 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05094 -0.00009 0.00000 0.00022 0.00023 2.05116 R2 2.04409 -0.00005 0.00000 0.00011 0.00011 2.04420 R3 2.60425 -0.00021 0.00000 0.00191 0.00192 2.60617 R4 4.02882 0.00047 0.00000 -0.02163 -0.02162 4.00719 R5 4.41799 -0.00002 0.00000 -0.00370 -0.00371 4.41428 R6 2.05986 0.00002 0.00000 -0.00057 -0.00057 2.05929 R7 2.66654 0.00108 0.00000 0.00062 0.00063 2.66717 R8 2.05934 0.00002 0.00000 -0.00034 -0.00034 2.05900 R9 2.60725 -0.00062 0.00000 0.00069 0.00069 2.60794 R10 2.05218 -0.00009 0.00000 -0.00030 -0.00030 2.05188 R11 2.04533 -0.00012 0.00000 -0.00047 -0.00047 2.04486 R12 3.98513 0.00085 0.00000 0.00094 0.00094 3.98607 R13 4.40805 0.00013 0.00000 0.00006 0.00005 4.40811 R14 4.31191 -0.00011 0.00000 -0.00606 -0.00606 4.30585 R15 2.04748 -0.00024 0.00000 -0.00077 -0.00077 2.04672 R16 2.04820 -0.00015 0.00000 -0.00052 -0.00052 2.04767 R17 2.60947 -0.00064 0.00000 0.00128 0.00128 2.61075 R18 2.04655 -0.00005 0.00000 0.00024 0.00024 2.04679 R19 2.04570 -0.00008 0.00000 0.00002 0.00002 2.04573 A1 1.98001 -0.00001 0.00000 -0.00112 -0.00113 1.97888 A2 2.12728 0.00008 0.00000 -0.00103 -0.00104 2.12623 A3 2.11233 0.00000 0.00000 -0.00021 -0.00020 2.11212 A4 1.78570 -0.00017 0.00000 -0.00646 -0.00646 1.77924 A5 1.73788 0.00017 0.00000 0.00434 0.00434 1.74222 A6 2.09622 0.00007 0.00000 0.00083 0.00082 2.09704 A7 2.11018 -0.00021 0.00000 -0.00322 -0.00322 2.10696 A8 2.06337 0.00012 0.00000 0.00181 0.00181 2.06518 A9 2.06425 0.00009 0.00000 0.00141 0.00140 2.06565 A10 2.10892 -0.00014 0.00000 -0.00260 -0.00260 2.10633 A11 2.09625 0.00004 0.00000 0.00081 0.00081 2.09706 A12 2.12409 0.00010 0.00000 -0.00026 -0.00026 2.12382 A13 2.10972 -0.00006 0.00000 0.00065 0.00065 2.11037 A14 1.74634 0.00015 0.00000 0.00008 0.00008 1.74642 A15 1.97756 0.00007 0.00000 0.00074 0.00074 1.97830 A16 1.78318 -0.00011 0.00000 -0.00265 -0.00265 1.78053 A17 1.41481 0.00026 0.00000 0.00030 0.00030 1.41511 A18 1.56964 -0.00014 0.00000 -0.00297 -0.00296 1.56668 A19 1.57627 -0.00009 0.00000 -0.00125 -0.00124 1.57502 A20 1.91952 0.00000 0.00000 -0.00058 -0.00059 1.91893 A21 2.04744 -0.00013 0.00000 -0.00122 -0.00122 2.04622 A22 1.72177 -0.00001 0.00000 -0.00040 -0.00040 1.72137 A23 1.99050 0.00001 0.00000 0.00167 0.00166 1.99216 A24 2.10850 0.00001 0.00000 0.00081 0.00081 2.10931 A25 2.10530 0.00008 0.00000 -0.00039 -0.00040 2.10491 A26 1.91750 0.00001 0.00000 -0.00078 -0.00079 1.91672 A27 1.56469 -0.00007 0.00000 0.00591 0.00592 1.57061 A28 1.56175 -0.00014 0.00000 0.00009 0.00010 1.56185 A29 1.72405 0.00002 0.00000 -0.00306 -0.00305 1.72101 A30 2.03347 -0.00009 0.00000 0.00710 0.00709 2.04056 A31 1.27890 -0.00012 0.00000 0.00139 0.00139 1.28028 A32 2.10834 0.00004 0.00000 -0.00179 -0.00180 2.10654 A33 2.11157 0.00003 0.00000 -0.00033 -0.00033 2.11124 A34 1.99308 0.00000 0.00000 0.00017 0.00017 1.99325 D1 -2.74632 -0.00019 0.00000 0.00509 0.00509 -2.74123 D2 0.57367 -0.00013 0.00000 0.00874 0.00874 0.58241 D3 -0.00488 0.00003 0.00000 -0.00226 -0.00227 -0.00715 D4 -2.96808 0.00009 0.00000 0.00139 0.00138 -2.96670 D5 1.92757 -0.00006 0.00000 -0.00726 -0.00727 1.92030 D6 -1.03563 0.00000 0.00000 -0.00361 -0.00362 -1.03925 D7 3.08220 0.00008 0.00000 0.00452 0.00452 3.08672 D8 0.93832 0.00005 0.00000 0.00413 0.00413 0.94245 D9 -1.05485 0.00005 0.00000 0.00403 0.00403 -1.05082 D10 0.90264 0.00007 0.00000 0.00539 0.00540 0.90804 D11 -1.24124 0.00005 0.00000 0.00500 0.00501 -1.23623 D12 3.04878 0.00005 0.00000 0.00490 0.00491 3.05369 D13 2.96742 -0.00008 0.00000 -0.00351 -0.00352 2.96390 D14 0.00316 0.00000 0.00000 -0.00116 -0.00117 0.00199 D15 0.00094 -0.00002 0.00000 0.00016 0.00015 0.00110 D16 -2.96332 0.00006 0.00000 0.00251 0.00250 -2.96082 D17 -0.58789 0.00018 0.00000 -0.00173 -0.00173 -0.58962 D18 2.97843 -0.00013 0.00000 -0.00510 -0.00510 2.97333 D19 1.04419 -0.00008 0.00000 -0.00215 -0.00215 1.04204 D20 2.73426 0.00025 0.00000 0.00061 0.00061 2.73487 D21 0.01740 -0.00006 0.00000 -0.00276 -0.00276 0.01464 D22 -1.91684 -0.00001 0.00000 0.00019 0.00019 -1.91665 D23 2.14813 -0.00006 0.00000 0.00004 0.00004 2.14817 D24 -1.38877 0.00020 0.00000 0.00318 0.00318 -1.38559 D25 -3.05695 -0.00009 0.00000 0.00106 0.00106 -3.05589 D26 1.23574 -0.00010 0.00000 -0.00059 -0.00059 1.23515 D27 -0.91030 -0.00014 0.00000 0.00052 0.00053 -0.90978 D28 1.04717 -0.00004 0.00000 0.00129 0.00129 1.04845 D29 -0.94333 -0.00005 0.00000 -0.00036 -0.00036 -0.94370 D30 -3.08937 -0.00009 0.00000 0.00075 0.00075 -3.08862 D31 2.15272 -0.00008 0.00000 -0.00047 -0.00047 2.15225 D32 0.00390 0.00000 0.00000 -0.00301 -0.00302 0.00088 D33 -0.45279 0.00002 0.00000 -0.00260 -0.00259 -0.45537 D34 1.78403 -0.00005 0.00000 0.00304 0.00304 1.78707 D35 -1.77411 0.00015 0.00000 -0.00244 -0.00243 -1.77654 D36 0.46076 -0.00006 0.00000 -0.00309 -0.00309 0.45767 D37 0.00408 -0.00004 0.00000 -0.00267 -0.00267 0.00141 D38 2.24090 -0.00012 0.00000 0.00296 0.00296 2.24386 D39 -1.31724 0.00009 0.00000 -0.00251 -0.00251 -1.31976 D40 1.79178 -0.00018 0.00000 -0.00677 -0.00677 1.78500 D41 1.33509 -0.00015 0.00000 -0.00635 -0.00635 1.32875 D42 -2.71127 -0.00023 0.00000 -0.00072 -0.00072 -2.71199 D43 0.01377 -0.00002 0.00000 -0.00619 -0.00619 0.00758 D44 -1.79076 0.00008 0.00000 -0.00083 -0.00083 -1.79159 D45 -2.24745 0.00010 0.00000 -0.00041 -0.00041 -2.24785 D46 -0.01063 0.00002 0.00000 0.00522 0.00522 -0.00541 D47 2.71442 0.00023 0.00000 -0.00025 -0.00025 2.71416 Item Value Threshold Converged? Maximum Force 0.001081 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.021602 0.001800 NO RMS Displacement 0.003886 0.001200 NO Predicted change in Energy= 1.514362D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606828 -1.337020 0.496224 2 1 0 -0.251489 -1.024209 1.472974 3 1 0 -0.654598 -2.411511 0.380665 4 6 0 -1.354329 -0.501933 -0.307426 5 1 0 -2.001561 -0.919288 -1.078407 6 6 0 -1.135654 0.892404 -0.299236 7 1 0 -1.623214 1.497136 -1.063278 8 6 0 -0.167397 1.448651 0.511714 9 1 0 0.068706 1.031986 1.486202 10 1 0 0.111043 2.489488 0.411440 11 6 0 1.544204 0.462886 -0.228551 12 1 0 2.141589 0.928115 0.545883 13 1 0 1.483357 1.036350 -1.145931 14 6 0 1.334694 -0.902656 -0.237537 15 1 0 1.101633 -1.420218 -1.160007 16 1 0 1.756754 -1.535993 0.532311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085430 0.000000 3 H 1.081742 1.811144 0.000000 4 C 1.379123 2.158438 2.146993 0.000000 5 H 2.144585 3.095692 2.483934 1.089728 0.000000 6 C 2.425437 2.756063 3.407276 1.411404 2.153864 7 H 3.390800 3.830325 4.277933 2.154040 2.445911 8 C 2.820160 2.654455 3.892992 2.425815 3.391132 9 H 2.654919 2.081019 3.688232 2.755910 3.830235 10 H 3.894187 3.688408 4.960539 3.407739 4.278142 11 C 2.896877 2.886374 3.669882 3.055911 3.899374 12 H 3.561895 3.224576 4.358791 3.872288 4.818393 13 H 3.563485 3.756895 4.334638 3.334946 3.996715 14 C 2.120515 2.335937 2.572178 2.719615 3.440630 15 H 2.380937 2.986696 2.537849 2.757152 3.144424 16 H 2.372217 2.275920 2.569853 3.384269 4.135175 6 7 8 9 10 6 C 0.000000 7 H 1.089576 0.000000 8 C 1.380062 2.145310 0.000000 9 H 2.158183 3.094965 1.085809 0.000000 10 H 2.147089 2.483386 1.082093 1.811413 0.000000 11 C 2.714981 3.434965 2.109338 2.332669 2.563329 12 H 3.384645 4.133634 2.367181 2.278559 2.564971 13 H 2.756234 3.141646 2.375451 2.988206 2.533823 14 C 3.054286 3.897444 2.888996 2.883893 3.664032 15 H 3.330855 3.993132 3.554644 3.752688 4.328570 16 H 3.867119 4.813519 3.551181 3.217753 4.350572 11 12 13 14 15 11 C 0.000000 12 H 1.083077 0.000000 13 H 1.083582 1.818577 0.000000 14 C 1.381550 2.148616 2.146398 0.000000 15 H 2.146989 3.083219 2.486089 1.083115 0.000000 16 H 2.149327 2.494015 3.083536 1.082552 1.818387 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417433 -1.402330 0.509327 2 1 0 -0.091506 -1.041398 1.479718 3 1 0 -0.327387 -2.474523 0.397703 4 6 0 -1.278261 -0.674916 -0.285546 5 1 0 -1.877093 -1.176269 -1.045515 6 6 0 -1.241808 0.736018 -0.284789 7 1 0 -1.814522 1.268841 -1.043257 8 6 0 -0.342087 1.416823 0.509930 9 1 0 -0.039993 1.038982 1.482019 10 1 0 -0.202188 2.484433 0.402398 11 6 0 1.471841 0.657174 -0.252896 12 1 0 2.015102 1.199567 0.511128 13 1 0 1.324038 1.213449 -1.170972 14 6 0 1.440735 -0.724024 -0.254673 15 1 0 1.263330 -1.271898 -1.172007 16 1 0 1.952293 -1.293658 0.510666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3997977 3.8650498 2.4553858 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 144.0431483287 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: "\\icnas4.cc.ic.ac.uk\zm714\Yr 3\Spring Labs\Transition States\Exercise 1\TS\Pre TS molecular arrarngement.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 0.000581 -0.000469 -0.016868 Ang= 1.93 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) = 0.112863201276 A.U. after 14 cycles NFock= 13 Conv=0.24D-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 0.000395586 -0.000222596 0.000053782 2 1 0.000026275 0.000018244 -0.000024422 3 1 -0.000125002 -0.000055039 0.000056808 4 6 -0.000128200 0.000409299 -0.000190383 5 1 0.000000842 0.000011966 -0.000004333 6 6 0.000008482 -0.000222475 0.000005119 7 1 0.000019147 -0.000012145 -0.000021459 8 6 -0.000225654 0.000112611 0.000133697 9 1 0.000117927 -0.000018582 -0.000099208 10 1 0.000021709 -0.000031620 -0.000004577 11 6 0.000308721 0.000145168 -0.000096004 12 1 -0.000114708 0.000007378 0.000025726 13 1 -0.000068904 0.000002881 0.000039738 14 6 -0.000200292 -0.000138284 0.000100888 15 1 -0.000066782 -0.000004383 -0.000020061 16 1 0.000030855 -0.000002425 0.000044689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409299 RMS 0.000131774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315223 RMS 0.000051769 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08978 0.00132 0.00554 0.00660 0.00805 Eigenvalues --- 0.01192 0.01332 0.01483 0.01532 0.01856 Eigenvalues --- 0.02094 0.02269 0.02572 0.02740 0.03026 Eigenvalues --- 0.03363 0.03864 0.04294 0.04809 0.05369 Eigenvalues --- 0.05803 0.06192 0.06545 0.07953 0.09220 Eigenvalues --- 0.10748 0.10987 0.12082 0.21803 0.22736 Eigenvalues --- 0.24983 0.26119 0.26425 0.27081 0.27235 Eigenvalues --- 0.27346 0.27683 0.27949 0.39790 0.61292 Eigenvalues --- 0.62790 0.69169 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 0.55646 0.50838 -0.22038 -0.19764 0.18839 A17 D20 D42 R7 D47 1 0.16805 0.16786 -0.15024 0.14623 0.14589 RFO step: Lambda0=4.432080297D-08 Lambda=-7.82802076D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00395055 RMS(Int)= 0.00001527 Iteration 2 RMS(Cart)= 0.00001321 RMS(Int)= 0.00000781 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05116 0.00000 0.00000 0.00021 0.00022 2.05138 R2 2.04420 0.00005 0.00000 0.00045 0.00045 2.04464 R3 2.60617 0.00032 0.00000 0.00129 0.00129 2.60745 R4 4.00719 -0.00010 0.00000 -0.01447 -0.01447 3.99272 R5 4.41428 -0.00003 0.00000 -0.00844 -0.00844 4.40584 R6 2.05929 0.00000 0.00000 -0.00012 -0.00012 2.05917 R7 2.66717 -0.00019 0.00000 -0.00084 -0.00084 2.66633 R8 2.05900 0.00000 0.00000 0.00023 0.00023 2.05923 R9 2.60794 0.00001 0.00000 -0.00055 -0.00055 2.60739 R10 2.05188 -0.00002 0.00000 -0.00061 -0.00060 2.05128 R11 2.04486 -0.00002 0.00000 -0.00036 -0.00036 2.04450 R12 3.98607 0.00005 0.00000 0.01250 0.01249 3.99856 R13 4.40811 -0.00002 0.00000 -0.00145 -0.00146 4.40664 R14 4.30585 -0.00004 0.00000 -0.01264 -0.01264 4.29322 R15 2.04672 -0.00003 0.00000 -0.00068 -0.00068 2.04604 R16 2.04767 -0.00003 0.00000 -0.00059 -0.00059 2.04709 R17 2.61075 0.00019 0.00000 0.00038 0.00038 2.61113 R18 2.04679 0.00003 0.00000 0.00044 0.00044 2.04723 R19 2.04573 0.00005 0.00000 0.00052 0.00052 2.04625 A1 1.97888 0.00001 0.00000 -0.00060 -0.00061 1.97826 A2 2.12623 -0.00004 0.00000 -0.00104 -0.00104 2.12519 A3 2.11212 0.00000 0.00000 -0.00120 -0.00121 2.11091 A4 1.77924 0.00009 0.00000 0.00349 0.00349 1.78273 A5 1.74222 -0.00005 0.00000 0.00162 0.00162 1.74384 A6 2.09704 0.00001 0.00000 -0.00028 -0.00028 2.09676 A7 2.10696 0.00001 0.00000 -0.00021 -0.00021 2.10675 A8 2.06518 -0.00001 0.00000 0.00040 0.00040 2.06557 A9 2.06565 -0.00004 0.00000 -0.00030 -0.00031 2.06535 A10 2.10633 0.00006 0.00000 0.00091 0.00092 2.10724 A11 2.09706 -0.00002 0.00000 -0.00046 -0.00046 2.09659 A12 2.12382 0.00004 0.00000 0.00201 0.00199 2.12582 A13 2.11037 0.00000 0.00000 0.00075 0.00074 2.11111 A14 1.74642 -0.00002 0.00000 -0.00200 -0.00200 1.74442 A15 1.97830 -0.00001 0.00000 0.00035 0.00034 1.97864 A16 1.78053 -0.00001 0.00000 0.00073 0.00074 1.78126 A17 1.41511 0.00003 0.00000 0.00895 0.00895 1.42406 A18 1.56668 0.00000 0.00000 -0.00263 -0.00263 1.56404 A19 1.57502 -0.00001 0.00000 -0.00539 -0.00538 1.56964 A20 1.91893 -0.00004 0.00000 -0.00122 -0.00123 1.91770 A21 2.04622 -0.00002 0.00000 -0.00623 -0.00623 2.03999 A22 1.72137 -0.00003 0.00000 0.00225 0.00225 1.72362 A23 1.99216 -0.00001 0.00000 0.00172 0.00169 1.99385 A24 2.10931 0.00002 0.00000 0.00096 0.00096 2.11027 A25 2.10491 0.00001 0.00000 0.00117 0.00115 2.10606 A26 1.91672 0.00003 0.00000 0.00161 0.00160 1.91831 A27 1.57061 -0.00002 0.00000 0.00465 0.00466 1.57527 A28 1.56185 -0.00001 0.00000 0.00120 0.00120 1.56305 A29 1.72101 0.00002 0.00000 -0.00195 -0.00196 1.71905 A30 2.04056 -0.00001 0.00000 0.00641 0.00642 2.04698 A31 1.28028 -0.00001 0.00000 0.00302 0.00303 1.28331 A32 2.10654 -0.00002 0.00000 -0.00154 -0.00155 2.10499 A33 2.11124 0.00000 0.00000 -0.00122 -0.00122 2.11001 A34 1.99325 0.00002 0.00000 -0.00019 -0.00020 1.99305 D1 -2.74123 0.00001 0.00000 0.00141 0.00141 -2.73982 D2 0.58241 -0.00002 0.00000 0.00199 0.00199 0.58440 D3 -0.00715 -0.00007 0.00000 -0.00711 -0.00711 -0.01426 D4 -2.96670 -0.00010 0.00000 -0.00653 -0.00652 -2.97322 D5 1.92030 0.00001 0.00000 -0.00215 -0.00215 1.91815 D6 -1.03925 -0.00002 0.00000 -0.00157 -0.00156 -1.04081 D7 3.08672 -0.00002 0.00000 0.00696 0.00697 3.09368 D8 0.94245 0.00000 0.00000 0.00627 0.00626 0.94871 D9 -1.05082 -0.00002 0.00000 0.00651 0.00651 -1.04432 D10 0.90804 -0.00004 0.00000 0.00641 0.00641 0.91445 D11 -1.23623 -0.00002 0.00000 0.00571 0.00570 -1.23053 D12 3.05369 -0.00004 0.00000 0.00595 0.00595 3.05963 D13 2.96390 0.00001 0.00000 -0.00306 -0.00307 2.96084 D14 0.00199 0.00000 0.00000 -0.00396 -0.00396 -0.00197 D15 0.00110 -0.00002 0.00000 -0.00242 -0.00242 -0.00132 D16 -2.96082 -0.00003 0.00000 -0.00332 -0.00331 -2.96413 D17 -0.58962 0.00006 0.00000 0.00657 0.00657 -0.58305 D18 2.97333 -0.00001 0.00000 -0.00234 -0.00235 2.97098 D19 1.04204 0.00001 0.00000 -0.00215 -0.00216 1.03988 D20 2.73487 0.00005 0.00000 0.00564 0.00565 2.74052 D21 0.01464 -0.00002 0.00000 -0.00327 -0.00328 0.01136 D22 -1.91665 0.00001 0.00000 -0.00308 -0.00308 -1.91973 D23 2.14817 -0.00005 0.00000 -0.00839 -0.00841 2.13976 D24 -1.38559 0.00002 0.00000 -0.00005 -0.00005 -1.38564 D25 -3.05589 -0.00002 0.00000 0.00759 0.00758 -3.04831 D26 1.23515 -0.00001 0.00000 0.00586 0.00585 1.24100 D27 -0.90978 -0.00001 0.00000 0.00722 0.00721 -0.90257 D28 1.04845 -0.00001 0.00000 0.00727 0.00727 1.05573 D29 -0.94370 0.00000 0.00000 0.00555 0.00555 -0.93815 D30 -3.08862 0.00000 0.00000 0.00691 0.00691 -3.08171 D31 2.15225 0.00001 0.00000 0.00693 0.00695 2.15920 D32 0.00088 -0.00001 0.00000 -0.00781 -0.00781 -0.00692 D33 -0.45537 -0.00001 0.00000 -0.00745 -0.00743 -0.46281 D34 1.78707 -0.00002 0.00000 -0.00159 -0.00159 1.78549 D35 -1.77654 -0.00002 0.00000 -0.00984 -0.00982 -1.78637 D36 0.45767 -0.00001 0.00000 -0.00631 -0.00633 0.45134 D37 0.00141 -0.00001 0.00000 -0.00595 -0.00596 -0.00455 D38 2.24386 -0.00003 0.00000 -0.00009 -0.00011 2.24375 D39 -1.31976 -0.00002 0.00000 -0.00834 -0.00835 -1.32811 D40 1.78500 -0.00003 0.00000 -0.01150 -0.01152 1.77349 D41 1.32875 -0.00003 0.00000 -0.01114 -0.01114 1.31760 D42 -2.71199 -0.00005 0.00000 -0.00529 -0.00530 -2.71729 D43 0.00758 -0.00004 0.00000 -0.01353 -0.01353 -0.00596 D44 -1.79159 0.00003 0.00000 -0.00073 -0.00073 -1.79232 D45 -2.24785 0.00003 0.00000 -0.00037 -0.00036 -2.24821 D46 -0.00541 0.00002 0.00000 0.00549 0.00549 0.00008 D47 2.71416 0.00003 0.00000 -0.00276 -0.00275 2.71142 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.013691 0.001800 NO RMS Displacement 0.003949 0.001200 NO Predicted change in Energy=-3.902425D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601949 -1.335559 0.496053 2 1 0 -0.247065 -1.021064 1.472555 3 1 0 -0.653583 -2.410518 0.384373 4 6 0 -1.352903 -0.501881 -0.307010 5 1 0 -2.000528 -0.921098 -1.076563 6 6 0 -1.136382 0.892350 -0.300077 7 1 0 -1.624319 1.495349 -1.065424 8 6 0 -0.170932 1.452027 0.511366 9 1 0 0.070004 1.035732 1.484474 10 1 0 0.107454 2.492464 0.408859 11 6 0 1.546435 0.460166 -0.226261 12 1 0 2.139095 0.922314 0.553128 13 1 0 1.485855 1.037914 -1.140599 14 6 0 1.331336 -0.904676 -0.239417 15 1 0 1.098847 -1.417532 -1.164927 16 1 0 1.755545 -1.541797 0.526509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085544 0.000000 3 H 1.081978 1.811071 0.000000 4 C 1.379805 2.158537 2.147081 0.000000 5 H 2.144976 3.095581 2.483338 1.089666 0.000000 6 C 2.425494 2.755769 3.407419 1.410960 2.153665 7 H 3.390795 3.830209 4.277855 2.153552 2.445583 8 C 2.820752 2.654403 3.894654 2.425809 3.391263 9 H 2.655469 2.081125 3.689233 2.756508 3.830822 10 H 3.894177 3.688091 4.961755 3.407523 4.278139 11 C 2.891698 2.880392 3.667940 3.055850 3.900238 12 H 3.551700 3.211826 4.351471 3.868103 4.815656 13 H 3.559624 3.751130 4.335253 3.335324 3.999587 14 C 2.112857 2.331468 2.568381 2.715134 3.435462 15 H 2.378713 2.987470 2.541134 2.754181 3.140124 16 H 2.366694 2.275218 2.564914 3.382105 4.130762 6 7 8 9 10 6 C 0.000000 7 H 1.089700 0.000000 8 C 1.379772 2.144873 0.000000 9 H 2.158831 3.095797 1.085491 0.000000 10 H 2.147110 2.483301 1.081904 1.811193 0.000000 11 C 2.718408 3.439401 2.115947 2.331896 2.569879 12 H 3.384909 4.136588 2.370351 2.271873 2.571721 13 H 2.757497 3.144532 2.376009 2.982557 2.533086 14 C 3.053295 3.895934 2.893878 2.885817 3.668611 15 H 3.328629 3.988786 3.557621 3.754511 4.329865 16 H 3.869310 4.814768 3.560129 3.225275 4.359508 11 12 13 14 15 11 C 0.000000 12 H 1.082716 0.000000 13 H 1.083271 1.819010 0.000000 14 C 1.381750 2.149068 2.147012 0.000000 15 H 2.146435 3.083620 2.485877 1.083348 0.000000 16 H 2.149010 2.493925 3.083324 1.082829 1.818695 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375340 -1.410212 0.510766 2 1 0 -0.059468 -1.038135 1.480399 3 1 0 -0.260567 -2.480791 0.404165 4 6 0 -1.258675 -0.708690 -0.283871 5 1 0 -1.844337 -1.228469 -1.041632 6 6 0 -1.261852 0.702265 -0.285823 7 1 0 -1.848927 1.217106 -1.045907 8 6 0 -0.383537 1.410527 0.508344 9 1 0 -0.066448 1.042979 1.479247 10 1 0 -0.272118 2.480946 0.397410 11 6 0 1.456329 0.693432 -0.251852 12 1 0 1.981162 1.247124 0.516425 13 1 0 1.293094 1.248908 -1.167427 14 6 0 1.456242 -0.688311 -0.256261 15 1 0 1.292899 -1.236954 -1.176018 16 1 0 1.985698 -1.246773 0.505524 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992474 3.8669305 2.4557499 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 144.0506561985 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: "\\icnas4.cc.ic.ac.uk\zm714\Yr 3\Spring Labs\Transition States\Exercise 1\TS\Pre TS molecular arrarngement.