Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4536. 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 05-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm 6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=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; 1/10=4,14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.8 -0.16923 0. C 0.59516 -0.16923 0. C 1.2927 1.03852 0. C 0.59504 2.24703 -0.0012 C -0.79978 2.24695 -0.00168 C -1.49738 1.03875 -0.00068 H -1.34976 -1.12155 0.00045 H 1.14467 -1.12174 0.00132 H 2.39238 1.0386 0.00063 H 1.14524 3.19917 -0.00126 H -1.3499 3.19923 -0.00263 H -2.59699 1.03893 -0.00086 H -0.58779 3.13664 -0.40714 H -2.26892 1.60444 -0.28945 H -2.02705 -0.6277 -0.22264 H 0.43948 -1.32752 0.08773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3948 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.3287 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3947 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0997 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.172 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3954 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0997 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3948 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0997 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3951 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0998 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0004 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0996 calculate D2E/DX2 analytically ! ! R16 R(6,14) 0.9993 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9985 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.9972 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 157.4438 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 120.0043 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 80.6201 calculate D2E/DX2 analytically ! ! A6 A(7,1,15) 40.4934 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.0086 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 119.9808 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 82.3665 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 120.0106 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 157.2588 calculate D2E/DX2 analytically ! ! A12 A(8,2,16) 37.8356 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 119.9942 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 120.0128 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 119.993 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 119.994 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 119.9811 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 120.0249 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.0047 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 120.0113 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 77.7718 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 119.984 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 151.2091 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 48.364 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.0 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.008 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 151.2097 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 119.992 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 84.0082 calculate D2E/DX2 analytically ! ! A30 A(12,6,14) 39.4488 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0323 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9532 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 175.7008 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -179.9729 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.052 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) -4.3045 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) 154.0984 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,8) -25.9807 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,16) -30.2331 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 0.0149 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 179.9892 