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.000587 -0.000159 -0.013299 Ang= 1.53 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) = 0.112861367178 A.U. after 14 cycles NFock= 13 Conv=0.30D-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 0.000029655 -0.000039342 0.000040630 2 1 -0.000035329 0.000007256 0.000054276 3 1 0.000047857 0.000010683 -0.000038348 4 6 -0.000022347 -0.000011067 -0.000064379 5 1 -0.000012082 0.000001902 0.000001781 6 6 0.000030500 0.000132337 0.000030700 7 1 -0.000016262 0.000006116 0.000011262 8 6 0.000055203 -0.000056157 -0.000049572 9 1 -0.000077030 -0.000001123 0.000027657 10 1 -0.000014363 0.000004915 0.000012336 11 6 -0.000198460 0.000108496 0.000015000 12 1 0.000068032 0.000000849 -0.000033328 13 1 0.000051469 -0.000009295 -0.000019243 14 6 0.000132267 -0.000104235 -0.000011621 15 1 -0.000050219 -0.000041836 0.000005484 16 1 0.000011107 -0.000009500 0.000017365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198460 RMS 0.000055192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091869 RMS 0.000024343 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08862 0.00209 0.00537 0.00652 0.00807 Eigenvalues --- 0.01172 0.01325 0.01484 0.01535 0.01852 Eigenvalues --- 0.02092 0.02297 0.02567 0.02740 0.03027 Eigenvalues --- 0.03382 0.03875 0.04295 0.04804 0.05372 Eigenvalues --- 0.05805 0.06179 0.06547 0.07948 0.09236 Eigenvalues --- 0.10751 0.10987 0.12082 0.21807 0.22736 Eigenvalues --- 0.24988 0.26119 0.26427 0.27082 0.27236 Eigenvalues --- 0.27346 0.27683 0.27949 0.39940 0.61272 Eigenvalues --- 0.62789 0.69168 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 0.55976 0.50527 -0.22357 -0.19626 0.19063 D20 A17 D42 D47 R7 1 0.16708 0.16629 -0.14970 0.14594 0.14042 RFO step: Lambda0=3.312013319D-08 Lambda=-2.21082678D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00235194 RMS(Int)= 0.00000440 Iteration 2 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05138 0.00003 0.00000 0.00003 0.00003 2.05141 R2 2.04464 -0.00001 0.00000 -0.00012 -0.00012 2.04453 R3 2.60745 0.00009 0.00000 -0.00014 -0.00014 2.60731 R4 3.99272 -0.00004 0.00000 0.00319 0.00319 3.99591 R5 4.40584 0.00003 0.00000 0.00282 0.00282 4.40865 R6 2.05917 0.00001 0.00000 0.00001 0.00001 2.05918 R7 2.66633 0.00008 0.00000 0.00031 0.00031 2.66664 R8 2.05923 0.00000 0.00000 -0.00007 -0.00007 2.05917 R9 2.60739 -0.00005 0.00000 0.00000 0.00000 2.60739 R10 2.05128 0.00000 0.00000 0.00010 0.00010 2.05138 R11 2.04450 0.00000 0.00000 0.00005 0.00005 2.04455 R12 3.99856 -0.00001 0.00000 -0.00224 -0.00224 3.99632 R13 4.40664 0.00001 0.00000 0.00171 0.00171 4.40835 R14 4.29322 0.00003 0.00000 0.00547 0.00548 4.29869 R15 2.04604 0.00001 0.00000 0.00014 0.00014 2.04618 R16 2.04709 0.00001 0.00000 0.00012 0.00012 2.04720 R17 2.61113 0.00009 0.00000 -0.00002 -0.00003 2.61110 R18 2.04723 0.00003 0.00000 -0.00005 -0.00005 2.04718 R19 2.04625 0.00002 0.00000 -0.00007 -0.00007 2.04618 A1 1.97826 -0.00001 0.00000 0.00027 0.00027 1.97853 A2 2.12519 -0.00001 0.00000 0.00010 0.00010 2.12529 A3 2.11091 0.00002 0.00000 0.00029 0.00029 2.11120 A4 1.78273 -0.00005 0.00000 -0.00182 -0.00182 1.78091 A5 1.74384 0.00001 0.00000 0.00011 0.00011 1.74395 A6 2.09676 0.00001 0.00000 0.00010 0.00010 2.09686 A7 2.10675 -0.00001 0.00000 0.00005 0.00005 2.10680 A8 2.06557 0.00000 0.00000 -0.00013 -0.00013 2.06545 A9 2.06535 0.00001 0.00000 0.00014 0.00014 2.06549 A10 2.10724 -0.00001 0.00000 -0.00044 -0.00044 2.10680 A11 2.09659 0.00001 0.00000 0.00027 0.00027 2.09686 A12 2.12582 -0.00001 0.00000 -0.00066 -0.00066 2.12516 A13 2.11111 -0.00002 0.00000 -0.00004 -0.00004 2.11107 A14 1.74442 0.00000 0.00000 -0.00023 -0.00023 1.74419 A15 1.97864 0.00002 0.00000 0.00000 -0.00001 1.97864 A16 1.78126 0.00001 0.00000 0.00013 0.00013 1.78139 A17 1.42406 -0.00001 0.00000 -0.00363 -0.00363 1.42043 A18 1.56404 0.00000 0.00000 -0.00011 -0.00012 1.56393 A19 1.56964 0.00000 0.00000 0.00217 0.00218 1.57182 A20 1.91770 0.00003 0.00000 0.00048 0.00048 1.91818 A21 2.03999 0.00001 0.00000 0.00257 0.00257 2.04256 A22 1.72362 0.00001 0.00000 -0.00170 -0.00170 1.72191 A23 1.99385 0.00000 0.00000 -0.00053 -0.00053 1.99332 A24 2.11027 -0.00003 0.00000 -0.00017 -0.00017 2.11010 A25 2.10606 0.00001 0.00000 -0.00034 -0.00034 2.10572 A26 1.91831 -0.00004 0.00000 -0.00070 -0.00071 1.91761 A27 1.57527 -0.00001 0.00000 -0.00278 -0.00277 1.57250 A28 1.56305 0.00002 0.00000 0.00114 0.00114 1.56419 A29 1.71905 -0.00003 0.00000 0.00133 0.00133 1.72037 A30 2.04698 -0.00001 0.00000 -0.00350 -0.00350 2.04348 A31 1.28331 0.00001 0.00000 -0.00028 -0.00028 1.28303 A32 2.10499 0.00002 0.00000 0.00072 0.00072 2.10571 A33 2.11001 0.00000 0.00000 0.00015 0.00015 2.11017 A34 1.99305 -0.00001 0.00000 0.00007 0.00007 1.99312 D1 -2.73982 0.00002 0.00000 0.00008 0.00008 -2.73974 D2 0.58440 0.00001 0.00000 -0.00010 -0.00010 0.58430 D3 -0.01426 0.00003 0.00000 0.00205 0.00205 -0.01220 D4 -2.97322 0.00002 0.00000 0.00188 0.00188 -2.97135 D5 1.91815 -0.00002 0.00000 0.00000 0.00000 1.91815 D6 -1.04081 -0.00003 0.00000 -0.00018 -0.00018 -1.04099 D7 3.09368 -0.00001 0.00000 -0.00458 -0.00457 3.08911 D8 0.94871 -0.00002 0.00000 -0.00399 -0.00399 0.94472 D9 -1.04432 -0.00001 0.00000 -0.00408 -0.00408 -1.04840 D10 0.91445 -0.00002 0.00000 -0.00427 -0.00427 0.91018 D11 -1.23053 -0.00003 0.00000 -0.00369 -0.00369 -1.23422 D12 3.05963 -0.00001 0.00000 -0.00378 -0.00378 3.05585 D13 2.96084 0.00001 0.00000 0.00167 0.00167 2.96251 D14 -0.00197 0.00001 0.00000 0.00186 0.00186 -0.00011 D15 -0.00132 0.00000 0.00000 0.00148 0.00148 0.00015 D16 -2.96413 0.00001 0.00000 0.00166 0.00166 -2.96247 D17 -0.58305 -0.00002 0.00000 -0.00160 -0.00160 -0.58465 D18 2.97098 0.00000 0.00000 0.00045 0.00044 2.97142 D19 1.03988 -0.00001 0.00000 0.00047 0.00046 1.04035 D20 2.74052 -0.00002 0.00000 -0.00140 -0.00140 2.73912 D21 0.01136 0.00000 0.00000 0.00065 0.00065 0.01201 D22 -1.91973 -0.00001 0.00000 0.00067 0.00067 -1.91907 D23 2.13976 0.00002 0.00000 0.00225 0.00224 2.14201 D24 -1.38564 -0.00001 0.00000 0.00035 0.00035 -1.38529 D25 -3.04831 -0.00001 0.00000 -0.00480 -0.00480 -3.05311 D26 1.24100 -0.00002 0.00000 -0.00425 -0.00425 1.23675 D27 -0.90257 -0.00004 0.00000 -0.00493 -0.00493 -0.90749 D28 1.05573 0.00000 0.00000 -0.00472 -0.00472 1.05101 D29 -0.93815 -0.00001 0.00000 -0.00417 -0.00417 -0.94231 D30 -3.08171 -0.00003 0.00000 -0.00485 -0.00485 -3.08656 D31 2.15920 -0.00002 0.00000 -0.00496 -0.00495 2.15424 D32 -0.00692 0.00001 0.00000 0.00539 0.00539 -0.00153 D33 -0.46281 0.00001 0.00000 0.00480 0.00480 -0.45801 D34 1.78549 -0.00001 0.00000 0.00176 0.00176 1.78724 D35 -1.78637 0.00001 0.00000 0.00435 0.00436 -1.78201 D36 0.45134 0.00000 0.00000 0.00420 0.00420 0.45554 D37 -0.00455 0.00000 0.00000 0.00361 0.00361 -0.00094 D38 2.24375 -0.00002 0.00000 0.00057 0.00056 2.24431 D39 -1.32811 0.00000 0.00000 0.00316 0.00316 -1.32494 D40 1.77349 0.00002 0.00000 0.00549 0.00549 1.77898 D41 1.31760 0.00002 0.00000 0.00490 0.00490 1.32250 D42 -2.71729 0.00000 0.00000 0.00186 0.00185 -2.71544 D43 -0.00596 0.00002 0.00000 0.00445 0.00445 -0.00150 D44 -1.79232 -0.00002 0.00000 0.00248 0.00248 -1.78984 D45 -2.24821 -0.00002 0.00000 0.00189 0.00189 -2.24632 D46 0.00008 -0.00004 0.00000 -0.00115 -0.00115 -0.00107 D47 2.71142 -0.00002 0.00000 0.00144 0.00144 2.71286 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.008654 0.001800 NO RMS Displacement 0.002353 0.001200 NO Predicted change in Energy=-1.088789D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603177 -1.335788 0.495461 2 1 0 -0.249374 -1.022274 1.472687 3 1 0 -0.653324 -2.410553 0.381849 4 6 0 -1.352924 -0.501324 -0.307784 5 1 0 -1.999785 -0.919662 -1.078461 6 6 0 -1.136221 0.893037 -0.299388 7 1 0 -1.624295 1.497043 -1.063800 8 6 0 -0.170113 1.451130 0.512362 9 1 0 0.069636 1.033668 1.485324 10 1 0 0.108364 2.491725 0.411445 11 6 0 1.545335 0.460604 -0.228112 12 1 0 2.139730 0.925289 0.548548 13 1 0 1.483375 1.035690 -1.144108 14 6 0 1.332726 -0.904643 -0.237815 15 1 0 1.099842 -1.420724 -1.161398 16 1 0 1.757116 -1.539027 0.530227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.081916 1.811194 0.000000 4 C 1.379730 2.158539 2.147135 0.000000 5 H 2.144972 3.095614 2.483590 1.089669 0.000000 6 C 2.425610 2.755932 3.407489 1.411125 2.153736 7 H 3.391005 3.830291 4.278083 2.153758 2.445746 8 C 2.820416 2.654474 3.893986 2.425647 3.391029 9 H 2.654586 2.080582 3.688223 2.755924 3.830274 10 H 3.893996 3.688143 4.961187 3.407491 4.278045 11 C 2.892523 2.883163 3.667384 3.054761 3.898218 12 H 3.555113 3.217896 4.353939 3.868742 4.815245 13 H 3.558903 3.753032 4.332507 3.332633 3.995011 14 C 2.114545 2.332959 2.568297 2.716667 3.436938 15 H 2.377534 2.986227 2.536723 2.754998 3.140960 16 H 2.369282 2.276240 2.567449 3.383997 4.133496 6 7 8 9 10 6 C 0.000000 7 H 1.089663 0.000000 8 C 1.379772 2.145004 0.000000 9 H 2.158487 3.095506 1.085546 0.000000 10 H 2.147108 2.483515 1.081929 1.811256 0.000000 11 C 2.717135 3.437898 2.114759 2.332799 2.568924 12 H 3.384064 4.134545 2.369218 2.274771 2.568846 13 H 2.756117 3.142755 2.377079 2.985393 2.535830 14 C 3.054692 3.897990 2.893261 2.884727 3.668230 15 H 3.331145 3.992971 3.558343 3.753731 4.331757 16 H 3.869702 4.815868 3.557466 3.221576 4.356541 11 12 13 14 15 11 C 0.000000 12 H 1.082792 0.000000 13 H 1.083333 1.818811 0.000000 14 C 1.381737 2.149016 2.146847 0.000000 15 H 2.146831 3.083677 2.486236 1.083320 0.000000 16 H 2.149059 2.493909 3.083423 1.082791 1.818680 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377277 -1.410535 0.510076 2 1 0 -0.062250 -1.039788 1.480511 3 1 0 -0.261606 -2.480755 0.401486 4 6 0 -1.259098 -0.707580 -0.284846 5 1 0 -1.844318 -1.226057 -1.043843 6 6 0 -1.261400 0.703543 -0.285275 7 1 0 -1.848405 1.219685 -1.044478 8 6 0 -0.381937 1.409877 0.509338 9 1 0 -0.066145 1.040791 1.480142 10 1 0 -0.269890 2.480425 0.400054 11 6 0 1.455528 0.692914 -0.253480 12 1 0 1.981815 1.249071 0.512124 13 1 0 1.291709 1.245656 -1.170676 14 6 0 1.457335 -0.688821 -0.254534 15 1 0 1.293977 -1.240578 -1.172390 16 1 0 1.986203 -1.244832 0.509396 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993278 3.8662624 2.4557233 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 144.0479561906 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: "\\icnas4.cc.ic.ac.uk\zm714\Yr 3\Spring Labs\Transition States\Exercise 1\TS\Pre TS molecular arrarngement.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000088 0.000055 0.000282 Ang= -0.03 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) = 0.112860255633 A.U. after 12 cycles NFock= 11 Conv=0.94D-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 0.000069144 -0.000048358 0.000014919 2 1 -0.000004073 0.000005299 0.000001617 3 1 -0.000020761 -0.000008249 0.000003627 4 6 -0.000019430 0.000061829 -0.000038064 5 1 -0.000008289 0.000001283 0.000005127 6 6 -0.000003967 -0.000031949 -0.000002615 7 1 0.000001353 -0.000002452 -0.000003868 8 6 -0.000003500 0.000003699 0.000002417 9 1 0.000008090 -0.000004248 0.000002820 10 1 0.000002704 -0.000003665 0.000002232 11 6 -0.000000395 0.000055020 -0.000004041 12 1 0.000020968 -0.000000838 -0.000008631 13 1 -0.000009526 0.000005056 0.000004669 14 6 -0.000019985 -0.000028422 0.000014302 15 1 0.000005492 -0.000004537 -0.000012283 16 1 -0.000017826 0.000000531 0.000017772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069144 RMS 0.000020820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054953 RMS 0.000009520 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08845 0.00128 0.00512 0.00651 0.00815 Eigenvalues --- 0.01173 0.01323 0.01494 0.01557 0.01853 Eigenvalues --- 0.02090 0.02291 0.02580 0.02738 0.03037 Eigenvalues --- 0.03385 0.03880 0.04295 0.04806 0.05376 Eigenvalues --- 0.05808 0.06186 0.06546 0.07946 0.09251 Eigenvalues --- 0.10751 0.10986 0.12082 0.21805 0.22736 Eigenvalues --- 0.24988 0.26119 0.26427 0.27082 0.27236 Eigenvalues --- 0.27346 0.27683 0.27948 0.39953 0.61277 Eigenvalues --- 0.62788 0.69177 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 0.56260 0.50307 -0.22451 -0.19717 0.19010 A17 D20 D42 D47 R7 1 0.16713 0.16649 -0.14942 0.14560 0.14005 RFO step: Lambda0=9.318724695D-09 Lambda=-2.14326401D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097177 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00000 0.00000 -0.00004 -0.00004 2.05137 R2 2.04453 0.00001 0.00000 0.00000 0.00000 2.04453 R3 2.60731 0.00005 0.00000 -0.00001 -0.00001 2.60730 R4 3.99591 -0.00002 0.00000 0.00107 0.00107 3.99698 R5 4.40865 0.00000 0.00000 -0.00048 -0.00048 4.40817 R6 2.05918 0.00000 0.00000 0.00001 0.00001 2.05919 R7 2.66664 -0.00002 0.00000 -0.00002 -0.00002 2.66662 R8 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R9 2.60739 0.00001 0.00000 0.00002 0.00002 2.60741 R10 2.05138 0.00001 0.00000 0.00007 0.00007 2.05145 R11 2.04455 0.00000 0.00000 0.00000 0.00000 2.04455 R12 3.99632 -0.00001 0.00000 -0.00086 -0.00086 3.99546 R13 4.40835 -0.00001 0.00000 0.00020 0.00019 4.40855 R14 4.29869 0.00001 0.00000 0.00185 0.00185 4.30054 R15 2.04618 0.00000 0.00000 0.00004 0.00004 2.04622 R16 2.04720 0.00000 0.00000 0.00002 0.00002 2.04723 R17 2.61110 0.00005 0.00000 0.00001 0.00001 2.61111 R18 2.04718 0.00001 0.00000 0.00001 0.00001 2.04719 R19 2.04618 0.00001 0.00000 -0.00003 -0.00003 2.04615 A1 1.97853 0.00001 0.00000 0.00012 0.00012 1.97865 A2 2.12529 -0.00001 0.00000 -0.00002 -0.00002 2.12527 A3 2.11120 0.00000 0.00000 -0.00009 -0.00009 2.11111 A4 1.78091 0.00002 0.00000 0.00078 0.00078 1.78169 A5 1.74395 -0.00001 0.00000 -0.00006 -0.00006 1.74390 A6 2.09686 0.00000 0.00000 -0.00002 -0.00002 2.09685 A7 2.10680 0.00000 0.00000 0.00008 0.00008 2.10688 A8 2.06545 0.00000 0.00000 -0.00002 -0.00002 2.06543 A9 2.06549 -0.00001 0.00000 -0.00003 -0.00003 2.06546 A10 2.10680 0.00001 0.00000 0.00002 0.00002 2.10682 A11 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A12 2.12516 0.00000 0.00000 -0.00005 -0.00005 2.12510 A13 2.11107 0.00000 0.00000 0.00006 0.00006 2.11114 A14 1.74419 0.00000 0.00000 -0.00001 -0.00001 1.74418 A15 1.97864 0.00000 0.00000 -0.00005 -0.00005 1.97859 A16 1.78139 0.00000 0.00000 -0.00040 -0.00040 1.78100 A17 1.42043 0.00000 0.00000 -0.00111 -0.00111 1.41932 A18 1.56393 0.00001 0.00000 0.00014 0.00014 1.56406 A19 1.57182 0.00000 0.00000 0.00081 0.00081 1.57263 A20 1.91818 -0.00001 0.00000 -0.00055 -0.00055 1.91763 A21 2.04256 0.00000 0.00000 0.00100 0.00100 2.04356 A22 1.72191 -0.00001 0.00000 -0.00124 -0.00124 1.72068 A23 1.99332 0.00000 0.00000 -0.00020 -0.00020 1.99312 A24 2.11010 0.00000 0.00000 0.00009 0.00009 2.11019 A25 2.10572 0.00000 0.00000 -0.00004 -0.00004 2.10568 A26 1.91761 0.00001 0.00000 0.00058 0.00058 1.91819 A27 1.57250 0.00000 0.00000 -0.00060 -0.00060 1.57190 A28 1.56419 -0.00001 0.00000 -0.00048 -0.00048 1.56371 A29 1.72037 0.00001 0.00000 0.00124 0.00124 1.72161 A30 2.04348 0.00000 0.00000 -0.00075 -0.00075 2.04273 A31 1.28303 -0.00001 0.00000 -0.00116 -0.00116 1.28187 A32 2.10571 -0.00001 0.00000 -0.00002 -0.00002 2.10569 A33 2.11017 0.00000 0.00000 0.00002 0.00002 2.11019 A34 1.99312 0.00000 0.00000 0.00019 0.00019 1.99330 D1 -2.73974 0.00001 0.00000 0.00009 0.00009 -2.73966 D2 0.58430 0.00000 0.00000 -0.00019 -0.00019 0.58411 D3 -0.01220 -0.00001 0.00000 0.00014 0.00014 -0.01206 D4 -2.97135 -0.00001 0.00000 -0.00014 -0.00014 -2.97148 D5 1.91815 0.00001 0.00000 0.00103 0.00103 1.91919 D6 -1.04099 0.00000 0.00000 0.00076 0.00076 -1.04023 D7 3.08911 0.00000 0.00000 -0.00174 -0.00174 3.08736 D8 0.94472 0.00000 0.00000 -0.00160 -0.00160 0.94312 D9 -1.04840 0.00000 0.00000 -0.00179 -0.00179 -1.05019 D10 0.91018 -0.00001 0.00000 -0.00191 -0.00191 0.90826 D11 -1.23422 0.00000 0.00000 -0.00177 -0.00177 -1.23598 D12 3.05585 0.00000 0.00000 -0.00196 -0.00196 3.05390 D13 2.96251 0.00000 0.00000 0.00004 0.00004 2.96254 D14 -0.00011 0.00000 0.00000 0.00009 0.00009 -0.00002 D15 0.00015 0.00000 0.00000 -0.00024 -0.00024 -0.00009 D16 -2.96247 -0.00001 0.00000 -0.00018 -0.00018 -2.96265 D17 -0.58465 0.00001 0.00000 0.00014 0.00014 -0.58451 D18 2.97142 0.00000 0.00000 0.00025 0.00025 2.97167 D19 1.04035 0.00001 0.00000 0.00072 0.00072 1.04107 D20 2.73912 0.00000 0.00000 0.00020 0.00020 2.73932 D21 0.01201 0.00000 0.00000 0.00031 0.00031 0.01232 D22 -1.91907 0.00000 0.00000 0.00078 0.00078 -1.91829 D23 2.14201 0.00000 0.00000 0.00077 0.00076 2.14277 D24 -1.38529 0.00000 0.00000 0.00069 0.00069 -1.38460 D25 -3.05311 0.00000 0.00000 -0.00186 -0.00186 -3.05497 D26 1.23675 0.00000 0.00000 -0.00165 -0.00165 1.23510 D27 -0.90749 0.00000 0.00000 -0.00183 -0.00183 -0.90932 D28 1.05101 0.00000 0.00000 -0.00178 -0.00178 1.04923 D29 -0.94231 0.00000 0.00000 -0.00157 -0.00157 -0.94389 D30 -3.08656 0.00000 0.00000 -0.00175 -0.00175 -3.08831 D31 2.15424 0.00001 0.00000 -0.00170 -0.00170 2.15255 D32 -0.00153 0.00000 0.00000 0.00208 0.00208 0.00055 D33 -0.45801 0.00000 0.00000 0.00164 0.00164 -0.45637 D34 1.78724 0.00000 0.00000 0.00171 0.00171 1.78895 D35 -1.78201 0.00000 0.00000 0.00228 0.00228 -1.77973 D36 0.45554 0.00000 0.00000 0.00167 0.00167 0.45720 D37 -0.00094 0.00000 0.00000 0.00123 0.00123 0.00029 D38 2.24431 0.00000 0.00000 0.00130 0.00130 2.24561 D39 -1.32494 0.00001 0.00000 0.00187 0.00187 -1.32308 D40 1.77898 0.00000 0.00000 0.00192 0.00192 1.78089 D41 1.32250 0.00000 0.00000 0.00148 0.00148 1.32398 D42 -2.71544 0.00001 0.00000 0.00155 0.00155 -2.71389 D43 -0.00150 0.00001 0.00000 0.00212 0.00212 0.00061 D44 -1.78984 0.00000 0.00000 0.00145 0.00145 -1.78839 D45 -2.24632 0.00000 0.00000 0.00101 0.00102 -2.24531 D46 -0.00107 0.00001 0.00000 0.00108 0.00108 0.00001 D47 2.71286 0.00001 0.00000 0.00165 0.00165 2.71451 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003649 0.001800 NO RMS Displacement 0.000972 0.001200 YES Predicted change in Energy=-1.025037D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603691 -1.336273 0.495044 2 1 0 -0.249753 -1.023130 1.472316 3 1 0 -0.654334 -2.410980 0.381077 4 6 0 -1.353083 -0.501297 -0.307992 5 1 0 -2.000197 -0.919195 -1.078704 6 6 0 -1.136007 0.892992 -0.299177 7 1 0 -1.623887 1.497329 -1.063453 8 6 0 -0.169751 1.450606 0.512745 9 1 0 0.069946 1.032671 1.485556 10 1 0 0.108875 2.491211 0.412333 11 6 0 1.545270 0.461157 -0.228861 12 1 0 2.140320 0.926816 0.546740 13 1 0 1.482618 1.035291 -1.145422 14 6 0 1.333044 -0.904162 -0.237100 15 1 0 1.100770 -1.421354 -1.160221 16 1 0 1.756770 -1.537490 0.532158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085537 0.000000 3 H 1.081919 1.811247 0.000000 4 C 1.379725 2.158505 2.147081 0.000000 5 H 2.144963 3.095571 2.483491 1.089676 0.000000 6 C 2.425648 2.755930 3.407489 1.411113 2.153720 7 H 3.391020 3.830285 4.278035 2.153732 2.445697 8 C 2.820516 2.654533 3.894098 2.425656 3.391047 9 H 2.654580 2.080552 3.688250 2.755882 3.830236 10 H 3.894127 3.688193 4.961344 3.407535 4.278113 11 C 2.893584 2.884306 3.668713 3.055001 3.898454 12 H 3.557224 3.220470 4.356423 3.869618 4.815985 13 H 3.559232 3.753765 4.332845 3.332205 3.994305 14 C 2.115112 2.332703 2.569497 2.717096 3.437881 15 H 2.377463 2.985422 2.536799 2.755757 3.142421 16 H 2.369313 2.274775 2.568897 3.383894 4.134244 6 7 8 9 10 6 C 0.000000 7 H 1.089665 0.000000 8 C 1.379783 2.145016 0.000000 9 H 2.158496 3.095549 1.085581 0.000000 10 H 2.147157 2.483588 1.081931 1.811260 0.000000 11 C 2.716739 3.437114 2.114305 2.332903 2.568166 12 H 3.383939 4.133698 2.368954 2.275748 2.567521 13 H 2.755645 3.141747 2.377462 2.986250 2.536429 14 C 3.054477 3.897879 2.892334 2.883450 3.667276 15 H 3.331782 3.993975 3.558257 3.752995 4.331853 16 H 3.868659 4.815075 3.555359 3.218706 4.354348 11 12 13 14 15 11 C 0.000000 12 H 1.082812 0.000000 13 H 1.083345 1.818722 0.000000 14 C 1.381740 2.149089 2.146834 0.000000 15 H 2.146826 3.083551 2.486188 1.083324 0.000000 16 H 2.149064 2.494019 3.083607 1.082777 1.818782 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385172 -1.409158 0.509481 2 1 0 -0.068025 -1.040551 1.480016 3 1 0 -0.275644 -2.479976 0.400402 4 6 0 -1.262984 -0.700899 -0.285161 5 1 0 -1.851230 -1.215787 -1.044272 6 6 0 -1.257465 0.710204 -0.284989 7 1 0 -1.841582 1.229891 -1.044002 8 6 0 -0.374087 1.411337 0.509905 9 1 0 -0.060246 1.039986 1.480518 10 1 0 -0.256245 2.481330 0.401270 11 6 0 1.458989 0.685797 -0.254103 12 1 0 1.988671 1.240127 0.510512 13 1 0 1.297553 1.238469 -1.171779 14 6 0 1.453927 -0.695933 -0.253884 15 1 0 1.288458 -1.247702 -1.171360 16 1 0 1.979046 -1.253873 0.511204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991865 3.8662062 2.4556500 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 144.0471039968 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: "\\icnas4.cc.ic.ac.uk\zm714\Yr 3\Spring Labs\Transition States\Exercise 1\TS\Pre TS molecular arrarngement.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000106 0.000009 0.002620 Ang= -0.30 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) = 0.112860217996 A.U. after 12 cycles NFock= 11 Conv=0.81D-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 0.000009473 -0.000001065 0.000010008 2 1 -0.000003245 -0.000000007 0.000009632 3 1 0.000010876 0.000001867 -0.000001217 4 6 -0.000007438 0.000021671 -0.000018569 5 1 0.000000113 0.000000657 -0.000001270 6 6 -0.000006342 -0.000005667 -0.000004450 7 1 -0.000000714 0.000000075 0.000000419 8 6 0.000010974 0.000011915 0.000002832 9 1 0.000005502 0.000000224 -0.000007642 10 1 -0.000009656 0.000003095 0.000001835 11 6 -0.000014699 0.000017128 0.000013573 12 1 -0.000002020 -0.000006571 0.000003110 13 1 -0.000007220 0.000001137 0.000002261 14 6 0.000013418 -0.000036047 -0.000014633 15 1 -0.000007880 -0.000005352 0.000003610 16 1 0.000008859 -0.000003063 0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036047 RMS 0.000009728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027858 RMS 0.000005938 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08847 0.00096 0.00499 0.00644 0.00829 Eigenvalues --- 0.01175 0.01323 0.01495 0.01576 0.01856 Eigenvalues --- 0.02086 0.02306 0.02589 0.02735 0.03038 Eigenvalues --- 0.03404 0.03886 0.04294 0.04801 0.05379 Eigenvalues --- 0.05815 0.06184 0.06546 0.07948 0.09266 Eigenvalues --- 0.10751 0.10986 0.12083 0.21805 0.22737 Eigenvalues --- 0.24988 0.26119 0.26427 0.27082 0.27235 Eigenvalues --- 0.27345 0.27682 0.27948 0.39954 0.61275 Eigenvalues --- 0.62785 0.69169 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 0.56842 0.49871 -0.22601 -0.19846 0.18700 A17 D20 D42 D47 R7 1 0.16653 0.16336 -0.15078 0.14231 0.14032 RFO step: Lambda0=1.450861889D-09 Lambda=-9.19055803D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033566 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05137 0.00000 0.00000 0.00004 0.00004 2.05141 R2 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R3 2.60730 0.00003 0.00000 0.00007 0.00007 2.60738 R4 3.99698 -0.00001 0.00000 -0.00070 -0.00070 3.99629 R5 4.40817 0.00001 0.00000 0.00031 0.00031 4.40848 R6 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R7 2.66662 -0.00001 0.00000 -0.00001 -0.00001 2.66660 R8 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R9 2.60741 0.00000 0.00000 -0.00004 -0.00004 2.60737 R10 2.05145 0.00000 0.00000 -0.00004 -0.00004 2.05141 R11 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R12 3.99546 0.00000 0.00000 0.00077 0.00077 3.99623 R13 4.40855 0.00000 0.00000 -0.00027 -0.00027 4.40828 R14 4.30054 0.00000 0.00000 -0.00054 -0.00054 4.30000 R15 2.04622 0.00000 0.00000 -0.00003 -0.00003 2.04619 R16 2.04723 0.00000 0.00000 -0.00003 -0.00003 2.04720 R17 2.61111 0.00002 0.00000 0.00003 0.00003 2.61114 R18 2.04719 0.00000 0.00000 0.00001 0.00001 2.04719 R19 2.04615 0.00001 0.00000 0.00004 0.00004 2.04619 A1 1.97865 -0.00001 0.00000 -0.00002 -0.00002 1.97863 A2 2.12527 0.00000 0.00000 -0.00006 -0.00006 2.12521 A3 2.11111 0.00000 0.00000 0.00001 0.00001 2.11112 A4 1.78169 -0.00001 0.00000 -0.00053 -0.00053 1.78116 A5 1.74390 0.00000 0.00000 0.00022 0.00022 1.74411 A6 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A7 2.10688 0.00000 0.00000 -0.00002 -0.00002 2.10686 A8 2.06543 0.00000 0.00000 0.00001 0.00001 2.06544 A9 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A10 2.10682 0.00000 0.00000 0.00001 0.00001 2.10683 A11 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A12 2.12510 0.00000 0.00000 0.00011 0.00011 2.12522 A13 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A14 1.74418 0.00000 0.00000 -0.00026 -0.00026 1.74393 A15 1.97859 0.00000 0.00000 0.00000 0.00000 1.97859 A16 1.78100 0.00001 0.00000 0.00051 0.00051 1.78151 A17 1.41932 0.00000 0.00000 0.00048 0.00048 1.41980 A18 1.56406 0.00000 0.00000 -0.00013 -0.00013 1.56394 A19 1.57263 -0.00001 0.00000 -0.00049 -0.00049 1.57214 A20 1.91763 0.00001 0.00000 0.00038 0.00038 1.91801 A21 2.04356 -0.00001 0.00000 -0.00047 -0.00047 2.04309 A22 1.72068 0.00001 0.00000 0.00035 0.00035 1.72102 A23 1.99312 0.00000 0.00000 0.00012 0.00012 1.99324 A24 2.11019 -0.00001 0.00000 -0.00006 -0.00006 2.11012 A25 2.10568 0.00000 0.00000 0.00004 0.00004 2.10571 A26 1.91819 -0.00002 0.00000 -0.00039 -0.00039 1.91779 A27 1.57190 0.00000 0.00000 0.00007 0.00007 1.57196 A28 1.56371 0.00001 0.00000 0.00049 0.00049 1.56420 A29 1.72161 -0.00001 0.00000 -0.00035 -0.00035 1.72126 A30 2.04273 0.00000 0.00000 0.00005 0.00005 2.04278 A31 1.28187 0.00001 0.00000 0.00048 0.00048 1.28235 A32 2.10569 0.00001 0.00000 0.00010 0.00010 2.10579 A33 2.11019 0.00000 0.00000 -0.00008 -0.00008 2.11012 A34 1.99330 0.00000 0.00000 -0.00008 -0.00008 1.99323 D1 -2.73966 0.00000 0.00000 0.00017 0.00017 -2.73949 D2 0.58411 0.00000 0.00000 0.00019 0.00019 0.58430 D3 -0.01206 0.00000 0.00000 -0.00004 -0.00004 -0.01211 D4 -2.97148 0.00000 0.00000 -0.00002 -0.00002 -2.97150 D5 1.91919 -0.00001 0.00000 -0.00054 -0.00054 1.91864 D6 -1.04023 -0.00001 0.00000 -0.00052 -0.00052 -1.04075 D7 3.08736 0.00000 0.00000 -0.00005 -0.00005 3.08732 D8 0.94312 0.00000 0.00000 -0.00009 -0.00009 0.94303 D9 -1.05019 0.00000 0.00000 -0.00001 -0.00001 -1.05020 D10 0.90826 0.00000 0.00000 0.00005 0.00005 0.90832 D11 -1.23598 0.00000 0.00000 0.00001 0.00001 -1.23597 D12 3.05390 0.00000 0.00000 0.00009 0.00009 3.05399 D13 2.96254 0.00000 0.00000 0.00026 0.00026 2.96280 D14 -0.00002 0.00000 0.00000 0.00022 0.00022 0.00020 D15 -0.00009 0.00000 0.00000 0.00028 0.00028 0.00019 D16 -2.96265 0.00000 0.00000 0.00025 0.00025 -2.96240 D17 -0.58451 0.00000 0.00000 0.00027 0.00027 -0.58424 D18 2.97167 0.00000 0.00000 -0.00002 -0.00002 2.97165 D19 1.04107 0.00000 0.00000 -0.00046 -0.00046 1.04060 D20 2.73932 0.00000 0.00000 0.00024 0.00024 2.73956 D21 0.01232 0.00000 0.00000 -0.00005 -0.00005 0.01226 D22 -1.91829 0.00000 0.00000 -0.00050 -0.00050 -1.91878 D23 2.14277 -0.00001 0.00000 -0.00061 -0.00061 2.14216 D24 -1.38460 -0.00001 0.00000 -0.00034 -0.00034 -1.38495 D25 -3.05497 0.00000 0.00000 0.00005 0.00005 -3.05492 D26 1.23510 0.00000 0.00000 -0.00007 -0.00007 1.23503 D27 -0.90932 0.00000 0.00000 0.00002 0.00002 -0.90930 D28 1.04923 0.00000 0.00000 -0.00002 -0.00002 1.04921 D29 -0.94389 0.00000 0.00000 -0.00014 -0.00014 -0.94403 D30 -3.08831 0.00000 0.00000 -0.00006 -0.00006 -3.08836 D31 2.15255 0.00000 0.00000 0.00001 0.00001 2.15255 D32 0.00055 0.00000 0.00000 0.00005 0.00005 0.00060 D33 -0.45637 0.00000 0.00000 0.00009 0.00009 -0.45627 D34 1.78895 -0.00001 0.00000 -0.00009 -0.00009 1.78887 D35 -1.77973 0.00000 0.00000 -0.00026 -0.00026 -1.77999 D36 0.45720 0.00000 0.00000 0.00009 0.00009 0.45729 D37 0.00029 0.00000 0.00000 0.00013 0.00013 0.00042 D38 2.24561 -0.00001 0.00000 -0.00005 -0.00005 2.24556 D39 -1.32308 0.00000 0.00000 -0.00022 -0.00022 -1.32330 D40 1.78089 0.00000 0.00000 0.00012 0.00012 1.78101 D41 1.32398 0.00000 0.00000 0.00016 0.00016 1.32414 D42 -2.71389 0.00000 0.00000 -0.00002 -0.00002 -2.71391 D43 0.00061 0.00000 0.00000 -0.00020 -0.00020 0.00042 D44 -1.78839 0.00000 0.00000 0.00039 0.00039 -1.78800 D45 -2.24531 0.00000 0.00000 0.00043 0.00043 -2.24488 D46 0.00001 0.00000 0.00000 0.00025 0.00025 0.00026 D47 2.71451 0.00000 0.00000 0.00008 0.00008 2.71459 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000998 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-4.522731D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3797 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1151 -DE/DX = 0.0 ! ! R5 R(2,14) 2.3327 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1143 -DE/DX = 0.0 ! ! R13 R(9,11) 2.3329 -DE/DX = 0.0 ! ! R14 R(9,12) 2.2757 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3683 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.769 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9579 -DE/DX = 0.0 ! ! A4 A(3,1,14) 102.0833 -DE/DX = 0.0 ! ! A5 A(4,1,14) 99.9179 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.1405 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.7152 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.3404 -DE/DX = 0.0 ! ! A9 A(4,6,7) 118.3423 -DE/DX = 0.0 ! ! A10 A(4,6,8) 120.7117 -DE/DX = 0.0 ! ! A11 A(7,6,8) 120.1414 -DE/DX = 0.0 ! ! A12 A(6,8,9) 121.7595 -DE/DX = 0.0 ! ! A13 A(6,8,10) 120.9593 -DE/DX = 0.0 ! ! A14 A(6,8,11) 99.9344 -DE/DX = 0.0 ! ! A15 A(9,8,10) 113.365 -DE/DX = 0.0 ! ! A16 A(10,8,11) 102.0437 -DE/DX = 0.0 ! ! A17 A(8,9,12) 81.3212 -DE/DX = 0.0 ! ! A18 A(8,11,12) 89.6143 -DE/DX = 0.0 ! ! A19 A(8,11,13) 90.1051 -DE/DX = 0.0 ! ! A20 A(8,11,14) 109.8721 -DE/DX = 0.0 ! ! A21 A(9,11,13) 117.0871 -DE/DX = 0.0 ! ! A22 A(9,11,14) 98.5874 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.1974 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9047 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6464 -DE/DX = 0.0 ! ! A26 A(1,14,11) 109.904 -DE/DX = 0.0 ! ! A27 A(1,14,15) 90.063 -DE/DX = 0.0 ! ! A28 A(1,14,16) 89.5939 -DE/DX = 0.0 ! ! A29 A(2,14,11) 98.6409 -DE/DX = 0.0 ! ! A30 A(2,14,15) 117.0397 -DE/DX = 0.0 ! ! A31 A(2,14,16) 73.4458 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6473 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9051 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2079 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -156.9707 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 33.4671 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.6911 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -170.2533 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 109.9612 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -59.601 -DE/DX = 0.0 ! ! D7 D(3,1,14,11) 176.8929 -DE/DX = 0.0 ! ! D8 D(3,1,14,15) 54.0366 -DE/DX = 0.0 ! ! D9 D(3,1,14,16) -60.1715 -DE/DX = 0.0 ! ! D10 D(4,1,14,11) 52.0397 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) -70.8166 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) 174.9753 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) 169.7413 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) -0.0012 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) -0.0049 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) -169.7473 -DE/DX = 0.0 ! ! D17 D(4,6,8,9) -33.4901 -DE/DX = 0.0 ! ! D18 D(4,6,8,10) 170.2643 -DE/DX = 0.0 ! ! D19 D(4,6,8,11) 59.6487 -DE/DX = 0.0 ! ! D20 D(7,6,8,9) 156.9514 -DE/DX = 0.0 ! ! D21 D(7,6,8,10) 0.7058 -DE/DX = 0.0 ! ! D22 D(7,6,8,11) -109.9098 -DE/DX = 0.0 ! ! D23 D(6,8,9,12) 122.7718 -DE/DX = 0.0 ! ! D24 D(10,8,9,12) -79.332 -DE/DX = 0.0 ! ! D25 D(6,8,11,12) -175.0369 -DE/DX = 0.0 ! ! D26 D(6,8,11,13) 70.7658 -DE/DX = 0.0 ! ! D27 D(6,8,11,14) -52.1002 -DE/DX = 0.0 ! ! D28 D(10,8,11,12) 60.1165 -DE/DX = 0.0 ! ! D29 D(10,8,11,13) -54.0808 -DE/DX = 0.0 ! ! D30 D(10,8,11,14) -176.9469 -DE/DX = 0.0 ! ! D31 D(8,9,11,12) 123.3318 -DE/DX = 0.0 ! ! D32 D(8,11,14,1) 0.0315 -DE/DX = 0.0 ! ! D33 D(8,11,14,2) -26.1478 -DE/DX = 0.0 ! ! D34 D(8,11,14,15) 102.4994 -DE/DX = 0.0 ! ! D35 D(8,11,14,16) -101.9711 -DE/DX = 0.0 ! ! D36 D(9,11,14,1) 26.1959 -DE/DX = 0.0 ! ! D37 D(9,11,14,2) 0.0165 -DE/DX = 0.0 ! ! D38 D(9,11,14,15) 128.6638 -DE/DX = 0.0 ! ! D39 D(9,11,14,16) -75.8067 -DE/DX = 0.0 ! ! D40 D(12,11,14,1) 102.0377 -DE/DX = 0.0 ! ! D41 D(12,11,14,2) 75.8584 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.4944 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0351 -DE/DX = 0.0 ! ! D44 D(13,11,14,1) -102.4673 -DE/DX = 0.0 ! ! D45 D(13,11,14,2) -128.6467 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0006 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5301 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603691 -1.336273 0.495044 2 1 0 -0.249753 -1.023130 1.472316 3 1 0 -0.654334 -2.410980 0.381077 4 6 0 -1.353083 -0.501297 -0.307992 5 1 0 -2.000197 -0.919195 -1.078704 6 6 0 -1.136007 0.892992 -0.299177 7 1 0 -1.623887 1.497329 -1.063453 8 6 0 -0.169751 1.450606 0.512745 9 1 0 0.069946 1.032671 1.485556 10 1 0 0.108875 2.491211 0.412333 11 6 0 1.545270 0.461157 -0.228861 12 1 0 2.140320 0.926816 0.546740 13 1 0 1.482618 1.035291 -1.145422 14 6 0 1.333044 -0.904162 -0.237100 15 1 0 1.100770 -1.421354 -1.160221 16 1 0 1.756770 -1.537490 0.532158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085537 0.000000 3 H 1.081919 1.811247 0.000000 4 C 1.379725 2.158505 2.147081 0.000000 5 H 2.144963 3.095571 2.483491 1.089676 0.000000 6 C 2.425648 2.755930 3.407489 1.411113 2.153720 7 H 3.391020 3.830285 4.278035 2.153732 2.445697 8 C 2.820516 2.654533 3.894098 2.425656 3.391047 9 H 2.654580 2.080552 3.688250 2.755882 3.830236 10 H 3.894127 3.688193 4.961344 3.407535 4.278113 11 C 2.893584 2.884306 3.668713 3.055001 3.898454 12 H 3.557224 3.220470 4.356423 3.869618 4.815985 13 H 3.559232 3.753765 4.332845 3.332205 3.994305 14 C 2.115112 2.332703 2.569497 2.717096 3.437881 15 H 2.377463 2.985422 2.536799 2.755757 3.142421 16 H 2.369313 2.274775 2.568897 3.383894 4.134244 6 7 8 9 10 6 C 0.000000 7 H 1.089665 0.000000 8 C 1.379783 2.145016 0.000000 9 H 2.158496 3.095549 1.085581 0.000000 10 H 2.147157 2.483588 1.081931 1.811260 0.000000 11 C 2.716739 3.437114 2.114305 2.332903 2.568166 12 H 3.383939 4.133698 2.368954 2.275748 2.567521 13 H 2.755645 3.141747 2.377462 2.986250 2.536429 14 C 3.054477 3.897879 2.892334 2.883450 3.667276 15 H 3.331782 3.993975 3.558257 3.752995 4.331853 16 H 3.868659 4.815075 3.555359 3.218706 4.354348 11 12 13 14 15 11 C 0.000000 12 H 1.082812 0.000000 13 H 1.083345 1.818722 0.000000 14 C 1.381740 2.149089 2.146834 0.000000 15 H 2.146826 3.083551 2.486188 1.083324 0.000000 16 H 2.149064 2.494019 3.083607 1.082777 1.818782 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385172 -1.409158 0.509481 2 1 0 -0.068025 -1.040551 1.480016 3 1 0 -0.275644 -2.479976 0.400402 4 6 0 -1.262984 -0.700899 -0.285161 5 1 0 -1.851230 -1.215787 -1.044272 6 6 0 -1.257465 0.710204 -0.284989 7 1 0 -1.841582 1.229891 -1.044002 8 6 0 -0.374087 1.411337 0.509905 9 1 0 -0.060246 1.039986 1.480518 10 1 0 -0.256245 2.481330 0.401270 11 6 0 1.458989 0.685797 -0.254103 12 1 0 1.988671 1.240127 0.510512 13 1 0 1.297553 1.238469 -1.171779 14 6 0 1.453927 -0.695933 -0.253884 15 1 0 1.288458 -1.247702 -1.171360 16 1 0 1.979046 -1.253873 0.511204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991865 3.8662062 2.4556500 ********************************************************************** 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 -0.95268 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44022 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95268 -0.92622 -0.80596 -0.75185 1 1 C 1S 0.34930 -0.08991 -0.47050 0.36869 0.04131 2 1PX -0.04110 0.11770 0.05594 0.05816 -0.16469 3 1PY 0.09864 -0.04027 0.01091 -0.08519 0.02362 4 1PZ -0.05782 0.03556 0.05753 0.12100 -0.05078 5 2 H 1S 0.16152 -0.00796 -0.17526 0.23629 -0.03409 6 3 H 1S 0.12142 -0.01658 -0.22678 0.21652 -0.00729 7 4 C 1S 0.42075 -0.30436 -0.28752 -0.26960 0.18322 8 1PX 0.08944 0.01546 -0.08234 0.14910 -0.01654 9 1PY 0.06816 -0.06925 0.20507 -0.20458 -0.12112 10 1PZ 0.05900 -0.01170 -0.06467 0.17735 0.00862 11 5 H 1S 0.13871 -0.12378 -0.13505 -0.18305 0.11917 12 6 C 1S 0.42078 -0.30368 0.28816 -0.26965 -0.18317 13 1PX 0.08893 0.01622 0.08388 0.15068 0.01551 14 1PY -0.06885 0.06961 0.20424 0.20332 -0.12116 15 1PZ 0.05899 -0.01154 0.06473 0.17740 -0.00879 16 7 H 1S 0.13872 -0.12347 0.13533 -0.18307 -0.11905 17 8 C 1S 0.34942 -0.08874 0.47066 0.36866 -0.04134 18 1PX -0.04184 0.11797 -0.05613 0.05880 0.16488 19 1PY -0.09828 0.03937 0.01133 0.08471 0.02253 20 1PZ -0.05787 0.03539 -0.05760 0.12105 0.05060 21 9 H 1S 0.16155 -0.00755 0.17523 0.23628 0.03385 22 10 H 1S 0.12148 -0.01601 0.22682 0.21651 0.00743 23 11 C 1S 0.27707 0.50632 0.11871 -0.12795 0.40900 24 1PX -0.04617 0.04430 -0.03261 -0.05709 0.03802 25 1PY -0.06268 -0.14408 0.08547 0.08340 0.27831 26 1PZ 0.01258 -0.00507 0.01096 0.06222 -0.00326 27 12 H 1S 0.11322 0.21077 0.07906 -0.01900 0.28971 28 13 H 1S 0.11892 0.19673 0.08180 -0.05941 0.27196 29 14 C 1S 0.27702 0.50603 -0.11999 -0.12806 -0.40899 30 1PX -0.04568 0.04541 0.03303 -0.05767 -0.03590 31 1PY 0.06304 0.14395 0.08486 -0.08289 0.27856 32 1PZ 0.01254 -0.00513 -0.01090 0.06220 0.00311 33 15 H 1S 0.11891 0.19654 -0.08232 -0.05945 -0.27194 34 16 H 1S 0.11321 0.21058 -0.07960 -0.01905 -0.28971 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51235 1 1 C 1S 0.23984 0.06002 -0.00918 -0.00422 0.02866 2 1PX 0.14945 -0.01685 0.08277 0.24071 0.00978 3 1PY -0.11991 -0.34609 -0.09907 -0.04899 -0.05058 4 1PZ 0.25291 -0.15551 0.15885 0.30683 0.14753 5 2 H 1S 0.24387 -0.14813 0.10470 0.23691 0.10475 6 3 H 1S 0.18751 0.26307 0.05772 0.03514 0.03495 7 4 C 1S -0.28059 0.00143 0.02499 -0.01983 -0.01998 8 1PX 0.07112 -0.13141 -0.20746 -0.18535 -0.14091 9 1PY 0.16624 -0.29672 0.03890 0.28683 -0.05470 10 1PZ 0.11736 -0.23173 -0.13228 -0.16001 -0.07139 11 5 H 1S -0.25955 0.24399 0.13823 0.04723 0.10256 12 6 C 1S 0.28061 0.00131 0.02512 -0.01995 -0.01958 13 1PX -0.06980 -0.12905 -0.20783 -0.18761 -0.13970 14 1PY 0.16701 0.29774 -0.03717 -0.28538 0.05579 15 1PZ -0.11746 -0.23156 -0.13240 -0.16009 -0.07034 16 7 H 1S 0.25967 0.24385 0.13838 0.04715 0.10193 17 8 C 1S -0.23977 0.06020 -0.00931 -0.00421 0.02890 18 1PX -0.15033 -0.01414 0.08352 0.24102 0.00977 19 1PY -0.11844 0.34636 0.09837 0.04734 0.04754 20 1PZ -0.25314 -0.15522 0.15877 0.30680 0.14828 21 9 H 1S -0.24399 -0.14798 0.10455 0.23678 0.10591 22 10 H 1S -0.18732 0.26321 0.05768 0.03539 0.03285 23 11 C 1S 0.14381 0.01017 -0.00302 -0.02074 0.02215 24 1PX 0.03218 0.00592 0.20034 -0.10906 -0.11781 25 1PY 0.09360 0.09556 0.04405 0.19124 -0.56091 26 1PZ -0.04993 -0.13624 0.42615 -0.22209 -0.02969 27 12 H 1S 0.07760 -0.02126 0.28216 -0.07451 -0.25512 28 13 H 1S 0.12488 0.11898 -0.24204 0.19878 -0.17010 29 14 C 1S -0.14379 0.01052 -0.00306 -0.02077 0.02199 30 1PX -0.03150 0.00533 0.19993 -0.11049 -0.11363 31 1PY 0.09373 -0.09586 -0.04535 -0.19049 0.56179 32 1PZ 0.04951 -0.13632 0.42624 -0.22207 -0.03013 33 15 H 1S -0.12461 0.11928 -0.24210 0.19878 -0.17000 34 16 H 1S -0.07770 -0.02108 0.28217 -0.07456 -0.25529 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44022 -0.42924 1 1 C 1S 0.05080 0.00660 -0.05275 0.00571 -0.01049 2 1PX -0.08562 0.31349 0.11151 -0.07531 0.10621 3 1PY 0.48492 -0.04753 0.01145 -0.32947 0.05675 4 1PZ 0.11804 -0.22396 0.29644 -0.03704 0.23680 5 2 H 1S 0.18692 -0.08968 0.20124 -0.15819 0.18463 6 3 H 1S -0.34730 0.08459 -0.05461 0.26954 -0.06281 7 4 C 1S 0.06361 -0.02259 0.06572 0.04702 0.02025 8 1PX 0.14245 0.28338 -0.25349 -0.04107 -0.14712 9 1PY 0.00319 0.18355 -0.02606 0.38720 0.00559 10 1PZ 0.20115 -0.27771 -0.20468 0.19823 -0.13765 11 5 H 1S -0.12665 -0.05238 0.27319 -0.22219 0.16209 12 6 C 1S -0.06373 -0.02360 -0.06543 0.04691 -0.02031 13 1PX -0.14311 0.28584 0.24889 -0.04362 0.14721 14 1PY 0.00492 -0.18613 -0.02473 -0.38693 0.00517 15 1PZ -0.20152 -0.27466 0.20872 0.19863 0.13738 16 7 H 1S 0.12725 -0.05653 -0.27206 -0.22277 -0.16167 17 