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,14) 143.1775 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -179.9798 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) -0.0056 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,14) -36.8172 calculate D2E/DX2 analytically ! ! D16 D(15,1,6,5) -170.1955 calculate D2E/DX2 analytically ! ! D17 D(15,1,6,12) 9.7788 calculate D2E/DX2 analytically ! ! D18 D(15,1,6,14) -27.0329 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -0.0568 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) 179.9619 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,4) -179.9777 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,9) 0.041 calculate D2E/DX2 analytically ! ! D23 D(16,2,3,4) -168.8911 calculate D2E/DX2 analytically ! ! D24 D(16,2,3,9) 11.1276 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0341 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -179.9964 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.9846 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0151 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0131 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.9995 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,13) -155.541 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,6) -179.9563 calculate D2E/DX2 analytically ! ! D33 D(10,4,5,11) 0.0311 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,13) 24.4896 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -0.0376 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,12) 179.9881 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,14) -163.1599 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,1) 179.975 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,12) 0.0007 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,14) 16.8528 calculate D2E/DX2 analytically ! ! D41 D(13,5,6,1) 122.8469 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,12) -57.1274 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,14) -40.2754 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800000 -0.169231 0.000000 2 6 0 0.595160 -0.169231 0.000000 3 6 0 1.292698 1.038520 0.000000 4 6 0 0.595044 2.247029 -0.001199 5 6 0 -0.799781 2.246951 -0.001678 6 6 0 -1.497382 1.038745 -0.000682 7 1 0 -1.349759 -1.121548 0.000450 8 1 0 1.144668 -1.121744 0.001315 9 1 0 2.392378 1.038600 0.000634 10 1 0 1.145244 3.199172 -0.001258 11 1 0 -1.349903 3.199232 -0.002631 12 1 0 -2.596986 1.038928 -0.000862 13 1 0 -0.587792 3.136638 -0.407138 14 1 0 -2.268923 1.604442 -0.289455 15 1 0 -2.027050 -0.627704 -0.222638 16 1 0 0.439477 -1.327518 0.087734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 10 H 3.889745 3.413024 2.165678 1.099680 2.165606 11 H 3.413055 3.889707 3.413506 2.165528 1.099761 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 13 H 3.337598 3.534672 2.846771 1.534696 1.000439 14 H 2.321085 3.381224 3.617900 2.949291 1.629114 15 H 1.328690 2.671283 3.721102 3.897243 3.133474 16 H 1.698714 1.171991 2.516708 3.579036 3.784255 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 3.889760 4.320860 2.494768 0.000000 10 H 3.413344 4.989355 4.320917 2.494678 0.000000 11 H 2.165516 4.320781 4.989362 4.321228 2.495147 12 H 1.099604 2.494641 4.320704 4.989364 4.320988 13 H 2.322437 4.344982 4.615416 3.667350 1.781029 14 H 0.999339 2.891354 4.378269 4.704472 3.779254 15 H 1.762631 0.867394 3.217767 4.728400 4.975685 16 H 3.059157 1.803166 0.739666 3.069189 4.582243 11 12 13 14 15 11 H 0.000000 12 H 2.494420 0.000000 13 H 0.865076 2.932969 0.000000 14 H 1.862853 0.714644 2.277647 0.000000 15 H 3.892605 1.775296 4.034325 2.246207 0.000000 16 H 4.868420 3.850717 4.607479 4.009251 2.582600 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111078 0.725199 -0.014702 2 6 0 1.251413 -0.662608 0.013050 3 6 0 0.120098 -1.478292 0.010508 4 6 0 -1.152329 -0.906192 -0.018598 5 6 0 -1.292561 0.481298 -0.045863 6 6 0 -0.160784 1.297073 -0.044312 7 1 0 2.003158 1.368109 -0.013143 8 1 0 2.254274 -1.113167 0.035613 9 1 0 0.230642 -2.572195 0.031748 10 1 0 -2.044185 -1.549531 -0.020537 11 1 0 -2.295247 0.932485 -0.068797 12 1 0 -0.271575 2.390866 -0.066008 13 1 0 -2.162600 0.188156 0.351602 14 1 0 -0.805634 2.012807 0.221340 15 1 0 1.440288 1.996127 0.189695 16 1 0 2.389388 -0.392528 -0.062011 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1607935 4.9367972 2.5300854 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.099632864446 1.370427052621 -0.027783230089 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.364828788982 -1.252147351966 0.024660241696 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 C3 Shell 3 SP 6 bf 9 - 12 0.226952122308 -2.793566595526 0.019857421582 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 C4 Shell 4 SP 6 bf 13 - 16 -2.177586707447 -1.712454027410 -0.035144419634 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 C5 Shell 5 SP 6 bf 17 - 20 -2.442586376212 0.909522197522 -0.086668379278 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 C6 Shell 6 SP 6 bf 21 - 24 -0.303837099034 2.451111923101 -0.083737860830 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 25 - 25 3.785419318652 2.585352076563 -0.024836812676 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 H8 Shell 8 S 6 bf 26 - 26 4.259960841052 -2.103579867675 0.067298534634 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 0.435850590245 -4.860745046020 0.059994132140 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 28 - 28 -3.862950757289 -2.928188472769 -0.038808459030 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 H11 Shell 11 S 6 bf 29 - 29 -4.337388377267 1.762140509962 -0.130007675230 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 H12 Shell 12 S 6 bf 30 - 30 -0.513202216161 4.518081576578 -0.124736156787 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 31 - 31 -4.086721734292 0.355562959295 0.664432335058 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -1.522427627213 3.803653598399 0.418272699315 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.721749393602 3.772134114460 0.358472394381 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 4.515289010416 -0.741770638853 -0.117183632487 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 150.0206000912 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) = 0.791634068416 A.U. after 22 cycles NFock= 21 Conv=0.74D-08 -V/T= 1.0371 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=1.83D-02 Max=1.11D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.63D-03 Max=2.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=8.01D-04 Max=6.27D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.94D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.51D-05 Max=3.17D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-06 Max=4.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.47D-06 Max=9.87D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=3.06D-07 Max=1.83D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 38 RMS=5.48D-08 Max=3.29D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=9.99D-09 Max=5.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.15988 -1.06332 -0.99897 -0.85609 -0.82663 Alpha occ. eigenvalues -- -0.69607 -0.63117 -0.53026 -0.52005 -0.49645 Alpha occ. eigenvalues -- -0.43427 -0.42467 -0.40908 -0.34054 -0.32050 Alpha occ. eigenvalues -- -0.19927 -0.18875 Alpha virt. eigenvalues -- 0.10039 0.11989 0.12826 0.16080 0.16945 Alpha virt. eigenvalues -- 0.17898 0.19432 0.19891 0.21006 0.23294 Alpha virt. eigenvalues -- 0.24519 0.25300 0.26955 0.27246 0.27516 Alpha virt. eigenvalues -- 0.28050 0.30727 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15988 -1.06332 -0.99897 -0.85609 -0.82663 1 1 C 1S 0.28953 0.36597 -0.13256 -0.02985 0.38374 2 1PX -0.07446 0.10877 0.04738 -0.17940 0.05232 3 1PY 0.02322 -0.10736 -0.20239 0.03654 0.20072 4 1PZ 0.00561 0.00282 -0.00327 -0.00249 0.00179 5 2 C 1S 0.19178 0.48050 0.23521 -0.00279 -0.22578 6 1PX -0.02378 0.11459 -0.03367 -0.32765 -0.09673 7 1PY 0.06123 0.06833 -0.08125 -0.13248 0.22236 8 1PZ 0.00015 -0.00185 -0.00157 0.00111 0.00212 9 3 C 1S 0.12815 0.14439 0.30879 0.53325 -0.08774 10 1PX -0.01115 0.12733 -0.03392 -0.09156 -0.19109 11 1PY 0.07322 0.04453 0.06175 0.01464 0.03493 