8 C 1S -0.05066 0.00744 0.05263 0.00576 0.01051 18 1PX 0.08937 0.31237 -0.11615 -0.07316 -0.10564 19 1PY 0.48444 0.04516 0.01140 0.33034 0.05700 20 1PZ -0.11721 -0.22856 -0.29299 -0.03769 -0.23672 21 9 H 1S -0.18645 -0.09282 -0.19970 -0.15880 -0.18437 22 10 H 1S 0.34740 0.08529 0.05302 0.26984 0.06229 23 11 C 1S -0.02229 -0.01002 0.00118 0.00352 0.00032 24 1PX -0.00071 -0.30441 -0.11700 0.16809 0.15842 25 1PY -0.00521 -0.03299 0.00251 -0.10930 0.00045 26 1PZ -0.04548 0.18752 -0.27117 -0.04907 0.37587 27 12 H 1S -0.03572 -0.02661 -0.20522 -0.00872 0.28239 28 13 H 1S 0.02392 -0.09023 0.20045 -0.03147 -0.27950 29 14 C 1S 0.02242 -0.01004 -0.00102 0.00362 -0.00034 30 1PX -0.00017 -0.30217 0.12119 0.16877 -0.15851 31 1PY -0.00184 0.03528 0.00115 0.10802 0.00150 32 1PZ 0.04543 0.19139 0.26844 -0.04939 -0.37580 33 15 H 1S -0.02501 -0.09310 -0.19908 -0.03119 0.27943 34 16 H 1S 0.03421 -0.02342 0.20558 -0.00895 -0.28241 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S 0.05860 0.04299 0.08132 -0.01796 0.04920 2 1PX 0.46947 0.02375 0.48035 0.03175 0.34815 3 1PY 0.15923 0.03421 0.14293 -0.00610 0.09683 4 1PZ -0.26335 0.04910 -0.28364 -0.02246 -0.17981 5 2 H 1S 0.00906 0.09686 -0.01179 -0.07279 -0.01733 6 3 H 1S -0.04152 -0.00776 -0.00709 -0.00180 0.02125 7 4 C 1S 0.00032 -0.00636 0.00421 0.01678 0.05368 8 1PX 0.21522 0.33653 -0.22812 -0.34436 -0.30365 9 1PY 0.03499 0.01967 -0.04645 -0.00812 -0.00172 10 1PZ -0.26151 -0.29020 0.20824 0.29317 0.29849 11 5 H 1S 0.05391 0.00534 0.03358 -0.01086 -0.00102 12 6 C 1S -0.00065 -0.00638 0.00429 -0.01677 -0.05369 13 1PX -0.19779 0.34683 -0.22966 0.34290 0.30370 14 1PY 0.03549 -0.02404 0.04826 -0.01045 -0.00405 15 1PZ 0.24660 -0.30291 0.20982 -0.29186 -0.29857 16 7 H 1S -0.05355 0.00796 0.03353 0.01110 0.00098 17 8 C 1S -0.05643 0.04592 0.08127 0.01846 -0.04932 18 1PX -0.46625 0.04664 0.47925 -0.02872 -0.34779 19 1PY 0.16083 -0.04235 -0.14648 -0.00676 0.09961 20 1PZ 0.26525 0.03590 -0.28362 0.02058 0.18000 21 9 H 1S -0.00419 0.09719 -0.01227 0.07272 0.01735 22 10 H 1S 0.04111 -0.00967 -0.00709 0.00190 -0.02133 23 11 C 1S 0.02369 -0.07576 -0.04511 -0.07031 0.05856 24 1PX 0.22979 0.47129 0.21226 0.48751 -0.34842 25 1PY 0.01924 -0.10232 -0.04276 -0.07228 0.05765 26 1PZ -0.11342 -0.18301 -0.09018 -0.19723 0.14653 27 12 H 1S 0.05198 -0.01142 -0.04874 0.04296 0.00080 28 13 H 1S 0.07500 -0.02531 -0.04283 0.03114 -0.00193 29 14 C 1S -0.02739 -0.07445 -0.04561 0.06993 -0.05842 30 1PX -0.20606 0.48307 0.21600 -0.48684 0.34858 31 1PY 0.02606 0.09760 0.04154 -0.06832 0.05500 32 1PZ 0.10428 -0.18828 -0.09147 0.19660 -0.14629 33 15 H 1S -0.07625 -0.02167 -0.04264 -0.03143 0.00200 34 16 H 1S -0.05243 -0.00876 -0.04837 -0.04316 -0.00079 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 0.03948 -0.14394 -0.02935 -0.01863 0.14532 2 1PX -0.12905 0.21985 0.00115 0.00904 -0.10780 3 1PY 0.22633 -0.09025 0.00175 -0.04002 0.40438 4 1PZ -0.02685 0.31177 -0.00560 -0.01831 0.07989 5 2 H 1S -0.07524 -0.20581 0.01976 0.03860 -0.28594 6 3 H 1S 0.24691 0.04542 0.02649 -0.02828 0.29826 7 4 C 1S 0.14348 0.07196 -0.00613 0.02414 -0.24196 8 1PX -0.05479 0.29639 -0.00670 0.00113 -0.07169 9 1PY 0.56942 -0.06364 -0.03707 -0.01713 0.15109 10 1PZ -0.04718 0.29515 0.00641 0.00457 -0.06966 11 5 H 1S 0.11085 0.31077 -0.01454 -0.02074 0.16613 12 6 C 1S -0.14338 0.07229 0.00634 0.02406 -0.24200 13 1PX 0.05949 0.29697 0.00653 0.00122 -0.07292 14 1PY 0.56903 0.06087 -0.03697 0.01735 -0.15029 15 1PZ 0.04755 0.29521 -0.00627 0.00461 -0.06978 16 7 H 1S -0.11066 0.31076 0.01448 -0.02080 0.16600 17 8 C 1S -0.03959 -0.14405 0.02907 -0.01874 0.14535 18 1PX 0.13101 0.22055 -0.00099 0.00937 -0.11098 19 1PY 0.22547 0.08825 0.00212 0.03996 -0.40364 20 1PZ 0.02716 0.31205 0.00543 -0.01831 0.07989 21 9 H 1S 0.07514 -0.20601 -0.01933 0.03870 -0.28609 22 10 H 1S -0.24695 0.04573 -0.02669 -0.02821 0.29829 23 11 C 1S -0.01086 0.00308 -0.20517 -0.02448 0.01604 24 1PX 0.00034 -0.01145 0.07011 -0.17250 -0.00047 25 1PY 0.02360 0.00185 0.62720 -0.02210 0.01638 26 1PZ -0.00047 -0.00453 -0.02706 -0.39940 -0.04777 27 12 H 1S -0.00912 0.00540 -0.16461 0.41291 0.02804 28 13 H 1S -0.00328 -0.00743 -0.16754 -0.36550 -0.06336 29 14 C 1S 0.01089 0.00310 0.20511 -0.02534 0.01636 30 1PX -0.00014 -0.01140 -0.06621 -0.17170 -0.00050 31 1PY 0.02357 -0.00187 0.62777 0.02051 -0.01602 32 1PZ 0.00051 -0.00454 0.02509 -0.39928 -0.04767 33 15 H 1S 0.00330 -0.00751 0.16589 -0.36600 -0.06334 34 16 H 1S 0.00903 0.00536 0.16633 0.41189 0.02793 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.21326 0.16652 0.39966 -0.00848 0.18675 2 1PX -0.23191 0.01968 0.04528 0.01066 0.04970 3 1PY 0.03976 0.11584 -0.14244 0.01539 -0.36986 4 1PZ -0.34151 0.15086 0.14481 -0.01135 -0.00738 5 2 H 1S 0.20161 -0.31368 -0.32139 -0.00283 -0.02520 6 3 H 1S -0.14842 0.00172 -0.38407 0.00030 -0.43425 7 4 C 1S -0.35211 -0.34045 -0.00687 -0.07396 0.15194 8 1PX -0.24865 0.13144 -0.05810 0.04263 0.07957 9 1PY 0.03217 -0.05577 0.03316 0.00469 0.28373 10 1PZ -0.17405 0.15573 -0.08037 0.07046 0.10138 11 5 H 1S 0.04796 0.40000 -0.05131 0.11449 0.10950 12 6 C 1S 0.35222 0.34023 -0.00570 0.07362 -0.15085 13 1PX 0.24870 -0.13169 -0.05855 -0.04244 -0.07768 14 1PY 0.03027 -0.05482 -0.03321 0.00480 0.28520 15 1PZ 0.17384 -0.15548 -0.08072 -0.07028 -0.10187 16 7 H 1S -0.04835 -0.39959 -0.05226 -0.11399 -0.11104 17 8 C 1S -0.21336 -0.16729 0.39970 0.00814 -0.18649 18 1PX 0.23209 -0.01890 0.04642 -0.01083 -0.05204 19 1PY 0.03769 0.11584 0.14280 0.01536 -0.36965 20 1PZ 0.34140 -0.15138 0.14483 0.01106 0.00820 21 9 H 1S -0.20143 0.31453 -0.32108 0.00325 0.02420 22 10 H 1S 0.14859 -0.00106 -0.38471 0.00003 0.43426 23 11 C 1S -0.00718 -0.08903 0.09926 0.47091 -0.02670 24 1PX -0.01919 -0.03845 0.02284 0.13194 0.00512 25 1PY 0.00771 0.02389 0.06787 -0.03147 0.04033 26 1PZ 0.00275 -0.01452 -0.01962 0.06232 0.02910 27 12 H 1S 0.00315 0.07171 -0.07831 -0.40784 -0.02331 28 13 H 1S 0.00444 0.03600 -0.10357 -0.25314 0.01874 29 14 C 1S 0.00710 0.08892 0.09915 -0.47063 0.02689 30 1PX 0.01920 0.03857 0.02217 -0.13209 -0.00480 31 1PY 0.00763 0.02369 -0.06797 -0.03074 0.04022 32 1PZ -0.00276 0.01458 -0.01954 -0.06253 -0.02914 33 15 H 1S -0.00436 -0.03587 -0.10349 0.25272 -0.01894 34 16 H 1S -0.00307 -0.07163 -0.07813 0.40769 0.02315 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09271 -0.00113 0.10135 -0.31194 2 1PX -0.12720 0.00456 0.04621 -0.02390 3 1PY -0.14336 -0.02439 0.01106 -0.08956 4 1PZ -0.22890 -0.01038 0.05675 -0.17371 5 2 H 1S 0.17215 0.01590 -0.12797 0.38466 6 3 H 1S -0.19995 -0.02440 -0.06147 0.10432 7 4 C 1S -0.29788 0.01267 0.01739 -0.06270 8 1PX 0.06906 0.01037 -0.03830 0.19827 9 1PY 0.24369 0.02363 -0.01475 0.05123 10 1PZ 0.12829 0.01395 -0.02829 0.26136 11 5 H 1S 0.39641 0.01086 -0.05085 0.28377 12 6 C 1S -0.29855 -0.01264 0.01769 0.06278 13 1PX 0.06708 -0.01017 -0.03875 -0.19772 14 1PY -0.24322 0.02374 0.01513 0.05290 15 1PZ 0.12813 -0.01394 -0.02900 -0.26125 16 7 H 1S 0.39638 -0.01088 -0.05173 -0.28375 17 8 C 1S 0.09211 0.00113 0.10211 0.31140 18 1PX -0.12608 -0.00473 0.04615 0.02300 19 1PY 0.14306 -0.02431 -0.01147 -0.08972 20 1PZ -0.22857 0.01042 0.05704 0.17346 21 9 H 1S 0.17186 -0.01591 -0.12872 -0.38406 22 10 H 1S -0.19838 0.02435 -0.06187 -0.10403 23 11 C 1S -0.04523 0.10775 -0.35904 -0.06440 24 1PX -0.00393 -0.16389 -0.05326 0.01034 25 1PY -0.03312 -0.00478 -0.27269 -0.01594 26 1PZ 0.00749 -0.45104 0.04753 -0.00124 27 12 H 1S 0.04092 0.27082 0.33128 0.05563 28 13 H 1S 0.04570 -0.42628 0.37408 0.05625 29 14 C 1S -0.04484 -0.10766 -0.35938 0.06514 30 1PX -0.00360 0.16391 -0.05132 -0.01034 31 1PY 0.03324 -0.00591 0.27319 -0.01643 32 1PZ 0.00743 0.45134 0.04743 0.00116 33 15 H 1S 0.04547 0.42645 0.37436 -0.05699 34 16 H 1S 0.04067 -0.27117 0.33160 -0.05636 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.03108 0.98529 3 1PY -0.03062 0.00332 1.08809 4 1PZ 0.03543 0.02453 0.04783 1.07121 5 2 H 1S 0.55217 0.24808 0.30542 0.70773 0.85078 6 3 H 1S 0.55287 0.06969 -0.80697 -0.10580 -0.00634 7 4 C 1S 0.29855 -0.33301 0.25747 -0.27031 0.00167 8 1PX 0.36314 0.19897 0.34319 -0.51587 -0.02991 9 1PY -0.24031 0.30566 -0.06910 0.18275 0.00619 10 1PZ 0.25175 -0.62713 0.13014 0.07699 0.00069 11 5 H 1S -0.01270 0.01417 -0.00708 0.02011 0.07759 12 6 C 1S -0.00276 0.00236 -0.01312 -0.00891 -0.01653 13 1PX 0.00712 0.00217 0.01882 0.01479 0.03890 14 1PY 0.00746 -0.02560 0.01556 -0.00075 0.01693 15 1PZ -0.01580 0.02081 -0.00122 -0.01491 -0.03440 16 7 H 1S 0.03982 -0.05901 0.02691 -0.01999 0.00759 17 8 C 1S -0.03375 -0.04153 -0.02931 0.01852 0.00452 18 1PX -0.04125 -0.22929 -0.07127 0.12779 0.00079 19 1PY 0.02961 0.07323 0.02696 -0.04507 -0.01640 20 1PZ 0.01849 0.12809 0.04410 -0.11507 0.00242 21 9 H 1S 0.00452 0.00093 0.01641 0.00242 0.04883 22 10 H 1S 0.01343 0.01327 0.00991 -0.00218 0.00060 23 11 C 1S -0.00427 0.00867 -0.00412 -0.01254 -0.00851 24 1PX 0.03244 0.00884 0.00743 0.01810 0.05379 25 1PY -0.00104 0.02250 0.01006 -0.01463 -0.00755 26 1PZ -0.01397 -0.00305 -0.00282 -0.00979 -0.01924 27 12 H 1S 0.00898 0.03449 0.01406 -0.02082 0.00584 28 13 H 1S 0.00881 0.03344 0.01328 -0.01841 0.00253 29 14 C 1S 0.01369 0.10910 0.04782 -0.06666 0.00532 30 1PX -0.13454 -0.40068 -0.14768 0.22214 -0.02227 31 1PY -0.01891 -0.08433 -0.01647 0.04907 0.00142 32 1PZ 0.04796 0.17386 0.05727 -0.09421 0.01238 33 15 H 1S 0.00667 0.01391 0.00266 -0.01080 0.00103 34 16 H 1S -0.00044 0.02489 0.00030 -0.01252 0.00613 6 7 8 9 10 6 3 H 1S 0.86533 7 4 C 1S -0.01343 1.10056 8 1PX -0.01601 -0.05289 1.00972 9 1PY 0.00257 -0.02877 0.02686 0.99285 10 1PZ -0.00267 -0.03462 0.00537 0.02302 1.05065 11 5 H 1S -0.01991 0.56719 -0.42703 -0.37831 -0.56417 12 6 C 1S 0.04892 0.28490 -0.01468 0.48762 0.03096 13 1PX -0.00337 -0.01849 0.36978 -0.01755 -0.24251 14 1PY -0.06704 -0.48750 0.00963 -0.64803 -0.01569 15 1PZ 0.00972 0.03082 -0.24237 0.01735 0.31148 16 7 H 1S -0.01274 -0.01954 0.00759 -0.01997 -0.01001 17 8 C 1S 0.01342 -0.00276 0.00706 -0.00750 -0.01580 18 1PX 0.01318 0.00246 0.00225 0.02571 0.02078 19 1PY -0.01000 0.01310 -0.01870 0.01549 0.00105 20 1PZ -0.00218 -0.00890 0.01474 0.00063 -0.01486 21 9 H 1S 0.00059 -0.01652 0.03875 -0.01723 -0.03439 22 10 H 1S 0.00219 0.04892 -0.00280 0.06706 0.00970 23 11 C 1S 0.00903 -0.00625 -0.03935 -0.00564 0.02948 24 1PX 0.00533 0.01330 0.21601 0.02235 -0.17234 25 1PY -0.01367 -0.00017 -0.03017 -0.00576 0.02529 26 1PZ -0.00212 -0.00548 -0.08625 -0.01076 0.06734 27 12 H 1S -0.00198 0.00203 0.00866 0.00208 -0.00719 28 13 H 1S -0.00233 0.00161 0.00247 -0.00099 -0.00104 29 14 C 1S -0.00498 -0.00181 -0.02102 -0.00421 0.02366 30 1PX 0.00260 0.00221 -0.00760 0.00055 0.01313 31 1PY -0.00106 0.00067 0.02393 0.00590 -0.02100 32 1PZ -0.00026 0.00571 -0.00274 -0.00783 0.00324 33 15 H 1S 0.00619 0.00072 -0.02825 -0.00418 0.02079 34 16 H 1S 0.00681 0.00800 -0.03162 -0.00782 0.03349 11 12 13 14 15 11 5 H 1S 0.86251 12 6 C 1S -0.01954 1.10057 13 1PX 0.00773 -0.05267 1.00940 14 1PY 0.01992 0.02920 -0.02700 0.99331 15 1PZ -0.01000 -0.03460 0.00509 -0.02306 1.05075 16 7 H 1S -0.01510 0.56721 -0.42400 0.38180 -0.56409 17 8 C 1S 0.03982 0.29852 0.36506 0.23736 0.25175 18 1PX -0.05922 -0.33502 0.19380 -0.30757 -0.62815 19 1PY -0.02644 -0.25475 -0.34507 -0.06391 -0.12528 20 1PZ -0.02002 -0.27040 -0.51728 -0.17877 0.07672 21 9 H 1S 0.00759 0.00167 -0.02996 -0.00595 0.00069 22 10 H 1S -0.01274 -0.01343 -0.01606 -0.00246 -0.00266 23 11 C 1S 0.00346 -0.00181 -0.02100 0.00437 0.02367 24 1PX -0.00329 0.00221 -0.00778 -0.00043 0.01331 25 1PY 0.00008 -0.00068 -0.02383 0.00608 0.02091 26 1PZ 0.00161 0.00572 -0.00273 0.00785 0.00327 27 12 H 1S 0.00248 0.00802 -0.03162 0.00808 0.03357 28 13 H 1S 0.00308 0.00071 -0.02821 0.00439 0.02078 29 14 C 1S 0.00421 -0.00625 -0.03933 0.00594 0.02950 30 1PX -0.02532 0.01330 0.21636 -0.02408 -0.17278 31 1PY -0.00133 0.00007 0.02847 -0.00580 -0.02397 32 1PZ 0.00859 -0.00547 -0.08624 0.01142 0.06741 33 15 H 1S 0.00669 0.00161 0.00248 0.00097 -0.00104 34 16 H 1S 0.00015 0.00203 0.00864 -0.00215 -0.00719 16 17 18 19 20 16 7 H 1S 0.86249 17 8 C 1S -0.01270 1.12397 18 1PX 0.01421 0.03129 0.98508 19 1PY 0.00696 0.03036 -0.00253 1.08816 20 1PZ 0.02011 0.03546 0.02424 -0.04802 1.07110 21 9 H 1S 0.07758 0.55215 0.24544 -0.30757 0.70774 22 10 H 1S -0.01991 0.55286 0.07590 0.80647 -0.10546 23 11 C 1S 0.00421 0.01378 0.10892 -0.04870 -0.06675 24 1PX -0.02530 -0.13455 -0.39896 0.15050 0.22184 25 1PY 0.00152 0.01996 0.08727 -0.01822 -0.05077 26 1PZ 0.00861 0.04809 0.17364 -0.05864 -0.09425 27 12 H 1S 0.00015 -0.00043 0.02493 -0.00050 -0.01253 28 13 H 1S 0.00670 0.00665 0.01384 -0.00277 -0.01076 29 14 C 1S 0.00346 -0.00427 0.00870 0.00405 -0.01255 30 1PX -0.00330 0.03245 0.00849 -0.00732 0.01823 31 1PY -0.00006 0.00080 -0.02249 0.01030 0.01448 32 1PZ 0.00160 -0.01398 -0.00301 0.00280 -0.00978 33 15 H 1S 0.00308 0.00883 0.03337 -0.01355 -0.01841 34 16 H 1S 0.00247 0.00896 0.03431 -0.01429 -0.02079 21 22 23 24 25 21 9 H 1S 0.85081 22 10 H 1S -0.00635 0.86535 23 11 C 1S 0.00530 -0.00497 1.11899 24 1PX -0.02220 0.00253 0.01132 1.02292 25 1PY -0.00128 0.00106 0.05833 0.00964 1.02269 26 1PZ 0.01232 -0.00024 -0.00608 0.03899 -0.00828 27 12 H 1S 0.00606 0.00681 0.55472 0.38536 0.39729 28 13 H 1S 0.00108 0.00617 0.55442 -0.14276 0.39690 29 14 C 1S -0.00852 0.00903 0.30558 -0.07574 -0.49405 30 1PX 0.05388 0.00554 -0.07223 0.66171 -0.05664 31 1PY 0.00713 0.01366 0.49459 0.04696 -0.64639 32 1PZ -0.01922 -0.00216 0.03022 -0.22448 0.02103 33 15 H 1S 0.00253 -0.00233 -0.00745 0.01688 0.01196 34 16 H 1S 0.00585 -0.00196 -0.00971 0.01903 0.01494 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.59507 0.86254 28 13 H 1S -0.69525 -0.01058 0.85615 29 14 C 1S 0.03034 -0.00971 -0.00744 1.11901 30 1PX -0.22474 0.01900 0.01681 0.01090 1.02277 31 1PY -0.01911 -0.01507 -0.01208 -0.05842 -0.00966 32 1PZ 0.19343 -0.01897 0.00265 -0.00606 0.03903 33 15 H 1S 0.00264 0.07691 -0.02617 0.55445 -0.14564 34 16 H 1S -0.01895 -0.02606 0.07693 0.55474 0.38214 31 32 33 34 31 1PY 1.02282 32 1PZ 0.00803 1.11573 33 15 H 1S -0.39609 -0.69509 0.85614 34 16 H 1S -0.39993 0.59537 -0.01059 0.86256 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98529 3 1PY 0.00000 0.00000 1.08809 4 1PZ 0.00000 0.00000 0.00000 1.07121 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85078 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86533 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00972 9 1PY 0.00000 0.00000 0.00000 0.99285 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05065 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86251 12 6 C 1S 0.00000 1.10057 13 1PX 0.00000 0.00000 1.00940 14 1PY 0.00000 0.00000 0.00000 0.99331 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05075 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86249 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98508 19 1PY 0.00000 0.00000 0.00000 1.08816 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07110 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 0.85081 22 10 H 1S 0.00000 0.86535 23 11 C 1S 0.00000 0.00000 1.11899 24 1PX 0.00000 0.00000 0.00000 1.02292 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02269 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.00000 0.86254 28 13 H 1S 0.00000 0.00000 0.85615 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02277 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 1.02282 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86256 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98529 3 1PY 1.08809 4 1PZ 1.07121 5 2 H 1S 0.85078 6 3 H 1S 0.86533 7 4 C 1S 1.10056 8 1PX 1.00972 9 1PY 0.99285 10 1PZ 1.05065 11 5 H 1S 0.86251 12 6 C 1S 1.10057 13 1PX 1.00940 14 1PY 0.99331 15 1PZ 1.05075 16 7 H 1S 0.86249 17 8 C 1S 1.12397 18 1PX 0.98508 19 1PY 1.08816 20 1PZ 1.07110 21 9 H 1S 0.85081 22 10 H 1S 0.86535 23 11 C 1S 1.11899 24 1PX 1.02292 25 1PY 1.02269 26 1PZ 1.11572 27 12 H 1S 0.86254 28 13 H 1S 0.85615 29 14 C 1S 1.11901 30 1PX 1.02277 31 1PY 1.02282 32 1PZ 1.11573 33 15 H 1S 0.85614 34 16 H 1S 0.86256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268563 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850782 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865329 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153784 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862507 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154025 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862488 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268313 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850808 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865351 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280327 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862542 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856154 0.000000 0.000000 0.000000 14 C 0.000000 4.280327 0.000000 0.000000 15 H 0.000000 0.000000 0.856142 0.000000 16 H 0.000000 0.000000 0.000000 0.862556 Mulliken charges: 1 1 C -0.268563 2 H 0.149218 3 H 0.134671 4 C -0.153784 5 H 0.137493 6 C -0.154025 7 H 0.137512 8 C -0.268313 9 H 0.149192 10 H 0.134649 11 C -0.280327 12 H 0.137458 13 H 0.143846 14 C -0.280327 15 H 0.143858 16 H 0.137444 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015325 4 C -0.016291 6 C -0.016513 8 C 0.015528 11 C 0.000976 14 C 0.000975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0014 Z= 0.1478 Tot= 0.5519 N-N= 1.440471039968D+02 E-N=-2.461441501801D+02 KE=-2.102709180236D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057662 -1.075208 2 O -0.952676 -0.971440 3 O -0.926220 -0.941263 4 O -0.805961 -0.818322 5 O -0.751847 -0.777572 6 O -0.656490 -0.680199 7 O -0.619263 -0.613090 8 O -0.588256 -0.586486 9 O -0.530472 -0.499585 10 O -0.512346 -0.489809 11 O -0.501747 -0.505153 12 O -0.462297 -0.453828 13 O -0.461046 -0.480584 14 O -0.440216 -0.447708 15 O -0.429245 -0.457706 16 O -0.327554 -0.360862 17 O -0.325327 -0.354730 18 V 0.017325 -0.260068 19 V 0.030666 -0.254564 20 V 0.098264 -0.218326 21 V 0.184947 -0.168042 22 V 0.193660 -0.188138 23 V 0.209701 -0.151705 24 V 0.210095 -0.237066 25 V 0.216295 -0.211590 26 V 0.218230 -0.178880 27 V 0.224918 -0.243713 28 V 0.229013 -0.244549 29 V 0.234958 -0.245851 30 V 0.238252 -0.189016 31 V 0.239730 -0.207080 32 V 0.244454 -0.201749 33 V 0.244616 -0.228606 34 V 0.249277 -0.209636 Total kinetic energy from orbitals=-2.102709180236D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RPM6|ZDO|C6H10|ZM714|30-Jan-2017|0| |# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||TS||0,1|C,-0.6036908768,-1.3362731109,0.4950443528|H ,-0.2497529449,-1.0231297551,1.4723157189|H,-0.6543339123,-2.410979852 ,0.3810765842|C,-1.353083268,-0.5012968046,-0.3079920996|H,-2.00019731 8,-0.9191954771,-1.0787040458|C,-1.1360071501,0.8929915359,-0.29917673 71|H,-1.6238867791,1.4973294203,-1.0634528089|C,-0.1697511925,1.450605 8713,0.5127446925|H,0.0699462105,1.0326707411,1.4855558217|H,0.1088747 29,2.4912108762,0.4123331299|C,1.5452699426,0.4611573113,-0.228861434| H,2.1403202095,0.9268164173,0.546740306|H,1.4826181145,1.035290711,-1. 