12 1PZ 0.00126 -0.00108 0.00137 -0.00154 -0.00073 13 4 C 1S 0.22676 -0.11928 0.39505 0.22703 0.24338 14 1PX 0.00575 0.09149 0.00692 0.26090 -0.05562 15 1PY 0.11396 -0.07986 0.04775 -0.18422 0.01296 16 1PZ 0.00911 -0.00721 0.01142 -0.00458 0.00306 17 5 C 1S 0.43898 -0.27547 0.22876 -0.17371 -0.01607 18 1PX 0.03091 0.09487 -0.14106 0.24882 -0.04191 19 1PY 0.04185 -0.00364 -0.23259 -0.02919 -0.23526 20 1PZ 0.03301 -0.02543 0.02445 -0.03053 0.00402 21 6 C 1S 0.46426 -0.03781 -0.32351 0.15889 -0.07455 22 1PX -0.06610 0.18289 -0.05755 0.05151 0.31527 23 1PY 0.00607 -0.03872 -0.18396 0.00990 -0.14465 24 1PZ 0.03019 -0.00704 -0.02088 0.00282 -0.01274 25 7 H 1S 0.14383 0.21471 -0.12796 -0.08728 0.33526 26 8 H 1S 0.09337 0.33489 0.13983 -0.17974 -0.25749 27 9 H 1S 0.03002 0.05384 0.11402 0.23635 -0.06880 28 10 H 1S 0.07781 -0.06705 0.16912 0.05424 0.13277 29 11 H 1S 0.22815 -0.18934 0.14662 -0.23451 -0.03278 30 12 H 1S 0.27664 -0.05356 -0.28540 0.09498 -0.17028 31 13 H 1S 0.24501 -0.20866 0.24307 -0.23393 0.06235 32 14 H 1S 0.32421 -0.10420 -0.25831 0.07037 -0.24494 33 15 H 1S 0.15255 0.13928 -0.17286 -0.01870 0.29338 34 16 H 1S 0.10868 0.35471 0.10939 -0.22247 -0.16580 6 7 8 9 10 O O O O O Eigenvalues -- -0.69607 -0.63117 -0.53026 -0.52005 -0.49645 1 1 C 1S -0.15243 -0.07755 -0.11721 0.09183 -0.16369 2 1PX 0.26051 -0.04788 -0.01960 0.35191 0.36873 3 1PY 0.24374 -0.12886 0.34699 -0.26362 0.06154 4 1PZ 0.01580 -0.01144 -0.03270 0.00656 0.05211 5 2 C 1S -0.12787 -0.06880 -0.23633 -0.07617 0.05012 6 1PX 0.21844 0.27524 0.28244 0.03737 -0.13169 7 1PY -0.19690 0.19487 -0.26466 0.39684 -0.16339 8 1PZ 0.00820 -0.01552 -0.01862 -0.00605 0.03113 9 3 C 1S 0.14920 -0.26289 0.03381 0.09136 0.01499 10 1PX -0.11653 -0.32481 -0.08519 -0.31111 0.03571 11 1PY -0.23917 0.12051 -0.23371 -0.10307 0.37116 12 1PZ 0.00732 -0.01623 -0.01534 -0.00974 0.00726 13 4 C 1S 0.17253 0.39103 -0.01511 -0.03565 0.07853 14 1PX -0.11924 -0.08604 0.12399 0.23292 0.24197 15 1PY -0.25187 -0.06399 0.13979 -0.23858 0.30606 16 1PZ 0.01309 -0.01695 -0.03561 -0.00527 -0.00348 17 5 C 1S -0.17912 -0.06887 0.24513 0.07517 0.06658 18 1PX -0.25725 0.28364 0.32648 0.04936 0.10820 19 1PY -0.03057 -0.18748 0.05049 0.35814 -0.24356 20 1PZ 0.02145 -0.03963 -0.06067 -0.02419 -0.00589 21 6 C 1S -0.14520 0.10314 0.12109 -0.11850 -0.19833 22 1PX 0.00236 -0.07761 -0.13541 -0.39340 -0.26848 23 1PY 0.38902 0.02356 -0.33595 -0.07856 0.18782 24 1PZ 0.02335 -0.00302 -0.05542 -0.00390 0.02507 25 7 H 1S 0.19090 -0.16465 0.12893 0.15022 0.24454 26 8 H 1S 0.14977 0.13990 0.21289 -0.16634 -0.03543 27 9 H 1S 0.20866 -0.22852 0.17764 0.10267 -0.26700 28 10 H 1S 0.22948 0.26198 -0.13537 -0.05231 -0.23552 29 11 H 1S 0.05539 -0.29001 -0.08340 0.11785 -0.14005 30 12 H 1S 0.20682 0.10238 -0.22866 -0.09477 0.09795 31 13 H 1S 0.06924 -0.18153 -0.09878 -0.05743 -0.06280 32 14 H 1S 0.13913 0.09601 -0.14839 0.05109 0.09733 33 15 H 1S 0.18533 -0.15690 0.12699 -0.03013 0.17279 34 16 H 1S 0.11667 0.18469 0.13380 0.00462 -0.04893 11 12 13 14 15 O O O O O Eigenvalues -- -0.43427 -0.42467 -0.40908 -0.34054 -0.32050 1 1 C 1S -0.01134 -0.01250 -0.07550 -0.01405 -0.02556 2 1PX -0.06375 -0.19098 -0.07692 -0.04714 -0.06725 3 1PY -0.00033 0.08038 0.20089 -0.03024 -0.00803 4 1PZ 0.37126 -0.09450 0.06034 0.30598 0.45168 5 2 C 1S -0.03512 -0.11585 0.06515 0.01648 0.00769 6 1PX 0.07348 0.16504 -0.08500 0.02793 0.00616 7 1PY 0.05105 0.05798 -0.28042 0.05046 0.02320 8 1PZ 0.38554 -0.10395 0.07266 0.62477 -0.09510 9 3 C 1S 0.00673 0.07101 -0.03741 -0.00220 -0.00296 10 1PX -0.09227 -0.39610 -0.04132 -0.02959 -0.00245 11 1PY -0.04280 0.14420 0.41604 -0.02791 -0.02190 12 1PZ 0.31964 -0.06468 0.03263 0.23969 -0.44567 13 4 C 1S -0.02859 -0.02186 0.04842 0.02501 0.00284 14 1PX 0.09470 0.51854 0.01863 0.00769 0.00782 15 1PY 0.01583 0.00062 -0.40967 0.05137 0.00082 16 1PZ 0.35580 -0.02693 0.03509 -0.14279 -0.50000 17 5 C 1S -0.04155 -0.05407 -0.04393 0.04848 0.00664 18 1PX 0.03425 -0.25084 -0.03052 -0.06692 -0.04653 19 1PY -0.03342 -0.04213 0.42507 -0.02125 -0.03009 20 1PZ 0.46455 -0.01498 0.00335 -0.55718 -0.12444 21 6 C 1S -0.00159 0.00610 0.04094 -0.00024 -0.03391 22 1PX 0.03473 0.30489 -0.04319 0.03814 0.01519 23 1PY -0.04316 0.11937 -0.14998 0.04552 -0.03067 24 1PZ 0.43721 -0.06710 0.02391 -0.24728 0.53227 25 7 H 1S -0.05594 -0.14541 0.06131 -0.05211 -0.04212 26 8 H 1S 0.03870 0.12412 0.10469 0.01877 0.00573 27 9 H 1S 0.03540 -0.11442 -0.38988 0.02839 0.01223 28 10 H 1S -0.08901 -0.35970 0.22566 -0.02005 -0.00275 29 11 H 1S -0.08148 0.19730 0.16482 0.11997 0.04326 30 12 H 1S -0.06408 0.07570 -0.16339 0.05984 -0.08453 31 13 H 1S 0.09786 0.10012 -0.02049 -0.12489 -0.05050 32 14 H 1S 0.04369 -0.03942 -0.07555 -0.05238 0.07801 33 15 H 1S 0.02108 -0.06522 0.11024 0.05196 0.08937 34 16 H 1S 0.01919 0.13054 -0.00567 -0.02429 0.00634 16 17 18 19 20 O O V V V Eigenvalues -- -0.19927 -0.18875 0.10039 0.11989 0.12826 1 1 C 1S -0.05811 -0.15046 -0.23598 0.04526 -0.12999 2 1PX -0.02471 -0.14696 -0.29008 0.11489 -0.15122 3 1PY -0.04686 -0.09078 -0.17801 0.20635 0.06643 4 1PZ 0.17005 0.56252 -0.32382 0.22856 -0.17220 5 2 C 1S 0.02998 0.03496 0.03983 -0.25426 -0.23091 6 1PX 0.00874 -0.01921 -0.06684 -0.31127 -0.40801 7 1PY 0.03026 0.09835 0.14180 0.09391 0.22842 8 1PZ 0.29401 -0.49448 -0.03393 -0.18151 0.25157 9 3 C 1S -0.00680 -0.00777 -0.02287 0.09109 0.04688 10 1PX -0.01087 -0.00838 -0.05036 0.06860 0.02868 11 1PY -0.01252 -0.01608 -0.00936 0.08049 0.04509 12 1PZ -0.37053 0.04370 0.39906 0.40322 -0.41136 13 4 C 1S -0.04837 -0.00103 -0.03770 -0.06191 -0.01679 14 1PX 0.02493 -0.01997 -0.01337 -0.04059 -0.08913 15 1PY -0.07586 0.01899 -0.02556 0.00200 0.09493 16 1PZ -0.29661 0.35939 -0.37264 -0.35369 0.32502 17 5 C 1S -0.00570 0.01782 -0.00290 0.00751 -0.02772 18 1PX 0.07803 0.01915 -0.04410 0.00306 -0.05020 19 1PY 0.02037 0.02816 -0.02332 0.02292 0.02292 20 1PZ 0.52140 -0.10015 0.08857 0.09399 -0.08017 21 6 C 1S 0.02721 -0.02307 -0.08227 0.05848 -0.03933 22 1PX -0.03817 -0.04622 -0.11530 0.01465 -0.07874 23 1PY 0.02237 0.03539 -0.01239 0.03794 0.05262 24 1PZ -0.50929 -0.28179 0.10337 -0.09038 0.04839 25 7 H 1S -0.02052 -0.07821 -0.06259 0.02700 -0.00676 26 8 H 1S 0.00651 -0.01665 0.02778 -0.03657 0.07789 27 9 H 1S -0.00524 0.02564 0.03272 -0.01147 0.04742 28 10 H 1S 0.00051 0.00276 -0.00084 0.03466 0.01693 29 11 H 1S -0.13553 0.01195 -0.05633 -0.08008 0.01391 30 12 H 1S 0.10587 0.06786 -0.03403 0.00443 -0.09436 31 13 H 1S 0.19736 -0.01650 0.02676 0.08449 -0.07741 32 14 H 1S -0.13813 -0.11892 0.02026 -0.04692 0.04524 33 15 H 1S 0.11415 0.34609 0.58022 -0.32314 0.14293 34 16 H 1S -0.02572 0.04763 0.06070 0.47721 0.47377 21 22 23 24 25 V V V V V Eigenvalues -- 0.16080 0.16945 0.17898 0.19432 0.19891 1 1 C 1S 0.10530 -0.09839 0.10132 0.00825 -0.17433 2 1PX -0.14216 0.09028 0.06443 -0.12246 -0.00270 3 1PY -0.12014 -0.15089 -0.03832 0.03308 -0.22274 4 1PZ 0.08095 -0.03663 0.01499 0.07127 -0.01419 5 2 C 1S -0.15374 -0.11781 -0.11127 0.00586 -0.03416 6 1PX -0.24666 -0.06018 -0.28833 0.06023 -0.11176 7 1PY -0.09443 -0.07518 0.08043 0.00398 -0.01903 8 1PZ -0.03811 0.02005 -0.05581 -0.02499 0.00440 9 3 C 1S -0.05729 -0.04144 -0.08062 -0.04924 -0.05978 10 1PX -0.14109 0.06226 -0.12898 0.08814 -0.00984 11 1PY -0.08056 -0.02659 -0.01213 0.00377 -0.08285 12 1PZ 0.00833 -0.00190 0.05339 0.04615 -0.00386 13 4 C 1S -0.11179 -0.01367 0.09610 0.09952 -0.12433 14 1PX -0.03245 0.04052 -0.07560 0.02698 0.05359 15 1PY -0.16164 -0.01444 0.22946 0.07501 -0.20010 16 1PZ 0.02150 -0.00818 -0.07069 -0.06182 0.02157 17 5 C 1S -0.10798 -0.02308 0.07914 -0.29560 -0.19644 18 1PX -0.19435 0.26876 0.06748 0.10884 0.39025 19 1PY -0.20727 -0.03541 0.20843 -0.21752 -0.24670 20 1PZ -0.10186 0.08719 0.16258 0.21001 -0.16220 21 6 C 1S -0.14232 -0.22535 -0.01870 -0.03333 0.31757 22 1PX -0.16182 0.20199 0.05632 -0.05770 -0.02554 23 1PY -0.40950 -0.35180 0.29534 -0.04214 0.26115 24 1PZ -0.09765 0.10863 0.01499 -0.23111 0.10099 25 7 H 1S 0.21866 0.04349 -0.04102 0.09284 0.26468 26 8 H 1S 0.41500 -0.03007 0.58761 -0.06352 0.09945 27 9 H 1S -0.04191 -0.00104 0.09363 0.04626 -0.04539 28 10 H 1S -0.08647 0.08124 0.02914 0.00865 -0.01893 29 11 H 1S -0.18583 0.40309 0.15628 0.52573 0.21960 30 12 H 1S 0.13328 0.61232 -0.04572 -0.35145 -0.14718 31 13 H 1S 0.18329 -0.15780 -0.27983 -0.26635 0.40152 32 14 H 1S 0.32107 -0.17130 -0.18360 0.45180 -0.24741 33 15 H 1S -0.09776 0.02634 -0.03020 -0.03448 -0.05483 34 16 H 1S -0.16955 0.12482 -0.33520 0.02711 -0.02685 26 27 28 29 30 V V V V V Eigenvalues -- 0.21006 0.23294 0.24519 0.25300 0.26955 1 1 C 1S -0.21852 -0.12209 -0.21488 0.00566 0.01805 2 1PX -0.29677 -0.30765 0.04667 0.01438 -0.01273 3 1PY -0.31643 0.40487 -0.09207 -0.22201 -0.08966 4 1PZ 0.04075 -0.01438 0.01147 0.00638 -0.00715 5 2 C 1S 0.04481 0.13296 -0.10309 -0.29704 -0.25025 6 1PX 0.03347 0.16429 0.12312 0.09147 0.25445 7 1PY 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0.00000 0.00000 0.00000 0.00000 0.77212 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.70681 32 14 H 1S 0.00000 0.72307 33 15 H 1S 0.00000 0.00000 0.85035 34 16 H 1S 0.00000 0.00000 0.00000 0.63124 Gross orbital populations: 1 1 1 C 1S 0.98910 2 1PX 0.92058 3 1PY 0.84516 4 1PZ 1.59532 5 2 C 1S 0.96113 6 1PX 0.78930 7 1PY 1.02251 8 1PZ 1.79348 9 3 C 1S 1.06474 10 1PX 0.90995 11 1PY 0.96943 12 1PZ 1.00681 13 4 C 1S 1.05888 14 1PX 1.01750 15 1PY 0.94051 16 1PZ 1.23628 17 5 C 1S 0.93537 18 1PX 0.87802 19 1PY 1.04885 20 1PZ 1.66694 21 6 C 1S 0.91266 22 1PX 0.99142 23 1PY 0.81195 24 1PZ 1.77061 25 7 H 1S 0.80955 26 8 H 1S 0.76768 27 9 H 1S 0.90907 28 10 H 1S 0.89238 29 11 H 1S 0.80122 30 12 H 1S 0.77212 31 13 H 1S 0.70681 32 14 H 1S 0.72307 33 15 H 1S 0.85035 34 16 H 1S 0.63124 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.350168 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.566420 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.950930 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.253173 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.529184 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.486633 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 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 0.809552 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.767682 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.909066 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892385 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.801219 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772119 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.706809 0.000000 0.000000 0.000000 14 H 0.000000 0.723073 0.000000 0.000000 15 H 0.000000 0.000000 0.850353 0.000000 16 H 0.000000 0.000000 0.000000 0.631235 Mulliken charges: 1 1 C -0.350168 2 C -0.566420 3 C 0.049070 4 C -0.253173 5 C -0.529184 6 C -0.486633 7 H 0.190448 8 H 0.232318 9 H 0.090934 10 H 0.107615 11 H 0.198781 12 H 0.227881 13 H 0.293191 14 H 0.276927 15 H 0.149647 16 H 0.368765 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010073 2 C 0.034663 3 C 0.140005 4 C -0.145558 5 C -0.037211 6 C 0.018175 APT charges: 1 1 C -0.350168 2 C -0.566420 3 C 0.049070 4 C -0.253173 5 C -0.529184 6 C -0.486633 7 H 0.190448 8 H 0.232318 9 H 0.090934 10 H 0.107615 11 H 0.198781 12 H 0.227881 13 H 0.293191 14 H 0.276927 15 H 0.149647 16 H 0.368765 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010073 2 C 0.034663 3 C 0.140005 4 C -0.145558 5 C -0.037211 6 C 0.018175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1015 Y= 3.6884 Z= 2.1567 Tot= 4.7615 N-N= 1.500206000912D+02 E-N=-2.569298896811D+02 KE=-2.133610834860D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159883 -1.212372 2 O -1.063315 -1.093256 3 O -0.998975 -1.033379 4 O -0.856095 -0.876428 5 O -0.826633 -0.842764 6 O -0.696070 -0.715928 7 O -0.631173 -0.665498 8 O -0.530256 -0.552296 9 O -0.520048 -0.495385 10 O -0.496446 -0.529718 11 O -0.434269 -0.464470 12 O -0.424667 -0.451197 13 O -0.409078 -0.442073 14 O -0.340538 -0.377862 15 O -0.320500 -0.373086 16 O -0.199268 -0.271646 17 O -0.188753 -0.270695 18 V 0.100392 -0.276194 19 V 0.119886 -0.256863 20 V 0.128257 -0.237635 21 V 0.160797 -0.229843 22 V 0.169452 -0.242134 23 V 0.178981 -0.228491 24 V 0.194324 -0.246554 25 V 0.198915 -0.214913 26 V 0.210063 -0.214580 27 V 0.232941 -0.158913 28 V 0.245189 -0.181030 29 V 0.252998 -0.184603 30 V 0.269546 -0.200970 