1454216928|C,1.3330444942,-0.9041623729,-0.2371003402|H,1.1007704482,- 1.4213543319,-1.160221183|H,1.7567702932,-1.53749018,0.5321577355||Ver sion=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=8.057e-009|RMSF=9.72 8e-006|Dipole=0.2058404,-0.0321509,0.0611725|PG=C01 [X(C6H10)]||@ IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 30 17:21:45 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zm714\Yr 3\Spring Labs\Transition States\Exercise 1\TS\Pre TS molecular arrarngement.chk" -- TS -- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6036908768,-1.3362731109,0.4950443528 H,0,-0.2497529449,-1.0231297551,1.4723157189 H,0,-0.6543339123,-2.410979852,0.3810765842 C,0,-1.353083268,-0.5012968046,-0.3079920996 H,0,-2.000197318,-0.9191954771,-1.0787040458 C,0,-1.1360071501,0.8929915359,-0.2991767371 H,0,-1.6238867791,1.4973294203,-1.0634528089 C,0,-0.1697511925,1.4506058713,0.5127446925 H,0,0.0699462105,1.0326707411,1.4855558217 H,0,0.108874729,2.4912108762,0.4123331299 C,0,1.5452699426,0.4611573113,-0.228861434 H,0,2.1403202095,0.9268164173,0.546740306 H,0,1.4826181145,1.035290711,-1.1454216928 C,0,1.3330444942,-0.9041623729,-0.2371003402 H,0,1.1007704482,-1.4213543319,-1.160221183 H,0,1.7567702932,-1.53749018,0.5321577355 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3797 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1151 calculate D2E/DX2 analytically ! ! R5 R(2,14) 2.3327 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.1143 calculate D2E/DX2 analytically ! ! R13 R(9,11) 2.3329 calculate D2E/DX2 analytically ! ! R14 R(9,12) 2.2757 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3817 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3683 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.769 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.9579 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 102.0833 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 99.9179 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.1405 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 120.7152 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 118.3404 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 118.3423 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 120.7117 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 120.1414 calculate D2E/DX2 analytically ! ! A12 A(6,8,9) 121.7595 calculate D2E/DX2 analytically ! ! A13 A(6,8,10) 120.9593 calculate D2E/DX2 analytically ! ! A14 A(6,8,11) 99.9344 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 113.365 calculate D2E/DX2 analytically ! ! A16 A(10,8,11) 102.0437 calculate D2E/DX2 analytically ! ! A17 A(8,9,12) 81.3212 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 89.6143 calculate D2E/DX2 analytically ! ! A19 A(8,11,13) 90.1051 calculate D2E/DX2 analytically ! ! A20 A(8,11,14) 109.8721 calculate D2E/DX2 analytically ! ! A21 A(9,11,13) 117.0871 calculate D2E/DX2 analytically ! ! A22 A(9,11,14) 98.5874 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1974 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.9047 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.6464 calculate D2E/DX2 analytically ! ! A26 A(1,14,11) 109.904 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 90.063 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 89.5939 calculate D2E/DX2 analytically ! ! A29 A(2,14,11) 98.6409 calculate D2E/DX2 analytically ! ! A30 A(2,14,15) 117.0397 calculate D2E/DX2 analytically ! ! A31 A(2,14,16) 73.4458 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.6473 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.9051 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2079 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -156.9707 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 33.4671 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.6911 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -170.2533 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 109.9612 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -59.601 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,11) 176.8929 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,15) 54.0366 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,16) -60.1715 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,11) 52.0397 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) -70.8166 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) 174.9753 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) 169.7413 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) -0.0012 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) -0.0049 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) -169.7473 calculate D2E/DX2 analytically ! ! D17 D(4,6,8,9) -33.4901 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,10) 170.2643 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,11) 59.6487 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,9) 156.9514 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,10) 0.7058 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,11) -109.9098 calculate D2E/DX2 analytically ! ! D23 D(6,8,9,12) 122.7718 calculate D2E/DX2 analytically ! ! D24 D(10,8,9,12) -79.332 calculate D2E/DX2 analytically ! ! D25 D(6,8,11,12) -175.0369 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,13) 70.7658 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,14) -52.1002 calculate D2E/DX2 analytically ! ! D28 D(10,8,11,12) 60.1165 calculate D2E/DX2 analytically ! ! D29 D(10,8,11,13) -54.0808 calculate D2E/DX2 analytically ! ! D30 D(10,8,11,14) -176.9469 calculate D2E/DX2 analytically ! ! D31 D(8,9,11,12) 123.3318 calculate D2E/DX2 analytically ! ! D32 D(8,11,14,1) 0.0315 calculate D2E/DX2 analytically ! ! D33 D(8,11,14,2) -26.1478 calculate D2E/DX2 analytically ! ! D34 D(8,11,14,15) 102.4994 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,16) -101.9711 calculate D2E/DX2 analytically ! ! D36 D(9,11,14,1) 26.1959 calculate D2E/DX2 analytically ! ! D37 D(9,11,14,2) 0.0165 calculate D2E/DX2 analytically ! ! D38 D(9,11,14,15) 128.6638 calculate D2E/DX2 analytically ! ! D39 D(9,11,14,16) -75.8067 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,1) 102.0377 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,2) 75.8584 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -155.4944 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.0351 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,1) -102.4673 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,2) -128.6467 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.0006 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 155.5301 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603691 -1.336273 0.495044 2 1 0 -0.249753 -1.023130 1.472316 3 1 0 -0.654334 -2.410980 0.381077 4 6 0 -1.353083 -0.501297 -0.307992 5 1 0 -2.000197 -0.919195 -1.078704 6 6 0 -1.136007 0.892992 -0.299177 7 1 0 -1.623887 1.497329 -1.063453 8 6 0 -0.169751 1.450606 0.512745 9 1 0 0.069946 1.032671 1.485556 10 1 0 0.108875 2.491211 0.412333 11 6 0 1.545270 0.461157 -0.228861 12 1 0 2.140320 0.926816 0.546740 13 1 0 1.482618 1.035291 -1.145422 14 6 0 1.333044 -0.904162 -0.237100 15 1 0 1.100770 -1.421354 -1.160221 16 1 0 1.756770 -1.537490 0.532158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085537 0.000000 3 H 1.081919 1.811247 0.000000 4 C 1.379725 2.158505 2.147081 0.000000 5 H 2.144963 3.095571 2.483491 1.089676 0.000000 6 C 2.425648 2.755930 3.407489 1.411113 2.153720 7 H 3.391020 3.830285 4.278035 2.153732 2.445697 8 C 2.820516 2.654533 3.894098 2.425656 3.391047 9 H 2.654580 2.080552 3.688250 2.755882 3.830236 10 H 3.894127 3.688193 4.961344 3.407535 4.278113 11 C 2.893584 2.884306 3.668713 3.055001 3.898454 12 H 3.557224 3.220470 4.356423 3.869618 4.815985 13 H 3.559232 3.753765 4.332845 3.332205 3.994305 14 C 2.115112 2.332703 2.569497 2.717096 3.437881 15 H 2.377463 2.985422 2.536799 2.755757 3.142421 16 H 2.369313 2.274775 2.568897 3.383894 4.134244 6 7 8 9 10 6 C 0.000000 7 H 1.089665 0.000000 8 C 1.379783 2.145016 0.000000 9 H 2.158496 3.095549 1.085581 0.000000 10 H 2.147157 2.483588 1.081931 1.811260 0.000000 11 C 2.716739 3.437114 2.114305 2.332903 2.568166 12 H 3.383939 4.133698 2.368954 2.275748 2.567521 13 H 2.755645 3.141747 2.377462 2.986250 2.536429 14 C 3.054477 3.897879 2.892334 2.883450 3.667276 15 H 3.331782 3.993975 3.558257 3.752995 4.331853 16 H 3.868659 4.815075 3.555359 3.218706 4.354348 11 12 13 14 15 11 C 0.000000 12 H 1.082812 0.000000 13 H 1.083345 1.818722 0.000000 14 C 1.381740 2.149089 2.146834 0.000000 15 H 2.146826 3.083551 2.486188 1.083324 0.000000 16 H 2.149064 2.494019 3.083607 1.082777 1.818782 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385172 -1.409158 0.509481 2 1 0 -0.068025 -1.040551 1.480016 3 1 0 -0.275644 -2.479976 0.400402 4 6 0 -1.262984 -0.700899 -0.285161 5 1 0 -1.851230 -1.215787 -1.044272 6 6 0 -1.257465 0.710204 -0.284989 7 1 0 -1.841582 1.229891 -1.044002 8 6 0 -0.374087 1.411337 0.509905 9 1 0 -0.060246 1.039986 1.480518 10 1 0 -0.256245 2.481330 0.401270 11 6 0 1.458989 0.685797 -0.254103 12 1 0 1.988671 1.240127 0.510512 13 1 0 1.297553 1.238469 -1.171779 14 6 0 1.453927 -0.695933 -0.253884 15 1 0 1.288458 -1.247702 -1.171360 16 1 0 1.979046 -1.253873 0.511204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991865 3.8662062 2.4556500 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.727870163311 -2.662921801644 0.962780020149 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.128547928633 -1.966357217254 2.796824259000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -0.520892255792 -4.686476373139 0.756649756836 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.386694717239 -1.324506431259 -0.538877130919 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.498318084696 -2.297505185013 -1.973388757812 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 -2.376263897988 1.342090146260 -0.538551635164 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 H7 Shell 7 S 6 bf 16 - 16 -3.480085730600 2.324156738650 -1.972878409574 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -0.706922314222 2.667040070829 0.963580934906 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.113848111766 1.965289538991 2.797772723542 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 -0.484232149184 4.689033991965 0.758290551524 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 2.757090190526 1.295968874030 -0.480185294750 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 3.758044207513 2.343500512578 0.964728275211 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 2.452020397100 2.340367584453 -2.214341582515 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 2.747523115169 -1.315123707338 -0.479770743316 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 2.434832126334 -2.357815631091 -2.213548964997 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 3.739854252111 -2.369476865417 0.966035243345 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 144.0471039968 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: "\\icnas4.cc.ic.ac.uk\zm714\Yr 3\Spring Labs\Transition States\Exercise 1\TS\Pre TS molecular arrarngement.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) = 0.112860217997 A.U. after 2 cycles NFock= 1 Conv=0.47D-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=3.91D+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=2.48D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.74D-07 Max=2.83D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=6.57D-08 Max=8.01D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.64D-08 Max=1.61D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.57D-09 Max=1.26D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95268 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44022 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95268 -0.92622 -0.80596 -0.75185 1 1 C 1S 0.34930 -0.08991 -0.47050 0.36869 0.04131 2 1PX -0.04110 0.11770 0.05594 0.05816 -0.16469 3 1PY 0.09864 -0.04027 0.01091 -0.08519 0.02362 4 1PZ -0.05782 0.03556 0.05753 0.12100 -0.05078 5 2 H 1S 0.16152 -0.00796 -0.17526 0.23629 -0.03409 6 3 H 1S 0.12142 -0.01658 -0.22678 0.21652 -0.00729 7 4 C 1S 0.42075 -0.30436 -0.28752 -0.26960 0.18322 8 1PX 0.08944 0.01546 -0.08234 0.14910 -0.01654 9 1PY 0.06816 -0.06925 0.20507 -0.20458 -0.12112 10 1PZ 0.05900 -0.01170 -0.06467 0.17735 0.00862 11 5 H 1S 0.13871 -0.12378 -0.13505 -0.18305 0.11917 12 6 C 1S 0.42078 -0.30368 0.28816 -0.26965 -0.18317 13 1PX 0.08893 0.01622 0.08388 0.15068 0.01551 14 1PY -0.06885 0.06961 0.20424 0.20332 -0.12116 15 1PZ 0.05899 -0.01154 0.06473 0.17740 -0.00879 16 7 H 1S 0.13872 -0.12347 0.13533 -0.18307 -0.11905 17 8 C 1S 0.34942 -0.08874 0.47066 0.36866 -0.04134 18 1PX -0.04184 0.11797 -0.05613 0.05880 0.16488 19 1PY -0.09828 0.03937 0.01133 0.08471 0.02253 20 1PZ -0.05787 0.03539 -0.05760 0.12105 0.05060 21 9 H 1S 0.16155 -0.00755 0.17523 0.23628 0.03385 22 10 H 1S 0.12148 -0.01601 0.22682 0.21651 0.00743 23 11 C 1S 0.27707 0.50632 0.11871 -0.12795 0.40900 24 1PX -0.04617 0.04430 -0.03261 -0.05709 0.03802 25 1PY -0.06268 -0.14408 0.08547 0.08340 0.27831 26 1PZ 0.01258 -0.00507 0.01096 0.06222 -0.00326 27 12 H 1S 0.11322 0.21077 0.07906 -0.01900 0.28971 28 13 H 1S 0.11892 0.19673 0.08180 -0.05941 0.27196 29 14 C 1S 0.27702 0.50603 -0.11999 -0.12806 -0.40899 30 1PX -0.04568 0.04541 0.03303 -0.05767 -0.03590 31 1PY 0.06304 0.14395 0.08486 -0.08289 0.27856 32 1PZ 0.01254 -0.00513 -0.01090 0.06220 0.00311 33 15 H 1S 0.11891 0.19654 -0.08232 -0.05945 -0.27194 34 16 H 1S 0.11321 0.21058 -0.07960 -0.01905 -0.28971 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51235 1 1 C 1S 0.23984 0.06002 -0.00918 -0.00422 0.02866 2 1PX 0.14945 -0.01685 0.08277 0.24071 0.00978 3 1PY -0.11991 -0.34609 -0.09907 -0.04899 -0.05058 4 1PZ 0.25291 -0.15551 0.15885 0.30683 0.14753 5 2 H 1S 0.24387 -0.14813 0.10470 0.23691 0.10475 6 3 H 1S 0.18751 0.26307 0.05772 0.03514 0.03495 7 4 C 1S -0.28059 0.00143 0.02499 -0.01983 -0.01998 8 1PX 0.07112 -0.13141 -0.20746 -0.18535 -0.14091 9 1PY 0.16624 -0.29672 0.03890 0.28683 -0.05470 10 1PZ 0.11736 -0.23173 -0.13228 -0.16001 -0.07139 11 5 H 1S -0.25955 0.24399 0.13823 0.04723 0.10256 12 6 C 1S 0.28061 0.00131 0.02512 -0.01995 -0.01958 13 1PX -0.06980 -0.12905 -0.20783 -0.18761 -0.13970 14 1PY 0.16701 0.29774 -0.03717 -0.28538 0.05579 15 1PZ -0.11746 -0.23156 -0.13240 -0.16009 -0.07034 16 7 H 1S 0.25967 0.24385 0.13838 0.04715 0.10193 17 8 C 1S -0.23977 0.06020 -0.00931 -0.00421 0.02890 18 1PX -0.15033 -0.01414 0.08352 0.24102 0.00977 19 1PY -0.11844 0.34636 0.09837 0.04734 0.04754 20 1PZ -0.25314 -0.15522 0.15877 0.30680 0.14828 21 9 H 1S -0.24399 -0.14798 0.10455 0.23678 0.10591 22 10 H 1S -0.18732 0.26321 0.05768 0.03539 0.03285 23 11 C 1S 0.14381 0.01017 -0.00302 -0.02074 0.02215 24 1PX 0.03218 0.00592 0.20034 -0.10906 -0.11781 25 1PY 0.09360 0.09556 0.04405 0.19124 -0.56091 26 1PZ -0.04993 -0.13624 0.42615 -0.22209 -0.02969 27 12 H 1S 0.07760 -0.02126 0.28216 -0.07451 -0.25512 28 13 H 1S 0.12488 0.11898 -0.24204 0.19878 -0.17010 29 14 C 1S -0.14379 0.01052 -0.00306 -0.02077 0.02199 30 1PX -0.03150 0.00533 0.19993 -0.11049 -0.11363 31 1PY 0.09373 -0.09586 -0.04535 -0.19049 0.56179 32 1PZ 0.04951 -0.13632 0.42624 -0.22207 -0.03013 33 15 H 1S -0.12461 0.11928 -0.24210 0.19878 -0.17000 34 16 H 1S -0.07770 -0.02108 0.28217 -0.07456 -0.25529 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44022 -0.42924 1 1 C 1S 0.05080 0.00660 -0.05275 0.00571 -0.01049 2 1PX -0.08562 0.31349 0.11151 -0.07531 0.10621 3 1PY 0.48492 -0.04753 0.01145 -0.32947 0.05675 4 1PZ 0.11804 -0.22396 0.29644 -0.03704 0.23680 5 2 H 1S 0.18692 -0.08968 0.20124 -0.15819 0.18463 6 3 H 1S -0.34730 0.08459 -0.05461 0.26954 -0.06281 7 4 C 1S 0.06361 -0.02259 0.06572 0.04702 0.02025 8 1PX 0.14245 0.28338 -0.25349 -0.04107 -0.14712 9 1PY 0.00319 0.18355 -0.02606 0.38720 0.00559 10 1PZ 0.20115 -0.27771 -0.20468 0.19823 -0.13765 11 5 H 1S -0.12665 -0.05238 0.27319 -0.22219 0.16209 12 6 C 1S -0.06373 -0.02360 -0.06543 0.04691 -0.02031 13 1PX -0.14311 0.28584 0.24889 -0.04362 0.14721 14 1PY 0.00492 -0.18613 -0.02473 -0.38693 0.00517 15 1PZ -0.20152 -0.27466 0.20872 0.19863 0.13738 16 7 H 1S 0.12725 -0.05653 -0.27206 -0.22277 -0.16167 17 8 C 1S -0.05066 0.00744 0.05263 0.00576 0.01051 18 1PX 0.08937 0.31237 -0.11615 -0.07316 -0.10564 19 1PY 0.48444 0.04516 0.01140 0.33034 0.05700 20 1PZ -0.11721 -0.22856 -0.29299 -0.03769 -0.23672 21 9 H 1S -0.18645 -0.09282 -0.19970 -0.15880 -0.18437 22 10 H 1S 0.34740 0.08529 0.05302 0.26984 0.06229 23 11 C 1S -0.02229 -0.01002 0.00118 0.00352 0.00032 24 1PX -0.00071 -0.30441 -0.11700 0.16809 0.15842 25 1PY -0.00521 -0.03299 0.00251 -0.10930 0.00045 26 1PZ -0.04548 0.18752 -0.27117 -0.04907 0.37587 27 12 H 1S -0.03572 -0.02661 -0.20522 -0.00872 0.28239 28 13 H 1S 0.02392 -0.09023 0.20045 -0.03147 -0.27950 29 14 C 1S 0.02242 -0.01004 -0.00102 0.00362 -0.00034 30 1PX -0.00017 -0.30217 0.12119 0.16877 -0.15851 31 1PY -0.00184 0.03528 0.00115 0.10802 0.00150 32 1PZ 0.04543 0.19139 0.26844 -0.04939 -0.37580 33 15 H 1S -0.02501 -0.09310 -0.19908 -0.03119 0.27943 34 16 H 1S 0.03421 -0.02342 0.20558 -0.00895 -0.28241 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S 0.05860 0.04299 0.08132 -0.01796 0.04920 2 1PX 0.46947 0.02375 0.48035 0.03175 0.34815 3 1PY 0.15923 0.03421 0.14293 -0.00610 0.09683 4 1PZ -0.26335 0.04910 -0.28364 -0.02246 -0.17981 5 2 H 1S 0.00906 0.09686 -0.01179 -0.07279 -0.01733 6 3 H 1S -0.04152 -0.00776 -0.00709 -0.00180 0.02125 7 4 C 1S 0.00032 -0.00636 0.00421 0.01678 0.05368 8 1PX 0.21522 0.33653 -0.22812 -0.34436 -0.30365 9 1PY 0.03499 0.01967 -0.04645 -0.00812 -0.00172 10 1PZ -0.26151 -0.29020 0.20824 0.29317 0.29849 11 5 H 1S 0.05391 0.00534 0.03358 -0.01086 -0.00102 12 6 C 1S -0.00065 -0.00638 0.00429 -0.01677 -0.05369 13 1PX -0.19779 0.34683 -0.22966 0.34290 0.30370 14 1PY 0.03549 -0.02404 0.04826 -0.01045 -0.00405 15 1PZ 0.24660 -0.30291 0.20982 -0.29186 -0.29857 16 7 H 1S -0.05355 0.00796 0.03353 0.01110 0.00098 17 8 C 1S -0.05643 0.04592 0.08127 0.01846 -0.04932 18 1PX -0.46625 0.04664 0.47925 -0.02872 -0.34779 19 1PY 0.16083 -0.04235 -0.14648 -0.00676 0.09961 20 1PZ 0.26525 0.03590 -0.28362 0.02058 0.18000 21 9 H 1S -0.00419 0.09719 -0.01227 0.07272 0.01735 22 10 H 1S 0.04111 -0.00967 -0.00709 0.00190 -0.02133 23 11 C 1S 0.02369 -0.07576 -0.04511 -0.07031 0.05856 24 1PX 0.22979 0.47129 0.21226 0.48751 -0.34842 25 1PY 0.01924 -0.10232 -0.04276 -0.07228 0.05765 26 1PZ -0.11342 -0.18301 -0.09018 -0.19723 0.14653 27 12 H 1S 0.05198 -0.01142 -0.04874 0.04296 0.00080 28 13 H 1S 0.07500 -0.02531 -0.04283 0.03114 -0.00193 29 14 C 1S -0.02739 -0.07445 -0.04561 0.06993 -0.05842 30 1PX -0.20606 0.48307 0.21600 -0.48684 0.34858 31 1PY 0.02606 0.09760 0.04154 -0.06832 0.05500 32 1PZ 0.10428 -0.18828 -0.09147 0.19660 -0.14629 33 15 H 1S -0.07625 -0.02167 -0.04264 -0.03143 0.00200 34 16 H 1S -0.05243 -0.00876 -0.04837 -0.04316 -0.00079 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 0.03948 -0.14394 -0.02935 -0.01863 0.14532 2 1PX -0.12905 0.21985 0.00115 0.00904 -0.10780 3 1PY 0.22633 -0.09025 0.00175 -0.04002 0.40438 4 1PZ -0.02685 0.31177 -0.00560 -0.01831 0.07989 5 2 H 1S -0.07524 -0.20581 0.01976 0.03860 -0.28594 6 3 H 1S 0.24691 0.04542 0.02649 -0.02828 0.29826 7 4 C 1S 0.14348 0.07196 -0.00613 0.02414 -0.24196 8 1PX -0.05479 0.29639 -0.00670 0.00113 -0.07169 9 1PY 0.56942 -0.06364 -0.03707 -0.01713 0.15109 10 1PZ -0.04718 0.29515 0.00641 0.00457 -0.06966 11 5 H 1S 0.11085 0.31077 -0.01454 -0.02074 0.16613 12 6 C 1S -0.14338 0.07229 0.00634 0.02406 -0.24200 13 1PX 0.05949 0.29697 0.00653 0.00122 -0.07292 14 1PY 0.56903 0.06087 -0.03697 0.01735 -0.15029 15 1PZ 0.04755 0.29521 -0.00627 0.00461 -0.06978 16 7 H 1S -0.11066 0.31076 0.01448 -0.02080 0.16600 17 8 C 1S -0.03959 -0.14405 0.02907 -0.01874 0.14535 18 1PX 0.13101 0.22055 -0.00099 0.00937 -0.11098 19 1PY 0.22547 0.08825 0.00212 0.03996 -0.40364 20 1PZ 0.02716 0.31205 0.00543 -0.01831 0.07989 21 9 H 1S 0.07514 -0.20601 -0.01933 0.03870 -0.28609 22 10 H 1S -0.24695 0.04573 -0.02669 -0.02821 0.29829 23 11 C 1S -0.01086 0.00308 -0.20517 -0.02448 0.01604 24 1PX 0.00034 -0.01145 0.07011 -0.17250 -0.00047 25 1PY 0.02360 0.00185 0.62720 -0.02210 0.01638 26 1PZ -0.00047 -0.00453 -0.02706 -0.39940 -0.04777 27 12 H 1S -0.00912 0.00540 -0.16461 0.41291 0.02804 28 13 H 1S -0.00328 -0.00743 -0.16754 -0.36550 -0.06336 29 14 C 1S 0.01089 0.00310 0.20511 -0.02534 0.01636 30 1PX -0.00014 -0.01140 -0.06621 -0.17170 -0.00050 31 1PY 0.02357 -0.00187 0.62777 0.02051 -0.01602 32 1PZ 0.00051 -0.00454 0.02509 -0.39928 -0.04767 33 15 H 1S 0.00330 -0.00751 0.16589 -0.36600 -0.06334 34 16 H 1S 0.00903 0.00536 0.16633 0.41189 0.02793 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.21326 0.16652 0.39966 -0.00848 0.18675 2 1PX -0.23191 0.01968 0.04528 0.01066 0.04970 3 1PY 0.03976 0.11584 -0.14244 0.01539 -0.36986 4 1PZ -0.34151 0.15086 0.14481 -0.01135 -0.00738 5 2 H 1S 0.20161 -0.31368 -0.32139 -0.00283 -0.02520 6 3 H 1S -0.14842 0.00172 -0.38407 0.00030 -0.43425 7 4 C 1S -0.35211 -0.34045 -0.00687 -0.07396 0.15194 8 1PX -0.24865 0.13144 -0.05810 0.04263 0.07957 9 1PY 0.03217 -0.05577 0.03316 0.00469 0.28373 10 1PZ -0.17405 0.15573 -0.08037 0.07046 0.10138 11 5 H 1S 0.04796 0.40000 -0.05131 0.11449 0.10950 12 6 C 1S 0.35222 0.34023 -0.00570 0.07362 -0.15085 13 1PX 0.24870 -0.13169 -0.05855 -0.04244 -0.07768 14 1PY 0.03027 -0.05482 -0.03321 0.00480 0.28520 15 1PZ 0.17384 -0.15548 -0.08072 -0.07028 -0.10187 16 7 H 1S -0.04835 -0.39959 -0.05226 -0.11399 -0.11104 17 8 C 1S -0.21336 -0.16729 0.39970 0.00814 -0.18649 18 1PX 0.23209 -0.01890 0.04642 -0.01083 -0.05204 19 1PY 0.03769 0.11584 0.14280 0.01536 -0.36965 20 1PZ 0.34140 -0.15138 0.14483 0.01106 0.00820 21 9 H 1S -0.20143 0.31453 -0.32108 0.00325 0.02420 22 10 H 1S 0.14859 -0.00106 -0.38471 0.00003 0.43426 23 11 C 1S -0.00718 -0.08903 0.09926 0.47091 -0.02670 24 1PX -0.01919 -0.03845 0.02284 0.13194 0.00512 25 1PY 0.00771 0.02389 0.06787 -0.03147 0.04033 26 1PZ 0.00275 -0.01452 -0.01962 0.06232 0.02910 27 12 H 1S 0.00315 0.07171 -0.07831 -0.40784 -0.02331 28 13 H 1S 0.00444 0.03600 -0.10357 -0.25314 0.01874 29 14 C 1S 0.00710 0.08892 0.09915 -0.47063 0.02689 30 1PX 0.01920 0.03857 0.02217 -0.13209 -0.00480 31 1PY 0.00763 0.02369 -0.06797 -0.03074 0.04022 32 1PZ -0.00276 0.01458 -0.01954 -0.06253 -0.02914 33 15 H 1S -0.00436 -0.03587 -0.10349 0.25272 -0.01894 34 16 H 1S -0.00307 -0.07163 -0.07813 0.40769 0.02315 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09271 -0.00113 0.10135 -0.31194 2 1PX -0.12720 0.00456 0.04621 -0.02390 3 1PY -0.14336 -0.02439 0.01106 -0.08956 4 1PZ -0.22890 -0.01038 0.05675 -0.17371 5 2 H 1S 0.17215 0.01590 -0.12797 0.38466 6 3 H 1S -0.19995 -0.02440 -0.06147 0.10432 7 4 C 1S -0.29788 0.01267 0.01739 -0.06270 8 1PX 0.06906 0.01037 -0.03830 0.19827 9 1PY 0.24370 0.02363 -0.01475 0.05123 10 1PZ 0.12829 0.01395 -0.02829 0.26136 11 5 H 1S 0.39641 0.01086 -0.05085 0.28377 12 6 C 1S -0.29855 -0.01264 0.01769 0.06278 13 1PX 0.06708 -0.01017 -0.03875 -0.19772 14 1PY -0.24321 0.02374 0.01513 0.05290 15 1PZ 0.12813 -0.01394 -0.02900 -0.26125 16 7 H 1S 0.39638 -0.01088 -0.05173 -0.28375 17 8 C 1S 0.09211 0.00113 0.10211 0.31140 18 1PX -0.12608 -0.00473 0.04615 0.02300 19 1PY 0.14306 -0.02431 -0.01147 -0.08972 20 1PZ -0.22857 0.01042 0.05704 0.17346 21 9 H 1S 0.17186 -0.01591 -0.12872 -0.38406 22 10 H 1S -0.19838 0.02435 -0.06187 -0.10403 23 11 C 1S -0.04523 0.10775 -0.35904 -0.06440 24 1PX -0.00393 -0.16389 -0.05326 0.01034 25 1PY -0.03312 -0.00478 -0.27269 -0.01594 26 1PZ 0.00749 -0.45104 0.04753 -0.00124 27 12 H 1S 0.04092 0.27082 0.33128 0.05563 28 13 H 1S 0.04570 -0.42628 0.37408 0.05625 29 14 C 1S -0.04484 -0.10766 -0.35938 0.06514 30 1PX -0.00360 0.16391 -0.05132 -0.01034 31 1PY 0.03324 -0.00591 0.27319 -0.01643 32 1PZ 0.00743 0.45134 0.04743 0.00116 33 15 H 1S 0.04547 0.42645 0.37436 -0.05699 34 16 H 1S 0.04067 -0.27117 0.33160 -0.05636 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.03108 0.98529 3 1PY -0.03062 0.00332 1.08809 4 1PZ 0.03543 0.02453 0.04783 1.07121 5 2 H 1S 0.55217 0.24808 0.30542 0.70773 0.85078 6 3 H 1S 0.55287 0.06969 -0.80697 -0.10580 -0.00634 7 4 C 1S 0.29855 -0.33301 0.25747 -0.27031 0.00167 8 1PX 0.36314 0.19897 0.34319 -0.51587 -0.02991 9 1PY -0.24031 0.30566 -0.06910 0.18275 0.00619 10 1PZ 0.25175 -0.62713 0.13014 0.07699 0.00069 11 5 H 1S -0.01270 0.01417 -0.00708 0.02011 0.07759 12 6 C 1S -0.00276 0.00236 -0.01312 -0.00891 -0.01653 13 1PX 0.00712 0.00217 0.01882 0.01479 0.03890 14 1PY 0.00746 -0.02560 0.01556 -0.00075 0.01693 15 1PZ -0.01580 0.02081 -0.00122 -0.01491 -0.03440 16 7 H 1S 0.03982 -0.05901 0.02691 -0.01999 0.00759 17 8 C 1S -0.03375 -0.04153 -0.02931 0.01852 0.00452 18 1PX -0.04125 -0.22929 -0.07127 0.12779 0.00079 19 1PY 0.02961 0.07323 0.02696 -0.04507 -0.01640 20 1PZ 0.01849 0.12809 0.04410 -0.11507 0.00242 21 9 H 1S 0.00452 0.00093 0.01641 0.00242 0.04883 22 10 H 1S 0.01343 0.01327 0.00991 -0.00218 0.00060 23 11 C 1S -0.00427 0.00867 -0.00412 -0.01254 -0.00851 24 1PX 0.03244 0.00884 0.00743 0.01810 0.05379 25 1PY -0.00104 0.02250 0.01006 -0.01463 -0.00755 26 1PZ -0.01397 -0.00305 -0.00282 -0.00979 -0.01924 27 12 H 1S 0.00898 0.03449 0.01406 -0.02082 0.00584 28 13 H 1S 0.00881 0.03344 0.01328 -0.01841 0.00253 29 14 C 1S 0.01369 0.10910 0.04782 -0.06666 0.00532 30 1PX -0.13454 -0.40068 -0.14768 0.22214 -0.02227 31 1PY -0.01891 -0.08433 -0.01647 0.04907 0.00142 32 1PZ 0.04796 0.17386 0.05727 -0.09421 0.01238 33 15 H 1S 0.00667 0.01391 0.00266 -0.01080 0.00103 34 16 H 1S -0.00044 0.02489 0.00030 -0.01252 0.00613 6 7 8 9 10 6 3 H 1S 0.86533 7 4 C 1S -0.01343 1.10056 8 1PX -0.01601 -0.05289 1.00972 9 1PY 0.00257 -0.02877 0.02686 0.99285 10 1PZ -0.00267 -0.03462 0.00537 0.02302 1.05065 11 5 H 1S -0.01991 0.56719 -0.42703 -0.37831 -0.56417 12 6 C 1S 0.04892 0.28490 -0.01468 0.48762 0.03096 13 1PX -0.00337 -0.01849 0.36978 -0.01755 -0.24251 14 1PY -0.06704 -0.48750 0.00963 -0.64803 -0.01569 15 1PZ 0.00972 0.03082 -0.24237 0.01735 0.31148 16 7 H 1S -0.01274 -0.01954 0.00759 -0.01997 -0.01001 17 8 C 1S 0.01342 -0.00276 0.00706 -0.00750 -0.01580 18 1PX 0.01318 0.00246 0.00225 0.02571 0.02078 19 1PY -0.01000 0.01310 -0.01870 0.01549 0.00105 20 1PZ -0.00218 -0.00890 0.01474 0.00063 -0.01486 21 9 H 1S 0.00059 -0.01652 0.03875 -0.01723 -0.03439 22 10 H 1S 0.00219 0.04892 -0.00280 0.06706 0.00970 23 11 C 1S 0.00903 -0.00625 -0.03935 -0.00564 0.02948 24 1PX 0.00533 0.01330 0.21601 0.02235 -0.17234 25 1PY -0.01367 -0.00017 -0.03017 -0.00576 0.02529 26 1PZ -0.00212 -0.00548 -0.08625 -0.01076 0.06734 27 12 H 1S -0.00198 0.00203 0.00866 0.00208 -0.00719 28 13 H 1S -0.00233 0.00161 0.00247 -0.00099 -0.00104 29 14 C 1S -0.00498 -0.00181 -0.02102 -0.00421 0.02366 30 1PX 0.00260 0.00221 -0.00760 0.00055 0.01313 31 1PY -0.00106 0.00067 0.02393 0.00590 -0.02100 32 1PZ -0.00026 0.00571 -0.00274 -0.00783 0.00324 33 15 H 1S 0.00619 0.00072 -0.02825 -0.00418 0.02079 34 16 H 1S 0.00681 0.00800 -0.03162 -0.00782 0.03349 11 12 13 14 15 11 5 H 1S 0.86251 12 6 C 1S -0.01954 1.10057 13 1PX 0.00773 -0.05267 1.00940 14 1PY 0.01992 0.02920 -0.02700 0.99331 15 1PZ -0.01000 -0.03460 0.00509 -0.02306 1.05075 16 7 H 1S -0.01510 0.56721 -0.42400 0.38180 -0.56409 17 8 C 1S 0.03982 0.29852 0.36506 0.23736 0.25175 18 1PX -0.05922 -0.33502 0.19380 -0.30757 -0.62815 19 1PY -0.02644 -0.25475 -0.34507 -0.06391 -0.12528 20 1PZ -0.02002 -0.27040 -0.51728 -0.17877 0.07672 21 9 H 1S 0.00759 0.00167 -0.02996 -0.00595 0.00069 22 10 H 1S -0.01274 -0.01343 -0.01606 -0.00246 -0.00266 23 11 C 1S 0.00346 -0.00181 -0.02100 0.00437 0.02367 24 1PX -0.00329 0.00221 -0.00778 -0.00043 0.01331 25 1PY 0.00008 -0.00068 -0.02383 0.00608 0.02091 26 1PZ 0.00161 0.00572 -0.00273 0.00785 0.00327 27 12 H 1S 0.00248 0.00802 -0.03162 0.00808 0.03357 28 13 H 1S 0.00308 0.00071 -0.02821 0.00439 0.02078 29 14 C 1S 0.00421 -0.00625 -0.03933 0.00594 0.02950 30 1PX -0.02532 0.01330 0.21636 -0.02408 -0.17278 31 1PY -0.00133 0.00007 0.02847 -0.00580 -0.02397 32 1PZ 0.00859 -0.00547 -0.08624 0.01142 0.06741 33 15 H 1S 0.00669 0.00161 0.00248 0.00097 -0.00104 34 16 H 1S 0.00015 0.00203 0.00864 -0.00215 -0.00719 16 17 18 19 20 16 7 H 1S 0.86249 17 8 C 1S -0.01270 1.12397 18 1PX 0.01421 0.03129 0.98508 19 1PY 0.00696 0.03036 -0.00253 1.08816 20 1PZ 0.02011 0.03546 0.02424 -0.04802 1.07110 21 9 H 1S 0.07758 0.55215 0.24544 -0.30757 0.70774 22 10 H 1S -0.01991 0.55286 0.07590 0.80647 -0.10546 23 11 C 1S 0.00421 0.01378 0.10892 -0.04870 -0.06675 24 1PX -0.02530 -0.13455 -0.39896 0.15050 0.22184 25 1PY 0.00152 0.01996 0.08727 -0.01822 -0.05077 26 1PZ 0.00861 0.04809 0.17364 -0.05864 -0.09425 27 12 H 1S 0.00015 -0.00043 0.02493 -0.00050 -0.01253 28 13 H 1S 0.00670 0.00665 0.01384 -0.00277 -0.01076 29 14 C 1S 0.00346 -0.00427 0.00870 0.00405 -0.01255 30 1PX -0.00330 0.03245 0.00849 -0.00732 0.01823 31 1PY -0.00006 0.00080 -0.02249 0.01030 0.01448 32 1PZ 0.00160 -0.01398 -0.00301 0.00280 -0.00978 33 15 H 1S 0.00308 0.00883 0.03337 -0.01355 -0.01841 34 16 H 1S 0.00247 0.00896 0.03431 -0.01429 -0.02079 21 22 23 24 25 21 9 H 1S 0.85081 22 10 H 1S -0.00635 0.86535 23 11 C 1S 0.00530 -0.00497 1.11899 24 1PX -0.02220 0.00253 0.01132 1.02292 25 1PY -0.00128 0.00106 0.05833 0.00964 1.02269 26 1PZ 0.01232 -0.00024 -0.00608 0.03899 -0.00828 27 12 H 1S 0.00606 0.00681 0.55472 0.38536 0.39729 28 13 H 1S 0.00108 0.00617 0.55442 -0.14276 0.39690 29 14 C 1S -0.00852 0.00903 0.30558 -0.07574 -0.49405 30 1PX 0.05388 0.00554 -0.07223 0.66171 -0.05664 31 1PY 0.00713 0.01366 0.49459 0.04696 -0.64639 32 1PZ -0.01922 -0.00216 0.03022 -0.22448 0.02103 33 15 H 1S 0.00253 -0.00233 -0.00745 0.01688 0.01196 34 16 H 1S 0.00585 -0.00196 -0.00971 0.01903 0.01494 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.59507 0.86254 28 13 H 1S -0.69525 -0.01058 0.85615 29 14 C 1S 0.03034 -0.00971 -0.00744 1.11901 30 1PX -0.22474 0.01900 0.01681 0.01090 1.02277 31 1PY -0.01911 -0.01507 -0.01208 -0.05842 -0.00966 32 1PZ 0.19343 -0.01897 0.00265 -0.00606 0.03903 33 15 H 1S 0.00264 0.07691 -0.02617 0.55445 -0.14564 34 16 H 1S -0.01895 -0.02606 0.07693 0.55474 0.38214 31 32 33 34 31 1PY 1.02282 32 1PZ 0.00803 1.11573 33 15 H 1S -0.39609 -0.69509 0.85614 34 16 H 1S -0.39993 0.59537 -0.01059 0.86256 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98529 3 1PY 0.00000 0.00000 1.08809 4 1PZ 0.00000 0.00000 0.00000 1.07121 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85078 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86533 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00972 9 1PY 0.00000 0.00000 0.00000 0.99285 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05065 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86251 12 6 C 1S 0.00000 1.10057 13 1PX 0.00000 0.00000 1.00940 14 1PY 0.00000 0.00000 0.00000 0.99331 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05075 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86249 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98508 19 1PY 0.00000 0.00000 0.00000 1.08816 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07110 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 0.85081 22 10 H 1S 0.00000 0.86535 23 11 C 1S 0.00000 0.00000 1.11899 24 1PX 0.00000 0.00000 0.00000 1.02292 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02269 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.00000 0.86254 28 13 H 1S 0.00000 0.00000 0.85615 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02277 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 1.02282 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86256 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98529 3 1PY 1.08809 4 1PZ 1.07121 5 2 H 1S 0.85078 6 3 H 1S 0.86533 7 4 C 1S 1.10056 8 1PX 1.00972 9 1PY 0.99285 10 1PZ 1.05065 11 5 H 1S 0.86251 12 6 C 1S 1.10057 13 1PX 1.00940 14 1PY 0.99331 15 1PZ 1.05075 16 7 H 1S 0.86249 17 8 C 1S 1.12397 18 1PX 0.98508 19 1PY 1.08816 20 1PZ 1.07110 21 9 H 1S 0.85081 22 10 H 1S 0.86535 23 11 C 1S 1.11899 24 1PX 1.02292 25 1PY 1.02269 26 1PZ 1.11572 27 12 H 1S 0.86254 28 13 H 1S 0.85615 29 14 C 1S 1.11901 30 1PX 1.02277 31 1PY 1.02282 32 1PZ 1.11573 33 15 H 1S 0.85614 34 16 H 1S 0.86256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268563 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850782 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865329 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153784 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862507 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154025 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862488 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268313 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850808 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865351 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280327 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862542 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856154 0.000000 0.000000 0.000000 14 C 0.000000 4.280327 0.000000 0.000000 15 H 0.000000 0.000000 0.856142 0.000000 16 H 0.000000 0.000000 0.000000 0.862556 Mulliken charges: 1 1 C -0.268563 2 H 0.149218 3 H 0.134671 4 C -0.153784 5 H 0.137493 6 C -0.154025 7 H 0.137512 8 C -0.268313 9 H 0.149192 10 H 0.134649 11 C -0.280327 12 H 0.137458 13 H 0.143846 14 C -0.280327 15 H 0.143858 16 H 0.137444 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015325 4 C -0.016291 6 C -0.016513 8 C 0.015528 11 C 0.000976 14 C 0.000975 APT charges: 1 1 C -0.220021 2 H 0.122257 3 H 0.154929 4 C -0.193998 5 H 0.154239 6 C -0.194742 7 H 0.154307 8 C -0.219441 9 H 0.122198 10 H 0.154919 11 C -0.303804 12 H 0.150726 13 H 0.135708 14 C -0.303710 15 H 0.135697 16 H 0.150661 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057165 4 C -0.039760 6 C -0.040435 8 C 0.057675 11 C -0.017371 14 C -0.017351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0014 Z= 0.1478 Tot= 0.5519 N-N= 1.440471039968D+02 E-N=-2.461441501807D+02 KE=-2.102709180245D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057662 -1.075208 2 O -0.952676 -0.971440 3 O -0.926220 -0.941263 4 O -0.805961 -0.818322 5 O -0.751847 -0.777572 6 O -0.656490 -0.680199 7 O -0.619263 -0.613090 8 O -0.588256 -0.586486 9 O -0.530472 -0.499585 10 O -0.512346 -0.489809 11 O -0.501747 -0.505153 12 O -0.462297 -0.453828 13 O -0.461046 -0.480584 14 O -0.440216 -0.447708 15 O -0.429245 -0.457706 16 O -0.327554 -0.360862 17 O -0.325327 -0.354730 18 V 0.017325 -0.260068 19 V 0.030666 -0.254564 20 V 0.098264 -0.218326 21 V 0.184947 -0.168042 22 V 0.193660 -0.188138 23 V 0.209701 -0.151705 24 V 0.210095 -0.237066 25 V 0.216295 -0.211590 26 V 0.218230 -0.178880 27 V 0.224918 -0.243713 28 V 0.229013 -0.244549 29 V 0.234958 -0.245851 30 V 0.238252 -0.189016 31 V 0.239730 -0.207080 32 V 0.244454 -0.201749 33 V 0.244616 -0.228606 34 V 0.249277 -0.209636 Total kinetic energy from orbitals=-2.102709180245D+01 Exact polarizability: 62.762 0.023 67.155 6.713 -0.029 33.559 Approx polarizability: 52.479 0.030 60.149 7.642 -0.033 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.7547 -2.6965 -1.8641 -0.1975 -0.0059 1.1534 Low frequencies --- 3.8987 145.0048 200.5287 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5132359 4.9026173 3.6312578 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 -- -948.7547 145.0048 200.5287 Red. masses -- 6.8312 2.0452 4.7284 Frc consts -- 3.6229 0.0253 0.1120 IR Inten -- 15.7321 0.5773 2.1970 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 -0.09 0.07 0.05 0.05 0.24 0.14 -0.10 2 1 -0.25 -0.07 0.17 0.10 0.12 0.02 0.03 0.10 -0.01 3 1 0.10 0.06 -0.07 0.06 0.04 0.14 0.26 0.14 -0.10 4 6 -0.03 0.11 -0.04 0.01 -0.02 0.05 0.12 0.08 -0.06 5 1 -0.10 -0.05 0.13 0.00 -0.08 0.10 0.22 0.04 -0.12 6 6 -0.03 -0.11 -0.04 -0.01 -0.02 -0.05 -0.12 0.08 0.06 7 1 -0.10 0.05 0.13 0.00 -0.08 -0.10 -0.22 0.04 0.12 8 6 0.33 -0.09 -0.09 -0.07 0.05 -0.05 -0.24 0.15 0.11 9 1 -0.25 0.07 0.17 -0.10 0.12 -0.02 -0.03 0.10 0.01 10 1 0.10 -0.06 -0.07 -0.06 0.04 -0.14 -0.25 0.14 0.10 11 6 -0.31 0.14 0.12 0.07 -0.04 0.16 0.01 -0.21 -0.09 12 1 0.19 -0.05 -0.08 0.02 -0.28 0.37 -0.09 -0.09 -0.12 13 1 0.19 -0.05 -0.08 0.20 0.21 0.29 -0.17 -0.30 -0.09 14 6 -0.31 -0.14 0.12 -0.07 -0.04 -0.16 -0.02 -0.21 0.09 15 1 0.19 0.05 -0.08 -0.20 0.21 -0.30 0.17 -0.30 0.09 16 1 0.19 0.05 -0.08 -0.02 -0.28 -0.37 0.09 -0.09 0.12 4 5 6 A A A Frequencies -- 272.2891 355.0568 406.8541 Red. masses -- 2.6565 2.7484 2.0297 Frc consts -- 0.1160 0.2041 0.1980 IR Inten -- 0.4118 0.6348 1.2573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.16 0.02 0.22 0.01 0.05 0.01 -0.06 2 1 -0.12 0.22 0.14 0.02 0.47 -0.07 0.29 -0.02 -0.13 3 1 -0.03 0.06 0.35 0.09 0.21 0.26 -0.06 0.00 -0.09 4 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 -0.11 0.03 0.12 5 1 0.33 -0.04 -0.21 -0.19 -0.10 0.10 -0.39 -0.01 0.36 6 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 0.11 0.03 -0.12 7 1 0.33 0.04 -0.21 -0.19 0.11 0.10 0.39 -0.01 -0.36 8 6 -0.03 -0.07 0.16 0.01 -0.22 0.01 -0.05 0.01 0.06 9 1 -0.13 -0.22 0.14 0.02 -0.47 -0.07 -0.28 -0.02 0.13 10 1 -0.03 -0.06 0.35 0.09 -0.21 0.26 0.06 0.00 0.09 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 -- 467.4199 592.4176 661.9914 Red. masses -- 3.6314 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2806 IR Inten -- 3.5567 3.2341 5.9980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 2 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 3 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 4 6 0.08 0.04 -0.07 0.13 0.13 0.13 0.00 0.00 0.02 5 1 0.25 0.07 -0.22 0.22 0.04 0.08 0.03 0.00 -0.01 6 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 7 1 -0.25 0.07 0.22 -0.22 0.05 -0.08 0.03 0.00 -0.01 8 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 9 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 10 1 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 11 6 -0.27 -0.07 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 -0.29 -0.06 0.14 0.00 0.00 0.01 -0.41 -0.07 0.29 13 1 -0.29 -0.05 0.11 0.04 0.01 0.00 0.47 0.07 -0.08 14 6 0.27 -0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 0.29 -0.05 -0.11 -0.04 0.01 0.00 0.47 -0.08 -0.08 16 1 0.30 -0.06 -0.14 0.00 0.00 -0.01 -0.41 0.08 0.29 10 11 12 A A A Frequencies -- 712.9598 796.8022 863.1623 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7748 0.0025 9.0538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 -0.02 0.03 0.03 0.00 0.00 0.00 2 1 0.29 0.16 -0.18 -0.36 -0.14 0.20 0.02 -0.01 -0.01 3 1 -0.32 -0.10 0.31 0.40 0.11 -0.33 0.00 0.00 -0.01 4 6 0.05 -0.01 -0.03 -0.07 -0.02 0.03 -0.01 0.00 0.00 5 1 -0.28 -0.02 0.24 0.05 -0.01 -0.06 0.03 0.00 -0.03 6 6 0.05 0.01 -0.03 0.07 -0.02 -0.03 -0.01 0.00 0.00 7 1 -0.28 0.03 0.24 -0.05 -0.01 0.06 0.03 0.00 -0.03 8 6 0.01 0.04 -0.02 0.02 0.03 -0.03 0.00 0.00 0.00 9 1 0.29 -0.16 -0.18 0.36 -0.14 -0.20 0.02 0.01 -0.01 10 1 -0.32 0.10 0.31 -0.40 0.11 0.33 0.00 0.00 0.00 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 0.21 -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 -0.05 -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 -- 897.9702 924.2127 927.0187 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9053 26.7718 0.8802 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 2 1 0.27 0.26 -0.21 -0.27 0.11 0.05 -0.04 0.01 0.02 3 1 0.32 0.02 0.06 0.45 0.02 -0.03 0.01 0.00 0.02 4 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 5 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 -0.02 0.03 6 6 -0.01 0.04 0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 7 1 0.20 -0.06 -0.19 -0.33 0.03 0.27 0.00 -0.02 -0.03 8 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 9 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 0.05 0.01 -0.02 10 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 -0.01 0.00 -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 -0.03 -0.25 13 1 -0.23 -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 -0.09 -0.02 0.03 0.46 0.02 -0.13 16 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 -0.45 -0.02 0.25 16 17 18 A A A Frequencies -- 954.7004 973.5333 1035.6190 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4566 2.0778 0.7644 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 0.03 -0.03 -0.02 2 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 -0.39 -0.02 0.12 3 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 -0.20 -0.07 0.27 4 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 -0.01 0.02 0.02 5 1 0.10 0.11 -0.17 0.48 0.03 -0.42 -0.03 0.07 0.00 6 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 0.01 0.02 -0.02 7 1 0.10 -0.11 -0.17 -0.48 0.04 0.42 0.03 0.07 0.00 8 6 0.01 0.10 -0.03 -0.02 0.02 0.02 -0.03 -0.03 0.02 9 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 0.39 -0.02 -0.12 10 1 0.04 0.11 0.42 0.17 -0.01 -0.05 0.19 -0.08 -0.27 11 6 0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 0.05 0.16 13 1 0.21 -0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 0.10 14 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.20 0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 -0.10 16 1 0.21 0.02 -0.10 0.00 0.02 0.01 0.28 0.05 -0.16 19 20 21 A A A Frequencies -- 1047.8490 1092.2586 1092.7018 Red. masses -- 1.4826 1.2207 1.3227 Frc consts -- 0.9591 0.8581 0.9305 IR Inten -- 10.1471 104.0270 9.4130 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.04 -0.07 -0.03 0.06 -0.04 -0.03 0.02 2 1 -0.15 0.31 -0.10 0.40 0.08 -0.15 0.22 0.12 -0.11 3 1 0.39 -0.05 0.28 0.33 0.04 -0.17 0.24 0.02 -0.05 4 6 0.01 0.06 0.07 0.00 -0.01 -0.02 0.01 0.02 0.00 5 1 0.04 0.20 -0.06 0.00 -0.04 -0.01 0.00 0.09 -0.04 6 6 -0.01 0.06 -0.07 -0.01 0.02 -0.02 -0.01 0.01 0.01 7 1 -0.04 0.21 0.06 0.00 0.07 0.01 0.00 0.06 0.03 8 6 -0.01 -0.10 0.04 -0.04 0.01 0.04 0.07 -0.04 -0.05 9 1 0.15 0.31 0.10 0.24 -0.02 -0.07 -0.40 0.15 0.17 10 1 -0.39 -0.05 -0.28 0.17 -0.03 -0.12 -0.38 0.04 0.13 11 6 -0.03 0.00 0.01 -0.02 0.01 0.02 0.10 -0.01 -0.03 12 1 0.13 -0.02 -0.08 0.23 -0.05 -0.12 -0.34 0.11 0.17 13 1 0.20 -0.04 -0.05 0.27 -0.08 -0.09 -0.43 0.03 0.10 14 6 0.03 0.00 -0.01 -0.07 -0.01 0.03 -0.07 -0.01 0.01 15 1 -0.20 -0.04 0.05 0.44 0.08 -0.12 0.23 -0.01 -0.04 16 1 -0.13 -0.01 0.08 0.36 0.09 -0.19 0.17 0.07 -0.08 22 23 24 A A A Frequencies -- 1132.4179 1176.4493 1247.8566 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1277 1.0593 1.0596 IR Inten -- 0.3236 3.2343 0.8771 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 0.04 -0.02 0.05 0.00 0.05 2 1 -0.07 -0.04 0.04 -0.04 0.17 -0.05 0.12 -0.20 0.10 3 1 -0.03 0.00 0.02 -0.04 0.06 -0.14 0.03 -0.01 0.08 4 6 0.00 0.00 0.00 0.06 0.07 0.04 -0.01 -0.03 -0.02 5 1 -0.01 -0.01 0.01 -0.20 0.60 -0.13 -0.26 0.55 -0.21 6 6 0.00 0.00 0.00 0.06 -0.07 0.04 0.01 -0.03 0.02 7 1 0.01 -0.01 -0.01 -0.20 -0.60 -0.13 0.26 0.55 0.21 8 6 -0.01 0.00 0.00 -0.04 -0.04 -0.02 -0.05 0.00 -0.05 9 1 0.07 -0.04 -0.04 -0.04 -0.17 -0.05 -0.12 -0.20 -0.10 10 1 0.03 0.00 -0.02 -0.04 -0.06 -0.14 -0.03 -0.01 -0.08 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 -- 1298.0840 1306.1379 1324.1624 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1904 0.3235 23.8883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 2 1 -0.19 0.42 -0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 3 1 -0.16 0.02 -0.30 0.04 0.00 -0.02 0.01 0.00 0.02 4 6 0.04 0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 5 1 0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 6 6 0.04 -0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.19 0.29 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 8 6 -0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 9 1 -0.19 -0.42 -0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 10 1 -0.16 -0.01 -0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 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 0.00 0.07 0.00 15 1 0.02 -0.01 0.00 0.11 -0.44 0.22 0.15 -0.41 0.26 16 1 0.03 0.00 -0.02 -0.08 -0.43 -0.23 -0.07 -0.39 -0.29 28 29 30 A A A Frequencies -- 1328.2366 1388.7208 1444.0179 Red. masses -- 1.1035 2.1699 3.9011 Frc consts -- 1.1471 2.4656 4.7927 IR Inten -- 9.6714 15.5392 1.3752 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.10 0.07 -0.12 -0.03 -0.08 0.06 2 1 -0.14 0.44 -0.09 0.01 -0.32 0.01 0.25 0.08 -0.09 3 1 -0.26 0.00 -0.42 0.25 0.06 0.41 0.24 -0.02 0.05 4 6 0.02 -0.03 0.03 0.07 0.12 0.06 -0.05 0.21 -0.04 5 1 -0.05 0.17 -0.05 0.15 -0.18 0.18 0.09 -0.03 -0.01 6 6 -0.02 -0.03 -0.03 0.07 -0.12 0.06 -0.05 -0.21 -0.04 7 1 0.06 0.17 0.05 0.15 0.18 0.18 0.09 0.03 -0.01 8 6 -0.03 -0.02 -0.03 -0.10 -0.07 -0.12 -0.03 0.08 0.06 9 1 0.15 0.44 0.09 0.01 0.32 0.01 0.25 -0.08 -0.09 10 1 0.26 -0.01 0.42 0.25 -0.06 0.41 0.24 0.02 0.05 11 6 0.00 0.00 0.00 -0.02 -0.04 0.01 0.07 0.25 -0.03 12 1 0.00 0.00 0.01 0.05 0.02 -0.08 -0.14 -0.04 0.31 13 1 0.00 -0.02 -0.01 0.08 0.03 0.02 -0.30 -0.05 -0.12 14 6 0.00 0.00 0.00 -0.02 0.04 0.01 0.07 -0.26 -0.03 15 1 0.00 -0.02 0.01 0.08 -0.03 0.02 -0.30 0.06 -0.12 16 1 0.00 0.00 -0.01 0.05 -0.02 -0.08 -0.14 0.04 0.31 31 32 33 A A A Frequencies -- 1605.9547 1609.7819 2704.6706 Red. masses -- 8.9509 7.0493 1.0872 Frc consts -- 13.6014 10.7629 4.6858 IR Inten -- 1.6002 0.1673 0.7424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.14 -0.12 0.20 -0.19 0.20 0.00 -0.01 -0.01 2 1 -0.11 -0.13 -0.01 0.09 0.16 0.09 0.05 0.05 0.13 3 1 -0.05 0.09 -0.05 -0.02 -0.16 -0.09 -0.01 0.08 0.00 4 6 0.14 -0.34 0.12 -0.25 0.21 -0.24 0.00 0.00 0.00 5 1 -0.01 -0.03 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 6 6 0.15 0.35 0.13 0.25 0.20 0.23 0.00 0.00 0.00 7 1 -0.01 0.02 0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 8 6 -0.12 -0.15 -0.13 -0.20 -0.18 -0.20 0.00 -0.01 0.01 9 1 -0.12 0.14 -0.02 -0.09 0.16 -0.09 -0.05 0.05 -0.14 10 1 -0.05 -0.10 -0.04 0.02 -0.16 0.09 0.01 0.09 0.00 11 6 -0.01 0.39 0.01 -0.01 0.01 0.01 -0.02 0.00 -0.05 12 1 0.11 -0.01 0.18 0.05 -0.03 -0.02 0.24 0.27 0.33 13 1 -0.08 0.00 -0.19 0.00 -0.02 -0.01 0.06 -0.26 0.39 14 6 -0.01 -0.39 0.00 0.01 0.02 -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 -- 2708.7070 2711.7444 2735.7979 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4377 10.0187 86.9553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 2 1 0.18 0.16 0.52 0.17 0.16 0.49 -0.01 -0.01 -0.03 3 1 -0.05 0.35 0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 4 6 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 5 1 -0.09 -0.08 -0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 6 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 7 1 -0.09 0.08 -0.11 0.11 -0.10 0.13 0.02 -0.02 0.02 8 6 -0.01 0.04 -0.04 0.01 -0.04 0.04 0.00 0.00 0.00 9 1 0.18 -0.17 0.53 -0.16 0.16 -0.48 -0.01 0.01 -0.03 10 1 -0.06 -0.36 0.01 0.05 0.36 -0.01 0.01 0.06 0.00 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 0.01 -0.01 0.00 -0.01 0.03 0.00 0.06 15 1 0.00 -0.02 -0.02 0.02 0.07 0.10 -0.07 -0.27 -0.39 16 1 -0.03 0.04 -0.04 0.06 -0.07 0.08 -0.24 0.29 -0.34 37 38 39 A A A Frequencies -- 2752.0777 2758.4382 2762.5893 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.9024 90.7883 28.2268 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 0.02 2 1 0.04 0.03 0.11 0.02 0.03 0.07 -0.10 -0.13 -0.32 3 1 -0.02 0.16 0.01 0.03 -0.28 -0.03 -0.05 0.50 0.05 4 6 -0.03 -0.03 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 5 1 0.37 0.32 0.47 -0.16 -0.14 -0.20 -0.01 -0.01 -0.02 6 6 0.03 -0.03 0.03 0.01 -0.01 0.02 0.00 0.00 0.00 7 1 -0.37 0.32 -0.47 -0.16 0.14 -0.20 0.02 -0.02 0.03 8 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 9 1 -0.04 0.03 -0.11 0.02 -0.04 0.07 0.10 -0.13 0.32 10 1 0.02 0.16 -0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 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 -0.11 -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 0.35 -0.04 -0.13 -0.21 16 1 -0.01 0.01 -0.02 -0.19 0.20 -0.28 0.11 -0.12 0.16 40 41 42 A A A Frequencies -- 2763.7510 2771.6685 2774.1402 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0488 24.7863 140.8295 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.01 -0.03 0.02 0.01 -0.01 0.01 2 1 0.07 0.07 0.20 -0.09 -0.12 -0.29 -0.06 -0.07 -0.19 3 1 0.01 -0.10 -0.02 -0.06 0.51 0.05 -0.03 0.26 0.03 4 6 -0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.34 0.29 0.42 0.04 0.03 0.05 -0.04 -0.03 -0.05 6 6 -0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.33 -0.29 0.42 0.04 -0.03 0.04 0.04 -0.03 0.05 8 6 -0.01 0.00 -0.02 0.01 0.03 0.02 -0.01 -0.01 -0.01 9 1 0.07 -0.07 0.20 -0.09 0.12 -0.29 0.06 -0.07 0.18 10 1 0.01 0.09 -0.01 -0.06 -0.51 0.05 0.03 0.26 -0.03 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 0.08 -0.11 -0.12 0.13 -0.18 -0.21 0.22 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24430 466.79901 734.93420 X 0.99964 0.00162 0.02685 Y -0.00162 1.00000 -0.00012 Z -0.02685 0.00007 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39919 3.86621 2.45565 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.4 (Joules/Mol) 81.09354 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.63 288.52 391.76 510.85 585.37 (Kelvin) 672.51 852.36 952.46 1025.79 1146.42 1241.90 1291.98 1329.73 1333.77 1373.60 1400.70 1490.02 1507.62 1571.51 1572.15 1629.29 1692.65 1795.39 1867.65 1879.24 1905.17 1911.03 1998.06 2077.62 2310.61 2316.11 3891.41 3897.22 3901.59 3936.20 3959.62 3968.77 3974.74 3976.42 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.510 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.935 Vibration 1 0.616 1.908 2.737 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129111D-45 -45.889037 -105.663412 Total V=0 0.357165D+14 13.552869 31.206633 Vib (Bot) 0.328934D-58 -58.482891 -134.661833 Vib (Bot) 1 0.140034D+01 0.146235 0.336719 Vib (Bot) 2 0.994147D+00 -0.002549 -0.005870 Vib (Bot) 3 0.708935D+00 -0.149394 -0.343991 Vib (Bot) 4 0.517920D+00 -0.285737 -0.657934 Vib (Bot) 5 0.435875D+00 -0.360638 -0.830399 Vib (Bot) 6 0.361646D+00 -0.441717 -1.017090 Vib (Bot) 7 0.254015D+00 -0.595140 -1.370362 Vib (V=0) 0.909943D+01 0.959014 2.208212 Vib (V=0) 1 0.198693D+01 0.298183 0.686592 Vib (V=0) 2 0.161280D+01 0.207581 0.477973 Vib (V=0) 3 0.136752D+01 0.135933 0.312998 Vib (V=0) 4 0.121989D+01 0.086321 0.198761 Vib (V=0) 5 0.116332D+01 0.065697 0.151274 Vib (V=0) 6 0.111708D+01 0.048084 0.110718 Vib (V=0) 7 0.106082D+01 0.025643 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134294D+06 5.128057 11.807787 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009475 -0.000001066 0.000010007 2 1 -0.000003245 -0.000000007 0.000009632 3 1 0.000010876 0.000001867 -0.000001217 4 6 -0.000007439 0.000021673 -0.000018569 5 1 0.000000113 0.000000658 -0.000001270 6 6 -0.000006343 -0.000005668 -0.000004450 7 1 -0.000000714 0.000000075 0.000000419 8 6 0.000010975 0.000011915 0.000002832 9 1 0.000005502 0.000000224 -0.000007641 10 1 -0.000009656 0.000003096 0.000001835 11 6 -0.000014701 0.000017130 0.000013574 12 1 -0.000002021 -0.000006571 0.000003110 13 1 -0.000007219 0.000001137 0.000002261 14 6 0.000013417 -0.000036048 -0.000014633 15 1 -0.000007880 -0.000005352 0.000003610 16 1 0.000008859 -0.000003063 0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036048 RMS 0.000009728 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027859 RMS 0.000005938 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09130 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01521 0.01629 0.01866 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02870 0.03190 Eigenvalues --- 0.03910 0.04280 0.04495 0.04597 0.05590 Eigenvalues --- 0.06032 0.06100 0.06877 0.08286 0.09890 Eigenvalues --- 0.10821 0.10937 0.12412 0.21575 0.22378 Eigenvalues --- 0.24865 0.26005 0.26487 0.26986 0.27082 Eigenvalues --- 0.27194 0.27698 0.27825 0.39935 0.54366 Eigenvalues --- 0.55810 0.63934 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 0.56905 0.51748 -0.21225 -0.19265 0.17151 A17 R7 R17 D20 R3 1 0.16754 0.15592 -0.15365 0.15363 -0.13782 Angle between quadratic step and forces= 67.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034232 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05137 0.00000 0.00000 0.00004 0.00004 2.05141 R2 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R3 2.60730 0.00003 0.00000 0.00008 0.00008 2.60738 R4 3.99698 -0.00001 0.00000 -0.00072 -0.00072 3.99626 R5 4.40817 0.00001 0.00000 0.00022 0.00022 4.40839 R6 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R7 2.66662 -0.00001 0.00000 -0.00001 -0.00001 2.66661 R8 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R9 2.60741 0.00000 0.00000 -0.00003 -0.00003 2.60738 R10 2.05145 0.00000 0.00000 -0.00004 -0.00004 2.05141 R11 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R12 3.99546 0.00000 0.00000 0.00080 0.00080 3.99626 R13 4.40855 0.00000 0.00000 -0.00016 -0.00016 4.40839 R14 4.30054 0.00000 0.00000 -0.00067 -0.00067 4.29987 R15 2.04622 0.00000 0.00000 -0.00003 -0.00003 2.04619 R16 2.04723 0.00000 0.00000 -0.00003 -0.00003 2.04720 R17 2.61111 0.00002 0.00000 0.00003 0.00003 2.61114 R18 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R19 2.04615 0.00001 0.00000 0.00004 0.00004 2.04619 A1 1.97865 -0.00001 0.00000 -0.00003 -0.00003 1.97862 A2 2.12527 0.00000 0.00000 -0.00006 -0.00006 2.12521 A3 2.11111 0.00000 0.00000 0.00001 0.00001 2.11113 A4 1.78169 -0.00001 0.00000 -0.00035 -0.00035 1.78134 A5 1.74390 0.00000 0.00000 0.00011 0.00011 1.74401 A6 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A7 2.10688 0.00000 0.00000 -0.00004 -0.00004 2.10684 A8 2.06543 0.00000 0.00000 0.00002 0.00002 2.06545 A9 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A10 2.10682 0.00000 0.00000 0.00003 0.00003 2.10684 A11 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A12 2.12510 0.00000 0.00000 0.00010 0.00010 2.12521 A13 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A14 1.74418 0.00000 0.00000 -0.00018 -0.00018 1.74401 A15 1.97859 0.00000 0.00000 0.00002 0.00002 1.97862 A16 1.78100 0.00001 0.00000 0.00035 0.00035 1.78134 A17 1.41932 0.00000 0.00000 0.00062 0.00062 1.41994 A18 1.56406 0.00000 0.00000 -0.00006 -0.00006 1.56401 A19 1.57263 -0.00001 0.00000 -0.00054 -0.00054 1.57209 A20 1.91763 0.00001 0.00000 0.00027 0.00027 1.91790 A21 2.04356 -0.00001 0.00000 -0.00059 -0.00059 2.04297 A22 1.72068 0.00001 0.00000 0.00045 0.00045 1.72113 A23 1.99312 0.00000 0.00000 0.00013 0.00012 1.99325 A24 2.11019 -0.00001 0.00000 -0.00006 -0.00006 2.11013 A25 2.10568 0.00000 0.00000 0.00006 0.00006 2.10574 A26 1.91819 -0.00002 0.00000 -0.00029 -0.00029 1.91790 A27 1.57190 0.00000 0.00000 0.00019 0.00019 1.57209 A28 1.56371 0.00001 0.00000 0.00030 0.00030 1.56401 A29 1.72161 -0.00001 0.00000 -0.00048 -0.00048 1.72113 A30 2.04273 0.00000 0.00000 0.00024 0.00024 2.04296 A31 1.28187 0.00001 0.00000 0.00048 0.00048 1.28235 A32 2.10569 0.00001 0.00000 0.00005 0.00005 2.10574 A33 2.11019 0.00000 0.00000 -0.00006 -0.00006 2.11013 A34 1.99330 0.00000 0.00000 -0.00006 -0.00006 1.99325 D1 -2.73966 0.00000 0.00000 0.00013 0.00013 -2.73953 D2 0.58411 0.00000 0.00000 0.00014 0.00014 0.58425 D3 -0.01206 0.00000 0.00000 -0.00013 -0.00013 -0.01219 D4 -2.97148 0.00000 0.00000 -0.00011 -0.00011 -2.97159 D5 1.91919 -0.00001 0.00000 -0.00047 -0.00047 1.91871 D6 -1.04023 -0.00001 0.00000 -0.00046 -0.00046 -1.04069 D7 3.08736 0.00000 0.00000 0.00049 0.00049 3.08785 D8 0.94312 0.00000 0.00000 0.00042 0.00042 0.94354 D9 -1.05019 0.00000 0.00000 0.00048 0.00048 -1.04971 D10 0.90826 0.00000 0.00000 0.00056 0.00056 0.90882 D11 -1.23598 0.00000 0.00000 0.00049 0.00049 -1.23549 D12 3.05390 0.00000 0.00000 0.00055 0.00055 3.05444 D13 2.96254 0.00000 0.00000 0.00007 0.00007 2.96261 D14 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D15 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D16 -2.96265 0.00000 0.00000 0.00004 0.00004 -2.96261 D17 -0.58451 0.00000 0.00000 0.00026 0.00026 -0.58425 D18 2.97167 0.00000 0.00000 -0.00008 -0.00008 2.97159 D19 1.04107 0.00000 0.00000 -0.00038 -0.00038 1.04069 D20 2.73932 0.00000 0.00000 0.00021 0.00021 2.73953 D21 0.01232 0.00000 0.00000 -0.00013 -0.00013 0.01219 D22 -1.91829 0.00000 0.00000 -0.00043 -0.00043 -1.91871 D23 2.14277 -0.00001 0.00000 -0.00063 -0.00063 2.14214 D24 -1.38460 -0.00001 0.00000 -0.00033 -0.00033 -1.38493 D25 -3.05497 0.00000 0.00000 0.00052 0.00052 -3.05445 D26 1.23510 0.00000 0.00000 0.00039 0.00039 1.23549 D27 -0.90932 0.00000 0.00000 0.00050 0.00050 -0.90882 D28 1.04923 0.00000 0.00000 0.00048 0.00048 1.04971 D29 -0.94389 0.00000 0.00000 0.00035 0.00035 -0.94354 D30 -3.08831 0.00000 0.00000 0.00045 0.00045 -3.08785 D31 2.15255 0.00000 0.00000 0.00049 0.00049 2.15304 D32 0.00055 0.00000 0.00000 -0.00055 -0.00055 0.00000 D33 -0.45637 0.00000 0.00000 -0.00041 -0.00041 -0.45678 D34 1.78895 -0.00001 0.00000 -0.00048 -0.00048 1.78847 D35 -1.77973 0.00000 0.00000 -0.00070 -0.00070 -1.78043 D36 0.45720 0.00000 0.00000 -0.00042 -0.00042 0.45678 D37 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D38 2.24561 -0.00001 0.00000 -0.00036 -0.00036 2.24525 D39 -1.32308 0.00000 0.00000 -0.00057 -0.00057 -1.32365 D40 1.78089 0.00000 0.00000 -0.00047 -0.00047 1.78043 D41 1.32398 0.00000 0.00000 -0.00033 -0.00033 1.32365 D42 -2.71389 0.00000 0.00000 -0.00040 -0.00040 -2.71429 D43 0.00061 0.00000 0.00000 -0.00061 -0.00061 0.00000 D44 -1.78839 0.00000 0.00000 -0.00008 -0.00008 -1.78847 D45 -2.24531 0.00000 0.00000 0.00006 0.00006 -2.24525 D46 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D47 2.71451 0.00000 0.00000 -0.00022 -0.00022 2.71429 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001161 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-3.830450D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3797 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1151 -DE/DX = 0.0 ! ! R5 R(2,14) 2.3327 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1143 -DE/DX = 0.0 ! ! R13 R(9,11) 2.3329 -DE/DX = 0.0 ! ! R14 R(9,12) 2.2757 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3683 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.769 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9579 -DE/DX = 0.0 ! ! A4 A(3,1,14) 102.0833 -DE/DX = 0.0 ! ! A5 A(4,1,14) 99.9179 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.1405 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.7152 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.3404 -DE/DX = 0.0 ! ! A9 A(4,6,7) 118.3423 -DE/DX = 0.0 ! ! A10 A(4,6,8) 120.7117 -DE/DX = 0.0 ! ! A11 A(7,6,8) 120.1414 -DE/DX = 0.0 ! ! A12 A(6,8,9) 121.7595 -DE/DX = 0.0 ! ! A13 A(6,8,10) 120.9593 -DE/DX = 0.0 ! ! A14 A(6,8,11) 99.9344 -DE/DX = 0.0 ! ! A15 A(9,8,10) 113.365 -DE/DX = 0.0 ! ! A16 A(10,8,11) 102.0437 -DE/DX = 0.0 ! ! A17 A(8,9,12) 81.3212 -DE/DX = 0.0 ! ! A18 A(8,11,12) 89.6143 -DE/DX = 0.0 ! ! A19 A(8,11,13) 90.1051 -DE/DX = 0.0 ! ! A20 A(8,11,14) 109.8721 -DE/DX = 0.0 ! ! A21 A(9,11,13) 117.0871 -DE/DX = 0.0 ! ! A22 A(9,11,14) 98.5874 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.1974 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9047 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6464 -DE/DX = 0.0 ! ! A26 A(1,14,11) 109.904 -DE/DX = 0.0 ! ! A27 A(1,14,15) 90.063 -DE/DX = 0.0 ! ! A28 A(1,14,16) 89.5939 -DE/DX = 0.0 ! ! A29 A(2,14,11) 98.6409 -DE/DX = 0.0 ! ! A30 A(2,14,15) 117.0397 -DE/DX = 0.0 ! ! A31 A(2,14,16) 73.4458 