31 V 0.272462 -0.182037 32 V 0.275163 -0.181825 33 V 0.280500 -0.184544 34 V 0.307268 -0.161409 Total kinetic energy from orbitals=-2.133610834860D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 58.127 -1.971 46.630 -0.537 0.800 10.407 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 -0.039387412 0.029896386 0.019799033 2 6 0.004185615 0.073076342 -0.034673244 3 6 0.013485157 0.054988510 0.002305812 4 6 0.149646413 -0.063320062 0.037178582 5 6 0.026439119 -0.011290433 0.060121744 6 6 0.082668497 -0.028733544 0.035193569 7 1 0.019973109 -0.085915611 0.038867491 8 1 0.199284695 -0.021407837 -0.022743260 9 1 -0.007900408 -0.000637183 -0.000425182 10 1 0.000580885 -0.007433970 0.001468946 11 1 -0.116471219 0.050485468 0.084871740 12 1 -0.171451434 -0.174987452 0.121934591 13 1 0.055809651 0.100073281 -0.150461992 14 1 -0.030502321 0.199158065 -0.167907114 15 1 -0.069941141 -0.004482980 -0.062813279 16 1 -0.116419206 -0.109468978 0.037282563 ------------------------------------------------------------------- Cartesian Forces: Max 0.199284695 RMS 0.084456135 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.184806006 RMS 0.060211871 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.16875 -0.10480 -0.10209 -0.07414 -0.04522 Eigenvalues --- -0.03585 -0.00746 -0.00363 -0.00230 -0.00087 Eigenvalues --- 0.00201 0.00683 0.00862 0.01615 0.02048 Eigenvalues --- 0.02199 0.07876 0.08409 0.09278 0.10903 Eigenvalues --- 0.11543 0.12081 0.13851 0.13978 0.14619 Eigenvalues --- 0.15248 0.17297 0.20509 0.22844 0.25705 Eigenvalues --- 0.27004 0.27524 0.50697 0.54169 0.57036 Eigenvalues --- 0.58621 0.63044 0.67002 0.68499 0.78486 Eigenvalues --- 1.04227 1.29056 RFO step: Lambda=-3.31573808D-01 EMin=-1.68750347D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.04716179 RMS(Int)= 0.00446551 Iteration 2 RMS(Cart)= 0.00271720 RMS(Int)= 0.00268956 Iteration 3 RMS(Cart)= 0.00004849 RMS(Int)= 0.00268918 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00268918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.11268 0.00000 0.04098 0.04096 2.67743 R2 2.63584 0.08362 0.00000 0.03984 0.04087 2.67672 R3 2.07796 0.06444 0.00000 0.04483 0.04483 2.12279 R4 2.51086 0.07666 0.00000 -0.03846 -0.03846 2.47240 R5 2.63562 0.04330 0.00000 0.01710 0.01605 2.65167 R6 2.07805 0.11810 0.00000 0.06847 0.06847 2.14651 R7 2.21474 0.12644 0.00000 0.04820 0.04820 2.26294 R8 2.63697 -0.02661 0.00000 -0.01875 -0.01979 2.61718 R9 2.07809 -0.00790 0.00000 -0.00514 -0.00514 2.07295 R10 2.63584 0.13019 0.00000 0.04082 0.04082 2.67666 R11 2.07809 -0.00615 0.00000 -0.00735 -0.00735 2.07074 R12 2.63643 0.12388 0.00000 0.03229 0.03333 2.66976 R13 2.07825 0.10190 0.00000 0.03532 0.03532 2.11356 R14 1.89056 0.16180 0.00000 0.09182 0.09182 1.98237 R15 2.07795 0.17140 0.00000 0.09156 0.09156 2.16951 R16 1.88848 0.18481 0.00000 0.07349 0.07349 1.96197 A1 2.09437 -0.00914 0.00000 -0.01976 -0.01822 2.07615 A2 2.09435 -0.04037 0.00000 -0.03402 -0.03486 2.05949 A3 2.74791 -0.00945 0.00000 -0.00749 -0.00790 2.74001 A4 2.09447 0.04951 0.00000 0.05379 0.05233 2.14680 A5 1.40709 0.01586 0.00000 0.02705 0.02592 1.43300 A6 0.70674 0.03658 0.00000 0.03502 0.03560 0.74234 A7 2.09455 0.00170 0.00000 0.00373 0.00355 2.09810 A8 2.09406 0.09897 0.00000 0.04290 0.04124 2.13530 A9 1.43757 -0.03928 0.00000 0.02449 0.02493 1.46250 A10 2.09458 -0.10065 0.00000 -0.04656 -0.04605 2.04853 A11 2.74468 0.03757 0.00000 -0.03165 -0.03251 2.71217 A12 0.66036 0.13787 0.00000 0.02645 0.02848 0.68884 A13 2.09429 0.02869 0.00000 0.01379 0.01340 2.10769 A14 2.09462 -0.01501 0.00000 -0.00960 -0.00941 2.08521 A15 2.09427 -0.01368 0.00000 -0.00419 -0.00399 2.09028 A16 2.09429 0.01164 0.00000 0.00418 0.00486 2.09915 A17 2.09407 -0.01021 0.00000 -0.00090 -0.00125 2.09282 A18 2.09483 -0.00143 0.00000 -0.00328 -0.00362 2.09121 A19 2.09448 -0.02025 0.00000 -0.01064 -0.01013 2.08434 A20 2.09459 0.06834 0.00000 0.02613 0.02367 2.11826 A21 1.35737 0.04393 0.00000 0.05835 0.05710 1.41448 A22 2.09411 -0.04810 0.00000 -0.01550 -0.01418 2.07993 A23 2.63910 -0.04130 0.00000 -0.08450 -0.08464 2.55446 A24 0.84411 0.04842 