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6473 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9051 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2079 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -156.9707 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 33.4671 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.6911 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -170.2533 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 109.9612 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -59.601 -DE/DX = 0.0 ! ! D7 D(3,1,14,11) 176.8929 -DE/DX = 0.0 ! ! D8 D(3,1,14,15) 54.0366 -DE/DX = 0.0 ! ! D9 D(3,1,14,16) -60.1715 -DE/DX = 0.0 ! ! D10 D(4,1,14,11) 52.0397 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) -70.8166 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) 174.9753 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) 169.7413 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) -0.0012 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) -0.0049 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) -169.7473 -DE/DX = 0.0 ! ! D17 D(4,6,8,9) -33.4901 -DE/DX = 0.0 ! ! D18 D(4,6,8,10) 170.2643 -DE/DX = 0.0 ! ! D19 D(4,6,8,11) 59.6487 -DE/DX = 0.0 ! ! D20 D(7,6,8,9) 156.9514 -DE/DX = 0.0 ! ! D21 D(7,6,8,10) 0.7058 -DE/DX = 0.0 ! ! D22 D(7,6,8,11) -109.9098 -DE/DX = 0.0 ! ! D23 D(6,8,9,12) 122.7718 -DE/DX = 0.0 ! ! D24 D(10,8,9,12) -79.332 -DE/DX = 0.0 ! ! D25 D(6,8,11,12) -175.0369 -DE/DX = 0.0 ! ! D26 D(6,8,11,13) 70.7658 -DE/DX = 0.0 ! ! D27 D(6,8,11,14) -52.1002 -DE/DX = 0.0 ! ! D28 D(10,8,11,12) 60.1165 -DE/DX = 0.0 ! ! D29 D(10,8,11,13) -54.0808 -DE/DX = 0.0 ! ! D30 D(10,8,11,14) -176.9469 -DE/DX = 0.0 ! ! D31 D(8,9,11,12) 123.3318 -DE/DX = 0.0 ! ! D32 D(8,11,14,1) 0.0315 -DE/DX = 0.0 ! ! D33 D(8,11,14,2) -26.1478 -DE/DX = 0.0 ! ! D34 D(8,11,14,15) 102.4994 -DE/DX = 0.0 ! ! D35 D(8,11,14,16) -101.9711 -DE/DX = 0.0 ! ! D36 D(9,11,14,1) 26.1959 -DE/DX = 0.0 ! ! D37 D(9,11,14,2) 0.0165 -DE/DX = 0.0 ! ! D38 D(9,11,14,15) 128.6638 -DE/DX = 0.0 ! ! D39 D(9,11,14,16) -75.8067 -DE/DX = 0.0 ! ! D40 D(12,11,14,1) 102.0377 -DE/DX = 0.0 ! ! D41 D(12,11,14,2) 75.8584 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.4944 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0351 -DE/DX = 0.0 ! ! D44 D(13,11,14,1) -102.4673 -DE/DX = 0.0 ! ! D45 D(13,11,14,2) -128.6467 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0006 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5301 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C6H10|ZM714|30-Jan-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||TS||0 ,1|C,-0.6036908768,-1.3362731109,0.4950443528|H,-0.2497529449,-1.02312 97551,1.4723157189|H,-0.6543339123,-2.410979852,0.3810765842|C,-1.3530 83268,-0.5012968046,-0.3079920996|H,-2.000197318,-0.9191954771,-1.0787 040458|C,-1.1360071501,0.8929915359,-0.2991767371|H,-1.6238867791,1.49 73294203,-1.0634528089|C,-0.1697511925,1.4506058713,0.5127446925|H,0.0 699462105,1.0326707411,1.4855558217|H,0.108874729,2.4912108762,0.41233 31299|C,1.5452699426,0.4611573113,-0.228861434|H,2.1403202095,0.926816 4173,0.546740306|H,1.4826181145,1.035290711,-1.1454216928|C,1.33304449 42,-0.9041623729,-0.2371003402|H,1.1007704482,-1.4213543319,-1.1602211 83|H,1.7567702932,-1.53749018,0.5321577355||Version=EM64W-G09RevD.01|S tate=1-A|HF=0.1128602|RMSD=4.734e-010|RMSF=9.728e-006|ZeroPoint=0.1292 308|Thermal=0.1356491|Dipole=0.2058404,-0.0321509,0.0611725|DipoleDeri v=-0.026291,-0.0788195,-0.0348056,-0.0347355,-0.339811,-0.0110026,-0.0 151515,0.0246328,-0.2939599,0.1007789,-0.0269733,0.0158405,-0.0068922, 0.0672726,0.0269292,-0.0203615,-0.0743723,0.1987203,0.1025984,-0.00376 66,-0.0125774,0.0348202,0.2520394,-0.0236068,-0.0031773,0.026633,0.110 1486,-0.2926387,-0.1133385,0.0435531,0.1114653,-0.1115339,-0.0798707,- 0.0702418,0.0492747,-0.1778225,0.201178,0.044437,0.0233501,0.0584911,0 .0932965,0.0381944,0.066531,0.0376926,0.1682416,-0.2765387,0.1648502,0 .067719,-0.0580997,-0.1299808,0.0633166,-0.0831295,-0.02486,-0.1777069 ,0.1613843,-0.0662308,0.0097857,-0.0808565,0.1343784,-0.0440587,0.0510 096,-0.0566797,0.1671596,-0.0213967,-0.0218807,-0.0296506,-0.066895,-0 .3432715,0.0204799,-0.0222848,-0.0192403,-0.2936558,0.1073548,0.013856 6,0.0069,-0.0059613,0.0600112,-0.0321997,0.0031423,0.0752697,0.1992266 ,0.107576,0.0499753,-0.004186,0.0114935,0.2470621,0.0280087,-0.0111353 ,-0.0225749,0.1101183,-0.4089758,-0.1548556,-0.04828,0.0158442,-0.1987 744,0.0219883,0.0682898,-0.0085104,-0.3036633,0.1997553,0.011066,0.001 4257,0.0441511,0.1203167,0.0219305,0.085704,0.0509402,0.1321063,0.1130 064,-0.0025955,0.002322,0.0342833,0.1279327,-0.0403176,-0.1028623,-0.0 603355,0.1661839,-0.3493931,0.2036058,-0.0502603,0.0321242,-0.2578402, -0.0058037,0.0679633,-0.0117714,-0.3038953,0.1052764,0.0094732,0.01445 23,-0.0262829,0.1342366,0.0373086,-0.0803054,0.0883781,0.167578,0.1762 32,-0.0287901,-0.0055615,-0.0628972,0.1446814,-0.0212888,0.0657668,-0. 0744377,0.1310705|Polar=62.6574197,0.6621649,67.0565378,7.081346,-0.89 80618,33.7616988|HyperPolar=-60.7190849,6.9542495,-8.5251589,3.3986743 ,19.6892951,-1.172593,12.0756315,-5.5801519,1.0414833,-1.9514158|PG=C0 1 [X(C6H10)]|NImag=1||0.14385389,-0.10377209,0.55363210,0.20796313,-0. 09697334,0.46205946,-0.03294678,-0.02090431,-0.04995948,0.05883026,-0. 01584683,-0.05146332,-0.04829625,0.01652452,0.05837308,-0.06767481,-0. 04826594,-0.18772311,0.07260564,0.05120227,0.22553168,-0.03473158,-0.0 1113597,-0.00047815,0.00424925,-0.00787902,-0.00448901,0.03534883,-0.0 0819168,-0.22165831,-0.02082218,-0.00262566,-0.01171301,-0.00759190,0. 00543073,0.26901159,-0.00151595,-0.02268738,-0.03808574,-0.00460908,-0 .02039606,-0.00416012,0.00875227,0.01862771,0.04077603,-0.14352783,0.1 3599023,-0.13854759,-0.01203082,0.00738253,-0.01493626,0.00205697,0.00 795749,-0.00372028,0.37565200,0.00829005,-0.19042017,0.12868981,0.0161 0513,0.00852868,-0.00512969,0.02042791,-0.03220909,0.01882738,-0.01305 180,0.63482253,-0.08840628,0.13844674,-0.20492193,-0.02791236,0.014640 00,-0.02229793,-0.00228278,0.00713655,0.00121663,0.23695305,-0.0627233 4,0.40625975,-0.00958361,-0.00076189,-0.02307242,0.00244389,0.00162748 ,-0.00256169,-0.00153106,0.00025273,0.00081119,-0.10437370,-0.03617336 ,-0.07562599,0.11510245,0.00937726,0.00546612,0.01281263,0.00084766,-0 .00115606,0.00097803,0.00056794,0.00036956,0.00072547,-0.04035012,-0.0 6133980,-0.05111954,0.05067652,0.08664775,-0.02702983,0.00276571,-0.02 144343,-0.00400258,0.00031002,0.00050964,0.00124721,0.00055189,-0.0006 6097,-0.07265388,-0.05533322,-0.12703203,0.10760942,0.05778413,0.14871 824,0.05693233,0.00358998,0.00391849,-0.00737376,-0.00095059,0.0033683 6,0.00172216,0.00180791,-0.00238468,-0.07659495,0.01319475,-0.02074611 ,-0.00374045,-0.02027297,-0.00561140,0.40615910,0.11178685,-0.06866268 ,0.03072717,-0.00965353,-0.00217784,0.00619914,-0.00016043,-0.00120233 ,0.00155315,-0.07843126,-0.28155755,-0.04633590,-0.01521583,-0.0262811 1,-0.00672408,0.08264122,0.60355241,0.03685126,0.01501052,0.00795016,- 0.00290091,0.00018916,0.00085337,-0.00548378,0.00077308,0.00155721,-0. 00664223,0.04799759,-0.08062426,-0.00800930,-0.02121003,-0.00000573,0. 24578057,-0.00974462,0.40689960,0.00525057,-0.00169944,-0.00153846,-0. 00040737,0.00016890,0.00000238,0.00005854,-0.00008249,0.00008104,0.004 46304,0.00540814,-0.00110713,-0.00022698,-0.00020563,0.00097651,-0.078 01277,0.04210583,-0.05589610,0.08277600,-0.00179374,-0.00269529,-0.000 17273,-0.00004790,0.00003241,-0.00006829,0.00050530,-0.00026313,0.0001 6149,0.01045978,-0.03485172,0.02223235,0.00003735,-0.00071478,0.000073 35,0.04624036,-0.08929931,0.07225584,-0.05041950,0.12080963,-0.0043422 3,0.00076609,0.00145874,0.00035745,-0.00011033,-0.00011292,0.00015984, 0.00008341,-0.00012791,-0.00316393,0.00769005,0.00036062,0.00090801,-0 .00037629,0.00002500,-0.05173014,0.07536125,-0.12543129,0.08420142,-0. 08821643,0.14687987,-0.10762591,0.01718515,-0.00814079,0.01079396,0.00 163844,-0.00602675,0.00104084,0.00020100,-0.00067642,0.01187602,-0.137 86090,0.02886851,0.00553868,-0.00077785,-0.00437204,-0.18893690,-0.006 70247,-0.12626181,-0.01057633,-0.00388396,-0.02662483,0.24060423,0.013 69100,-0.01103380,-0.00190029,-0.00151216,-0.00283553,0.00145931,-0.00 097201,0.00038899,0.00039284,-0.02917065,-0.02296842,-0.02592945,-0.00 090836,-0.00298695,0.00053343,-0.13384057,-0.14195432,-0.10445091,0.00 622583,0.00656034,0.00594218,0.20032123,0.45495379,-0.00716533,0.00421 192,-0.00312169,0.00088374,0.00191001,-0.00051772,0.00027301,0.0001508 1,0.00000942,-0.00596701,-0.03106557,0.00727967,-0.00141869,0.00057532 ,0.00146319,-0.17272982,-0.07971631,-0.20776437,-0.02577930,-0.0048520 1,-0.02153264,0.22961803,0.02944761,0.46367384,0.00950032,-0.00242198, 0.00025462,-0.00070503,-0.00023893,0.00073233,0.00001659,-0.00004961,- 0.00002232,-0.00381814,0.01022106,-0.00270262,-0.00040205,0.00018163,0 .00037536,-0.01684072,-0.00761027,-0.03112505,0.00140594,-0.00161263,- 0.00392409,-0.02382405,0.01239888,-0.03239181,0.04898877,-0.00548806,- 0.00151996,-0.00211181,0.00076883,0.00098317,0.00053030,-0.00006965,0. 00014731,0.00021119,0.00145603,-0.00564797,0.00062163,-0.00003058,0.00 002606,-0.00000169,0.00091109,0.01337205,-0.00501651,-0.00240856,-0.00 011576,0.00090876,0.00755142,-0.06199651,0.06276261,-0.01408967,0.0697 5938,-0.00622511,0.00042047,-0.00055300,0.00054492,-0.00071576,-0.0000 2308,0.00012015,-0.00025519,-0.00015122,0.00133144,-0.00698501,0.00077 158,0.00002176,0.00006646,-0.00011126,-0.01264807,0.00984765,-0.022337 32,-0.00276393,-0.00016425,0.00050356,-0.04932584,0.06811576,-0.186294 89,0.05301076,-0.07279649,0.22399806,0.00121930,0.00070728,0.00022618, 0.00006180,0.00009463,0.00019467,-0.00008162,-0.00020260,-0.00001173,0 .00098701,-0.00045099,-0.00547015,-0.00009460,-0.00056051,0.00012032,- 0.00931180,-0.02764988,-0.00471533,-0.00159579,0.00004790,0.00101910,- 0.04638634,-0.04488967,0.00528838,0.00581304,0.00226396,-0.00191518,0. 05378676,-0.00046033,0.00023162,-0.00022560,0.00007807,0.00010043,0.00 020913,0.00016880,-0.00018642,-0.00019701,-0.00246763,-0.00046637,0.00 090408,0.00002836,-0.00010715,-0.00012793,-0.01511616,-0.02051849,-0.0 0639900,0.00036869,0.00045400,-0.00089040,-0.04784387,-0.21047630,0.01 773265,-0.00300670,-0.01364280,0.00847075,0.06321330,0.25105023,-0.000 77543,-0.00016263,0.00000256,-0.00008327,-0.00019103,-0.00015139,0.000 05054,0.00018794,0.00005206,-0.00277370,-0.00078944,0.00154445,0.00002 858,-0.00017941,-0.00013119,-0.00946556,-0.01712114,0.00090361,0.00055 483,-0.00092368,-0.00067986,0.00481496,0.01983132,-0.03756652,0.001792 96,0.02071944,-0.00379786,0.00348248,-0.01764584,0.04031611,0.05190848 ,-0.01550383,0.00429046,-0.00625516,-0.00140433,0.00359484,-0.00148251 ,-0.00003245,0.00070125,-0.01796391,0.05298060,-0.01886071,-0.00117798 ,0.00026904,0.00166171,-0.05293197,-0.05209460,-0.02636132,-0.00188659 ,0.00025216,0.00177726,0.08267938,-0.02505751,-0.00162769,-0.01341868, 0.00577187,0.01342166,-0.00230869,0.00345019,0.00119096,0.17267827,-0. 11930227,0.01091607,-0.00030560,0.01027044,0.00121938,-0.00608723,0.00 178671,0.00006001,-0.00118328,0.01895842,-0.09492646,0.03433715,0.0032 6594,0.00004286,-0.00242587,0.06023643,0.08564321,0.04118690,0.0030935 5,-0.00081003,-0.00321015,-0.13548406,0.01834370,0.00109594,0.01360623 ,-0.00477681,-0.01121473,0.00699741,-0.00647566,-0.00375536,0.19853087 ,0.57042811,-0.02682543,0.00705108,-0.00112686,0.00352613,0.00081355,- 0.00221204,0.00076243,-0.00001501,-0.00050002,0.00384387,-0.02676611,0 .00999367,0.00092286,-0.00001088,-0.00076854,0.01722942,0.02471595,0.0 1387031,0.00091294,-0.00011479,-0.00124553,-0.03988068,0.01037698,-0.0 0960258,0.01116145,-0.00432153,-0.01071652,0.00080932,-0.00122413,-0.0 0005303,0.11245382,-0.06297807,0.38244606,-0.00924147,0.00134451,-0.00 031167,0.00079499,0.00001741,-0.00045724,0.00012918,-0.00006161,-0.000 07438,0.00160605,-0.00839015,0.00294059,0.00023136,-0.00002681,-0.0002 8947,0.00451531,0.00750483,0.00370466,0.00027919,-0.00001027,-0.000411 69,-0.02536925,0.00535299,-0.00105739,-0.00069533,-0.00017071,0.000382 57,-0.00049467,0.00068308,-0.00005931,-0.08298368,-0.06061272,-0.08025 535,0.10182655,0.00254095,-0.00081740,0.00002459,-0.00028045,-0.000075 23,0.00012087,-0.00015968,0.00000573,0.00012382,0.00001652,0.00229609, -0.00064968,-0.00016564,-0.00004487,-0.00000110,-0.00138869,-0.0019670 8,-0.00104645,-0.00008633,0.00002487,0.00009442,0.00543763,-0.00046818 ,-0.00005522,0.00012837,0.00041125,0.00019285,0.00082474,-0.00019163,- 0.00006065,-0.04612349,-0.06310483,-0.05382801,0.05771321,0.09147122,0 .00385925,-0.00060837,-0.00021168,-0.00021553,0.00003861,0.00029881,-0 .00017305,0.00000593,0.00016933,0.00024792,0.00306865,-0.00084579,-0.0 0025969,-0.00006638,-0.00004896,-0.00181422,-0.00233972,-0.00144918,-0 .00014543,0.00002824,0.00013913,0.00402689,-0.00096718,0.00116713,0.00 072549,-0.00012538,0.00051780,0.00017538,0.00018466,0.00004046,-0.0772 5008,-0.05167742,-0.13281445,0.09259647,0.07048827,0.15141399,-0.00912 591,0.00114050,-0.00016321,0.00085838,0.00004443,-0.00044316,0.0001594 4,-0.00003989,-0.00010133,0.00163533,-0.00760098,0.00262152,0.00018704 ,-0.00000485,-0.00013372,0.00228485,0.00690975,0.00447960,0.00008870,- 0.00001480,-0.00014965,-0.01791792,0.00409602,0.00831719,0.00049749,-0 .00018503,-0.00031931,-0.00011441,0.00028932,0.00044733,-0.02763958,-0 .01006819,-0.01416285,0.00181936,0.00373015,-0.01302648,0.03279323,0.0 0251900,-0.00076242,-0.00000220,-0.00021380,-0.00004227,0.00014442,-0. 00015243,-0.00001461,0.00012946,-0.00001765,0.00207233,-0.00068182,-0. 00016490,-0.00003858,-0.00001287,-0.00121299,-0.00166227,-0.00111782,- 0.00001933,0.00007761,-0.00000550,0.00430482,-0.00024412,-0.00114402,- 0.00011753,0.00002061,0.00024833,0.00061843,-0.00009832,-0.00065060,0. 00216947,-0.08089976,0.08361743,-0.00115069,0.00572804,-0.00455997,-0. 00334753,0.11394167,0.00375106,-0.00052261,0.00028752,-0.00039840,-0.0 0002010,0.00017844,0.00003643,0.00003114,-0.00004457,-0.00144204,0.003 67824,-0.00161912,0.00002431,0.00007164,0.00029062,-0.00123523,-0.0036 4099,-0.00179391,-0.00012201,-0.00005298,0.00026206,0.01275959,-0.0027 2394,-0.00610844,-0.00030812,0.00023315,-0.00012313,0.00021725,-0.0005 8735,-0.00011104,-0.01553612,0.09198203,-0.17116044,-0.00686237,0.0072 4851,-0.01989678,0.01169422,-0.10360535,0.19974439,0.12305807,-0.00828 851,-0.00167263,-0.01827582,-0.00168388,0.01616084,-0.00567285,-0.0036 9929,0.00219339,-0.04236800,0.09337490,-0.03653275,-0.00275582,0.00033 594,0.00266434,-0.04585024,-0.06822494,-0.02933276,-0.00209526,0.00038 275,0.00232360,0.08715068,-0.00881113,0.00420681,-0.00813812,0.0043228 6,0.00530787,-0.00186418,0.00063594,0.00104030,-0.11674357,0.03893846, 0.01944517,0.00625443,-0.02129959,-0.00828329,0.01328859,-0.00246519,- 0.00262750,0.09412626,0.10251503,-0.02215337,-0.00046204,-0.00949065,- 0.00005696,0.00673903,-0.00722391,-0.00310577,0.00314771,-0.01941996,0 .07598405,-0.03050410,-0.00248715,0.00003027,0.00252694,-0.03472384,-0 .06699497,-0.02802794,-0.00260374,0.00093598,0.00182430,0.09549964,-0. 02434625,-0.00116517,-0.00733698,0.00306168,0.00475520,-0.00120418,0.0 0042501,0.00093240,-0.12086672,-0.37291584,0.02543752,-0.00168394,-0.0 2998603,-0.01353248,0.00579577,-0.03478208,0.00809500,-0.04838382,0.64 789396,-0.03953662,0.00203991,-0.00965803,0.01180197,0.00085530,-0.010 56229,0.00102317,0.00086712,0.00000924,0.00853895,-0.02780367,0.013063 53,0.00086898,-0.00015166,-0.00120712,0.01125213,0.02323063,0.00991179 ,0.00084744,-0.00024820,-0.00074296,-0.02634819,0.00111149,-0.00115602 ,0.00301053,-0.00177558,-0.00215903,0.00071819,-0.00020743,-0.00049018 ,0.00928937,-0.03346131,-0.07573065,-0.01007240,-0.02236935,0.00055950 ,0.00153823,0.02721717,-0.00097325,0.12501203,0.02881560,0.38367639,-0 .01876689,0.00168617,0.00825115,0.00054540,0.00002415,-0.00038008,-0.0 0037949,-0.00020998,0.00062109,0.00026112,-0.00760135,0.00451995,0.000 09810,0.00000990,-0.00014113,0.00388721,0.00700445,0.00280626,0.000216 32,-0.00007476,-0.00012497,-0.00944087,0.00162164,-0.00014955,0.000826 09,-0.00031526,-0.00046884,0.00020128,-0.00002742,-0.00013687,0.007939 44,-0.01931052,-0.00701456,0.00382063,-0.00150440,-0.00197035,-0.00261 614,0.00082388,0.00126493,-0.03009921,-0.00543381,-0.03867722,0.042031 98,0.00143174,0.00058623,-0.00135120,-0.00004385,-0.00001978,-0.000138 66,-0.00053620,0.00015082,0.00048611,0.00059693,0.00031088,-0.00026895 ,0.00001379,0.00006702,0.00004854,-0.00053094,-0.00013591,-0.00013107, 0.00008387,-0.00006673,0.00004901,0.00019720,-0.00046987,0.00004268,-0 .00005822,-0.00000978,-0.00000504,0.00008438,-0.00005256,-0.00009265,- 0.01102687,-0.02899117,-0.02674845,-0.00052900,-0.00284423,-0.00003091 ,-0.00015534,-0.00046901,-0.00024243,-0.01766346,-0.07643091,-0.074296 62,0.02553144,0.10230443,0.01297298,-0.00119025,-0.00608583,-0.0003649 6,-0.00012765,-0.00012815,0.00037804,0.00049669,-0.00009585,-0.0000578 9,0.00385924,-0.00174012,-0.00010035,0.00008515,0.00026311,-0.00249167 ,-0.00303642,-0.00166027,0.00000214,-0.00008032,0.00029067,0.00372412, -0.00064927,0.00028515,-0.00037305,0.00013725,0.00017871,0.00002619,-0 .00004041,-0.00004620,-0.00508017,-0.00727783,-0.00138902,-0.00117489, 0.00027340,0.00045055,0.00127048,-0.00016420,0.00061381,-0.04267481,-0 .08183038,-0.17317256,0.04260898,0.09406999,0.20212716,-0.02615932,0.0 0284130,-0.00101838,-0.00058642,0.00048089,0.00031097,-0.00090163,-0.0 0045458,-0.00004478,0.00213639,-0.00885886,0.00373924,0.00028414,-0.00 006719,-0.00042088,0.00408547,0.00777767,0.00310221,0.00026231,-0.0000 6777,-0.00027543,-0.00959282,0.00145345,-0.00029975,0.00079090,-0.0002 8728,-0.00047363,0.00018393,0.00000584,-0.00010927,0.00958070,-0.01089 763,-0.00292470,-0.00249250,0.00061695,0.00150672,0.00380327,-0.001573 65,-0.00121719,-0.05002359,0.05704129,-0.05926272,0.00147661,0.0026041 8,-0.00866641,0.06715262,0.00270288,0.00035575,0.00037053,0.00017794,0 .00030334,-0.00030158,-0.00059845,0.00021818,0.00007674,0.00009042,0.0 0037053,-0.00010597,0.00000553,0.00001965,0.00003353,-0.00058257,-0.00 015288,-0.00026794,0.00007051,-0.00007801,0.00008899,0.00021246,-0.000 46511,0.00006763,0.00000697,-0.00007181,0.00001938,0.00010565,-0.00004 611,-0.00009778,0.00868700,-0.03375496,0.02399361,0.00001990,-0.000437 43,0.00009316,-0.00058926,-0.00282665,0.00005650,0.04253011,-0.0975581 9,0.07617622,-0.00222462,0.00607084,-0.00452513,-0.05061468,0.12805306 ,0.00409422,-0.00030155,0.00117347,0.00072865,-0.00010071,0.00051635,0 .00010244,-0.00022842,0.00003717,-0.00100864,0.00277807,-0.00140763,-0 .00014632,0.00001566,0.00013820,-0.00068822,-0.00296961,-0.00087853,-0 .00022580,0.00014192,-0.00004778,0.00384028,-0.00058869,-0.00021292,-0 .00021495,0.00002311,0.00029715,-0.00016612,0.00004459,0.00016874,-0.0 0366414,0.01497286,0.00100936,0.00140052,-0.00055571,0.00051004,-0.001 86800,0.00058572,0.00045350,-0.05722899,0.07324994,-0.13136861,-0.0110 0742,0.00861114,-0.01989148,0.06605256,-0.09567802,0.14950281||-0.0000 0947,0.00000107,-0.00001001,0.00000324,0.,-0.00000963,-0.00001088,-0.0 0000187,0.00000122,0.00000744,-0.00002167,0.00001857,-0.00000011,-0.00 000066,0.00000127,0.00000634,0.00000567,0.00000445,0.00000071,-0.00000 008,-0.00000042,-0.00001098,-0.00001192,-0.00000283,-0.00000550,-0.000 00022,0.00000764,0.00000966,-0.00000310,-0.00000183,0.00001470,-0.0000 1713,-0.00001357,0.00000202,0.00000657,-0.00000311,0.00000722,-0.00000 114,-0.00000226,-0.00001342,0.00003605,0.00001463,0.00000788,0.0000053 5,-0.00000361,-0.00000886,0.00000306,-0.00000050|||@ ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 30 17:21:52 2017.