0.00000 0.02219 0.02716 0.87127 A25 2.09440 -0.01264 0.00000 0.00870 0.00641 2.10080 A26 2.09453 -0.11353 0.00000 -0.03312 -0.02646 2.06808 A27 2.63911 0.02330 0.00000 -0.12186 -0.12311 2.51600 A28 2.09426 0.12618 0.00000 0.02445 0.01722 2.11147 A29 1.46622 -0.01544 0.00000 0.07359 0.07276 1.53897 A30 0.68851 0.13931 0.00000 0.02657 0.04445 0.73296 D1 0.00056 -0.00327 0.00000 -0.01823 -0.01745 -0.01688 D2 3.14078 0.00512 0.00000 0.03796 0.03918 -3.10323 D3 3.06656 -0.00017 0.00000 -0.04122 -0.04179 3.02476 D4 -3.14112 0.00756 0.00000 0.02312 0.02292 -3.11820 D5 -0.00091 0.01596 0.00000 0.07931 0.07954 0.07864 D6 -0.07513 0.01066 0.00000 0.00013 -0.00143 -0.07655 D7 2.68953 -0.01594 0.00000 -0.01372 -0.01296 2.67657 D8 -0.45345 -0.00754 0.00000 0.04248 0.04367 -0.40978 D9 -0.52767 -0.01284 0.00000 -0.03670 -0.03730 -0.56497 D10 0.00026 0.00104 0.00000 0.01743 0.01762 0.01788 D11 3.14140 0.03339 0.00000 0.10124 0.09808 -3.04370 D12 2.49892 -0.02944 0.00000 -0.07015 -0.06501 2.43391 D13 -3.14124 -0.00979 0.00000 -0.02391 -0.02487 3.11707 D14 -0.00010 0.02256 0.00000 0.05989 0.05558 0.05548 D15 -0.64258 -0.04027 0.00000 -0.11150 -0.10750 -0.75008 D16 -2.97047 0.00900 0.00000 0.01817 0.01859 -2.95188 D17 0.17067 0.04135 0.00000 0.10198 0.09904 0.26971 D18 -0.47181 -0.02147 0.00000 -0.06941 -0.06404 -0.53585 D19 -0.00099 0.00307 0.00000 0.00809 0.00720 0.00621 D20 3.14093 0.00078 0.00000 0.00876 0.00815 -3.13411 D21 -3.14120 -0.00549 0.00000 -0.04819 -0.04674 3.09524 D22 0.00072 -0.00777 0.00000 -0.04752 -0.04579 -0.04507 D23 -2.94771 0.01165 0.00000 0.05374 0.05289 -2.89482 D24 0.19421 0.00936 0.00000 0.05441 0.05384 0.24805 D25 0.00060 -0.00067 0.00000 0.00282 0.00314 0.00373 D26 -3.14153 -0.00228 0.00000 0.00652 0.00733 -3.13420 D27 -3.14132 0.00161 0.00000 0.00215 0.00218 -3.13914 D28 -0.00026 0.00001 0.00000 0.00585 0.00637 0.00611 D29 0.00023 -0.00154 0.00000 -0.00360 -0.00294 -0.00271 D30 -3.14158 -0.03294 0.00000 -0.04274 -0.04171 3.09989 D31 -2.71470 0.03000 0.00000 0.06693 0.06800 -2.64670 D32 -3.14083 0.00007 0.00000 -0.00731 -0.00713 3.13522 D33 0.00054 -0.03133 0.00000 -0.04645 -0.04590 -0.04536 D34 0.42742 0.03162 0.00000 0.06322 0.06381 0.49123 D35 -0.00066 0.00137 0.00000 -0.00652 -0.00757 -0.00823 D36 3.14138 -0.03091 0.00000 -0.09030 -0.09004 3.05134 D37 -2.84768 0.00134 0.00000 0.09389 0.09714 -2.75054 D38 3.14116 0.03275 0.00000 0.03261 0.03033 -3.11169 D39 0.00001 0.00046 0.00000 -0.05117 -0.05213 -0.05212 D40 0.29414 0.03272 0.00000 0.13302 0.13505 0.42918 D41 2.14408 -0.00446 0.00000 -0.02824 -0.02882 2.11526 D42 -0.99706 -0.03674 0.00000 -0.11202 -0.11129 -1.10835 D43 -0.70294 -0.00449 0.00000 0.07217 0.07589 -0.62705 Item Value Threshold Converged? Maximum Force 0.184806 0.000450 NO RMS Force 0.060212 0.000300 NO Maximum Displacement 0.190149 0.001800 NO RMS Displacement 0.047524 0.001200 NO Predicted change in Energy=-1.487223D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823264 -0.176939 -0.009040 2 6 0 0.593507 -0.174990 0.004501 3 6 0 1.297909 1.038586 0.010451 4 6 0 0.624243 2.248657 0.010617 5 6 0 -0.791888 2.277503 0.009318 6 6 0 -1.510856 1.061361 0.004513 7 1 0 -1.349476 -1.169222 0.009771 8 1 0 1.202995 -1.132380 -0.042045 9 1 0 2.394789 1.025969 0.013797 10 1 0 1.188364 3.188079 0.008283 11 1 0 -1.354555 3.243289 0.049244 12 1 0 -2.655526 1.051260 0.092063 13 1 0 -0.609577 3.186220 -0.482061 14 1 0 -2.319498 1.579353 -0.390077 15 1 0 -2.024642 -0.635830 -0.249569 16 1 0 0.464568 -1.359632 0.122826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416837 0.000000 3 C 2.444843 1.403205 0.000000 4 C 2.824744 2.423850 1.384954 0.000000 5 C 2.454711 2.816747 2.429438 1.416425 0.000000 6 C 1.416458 2.440678 2.808863 2.443022 1.412777 7 H 1.123334 2.182592 3.447182 3.946829 3.491535 8 H 2.240465 1.135886 2.173674 3.430618 3.950886 9 H 3.435604 2.164950 1.096958 2.151699 3.423634 10 H 3.920497 3.415275 2.152284 1.095788 2.179575 11 H 3.461737 3.934664 3.449316 2.215045 1.118450 12 H 2.208139 3.473841 3.954297 3.492460 2.232412 13 H 3.402977 3.603039 2.914344 1.626059 1.049026 14 H 2.338476 3.423304 3.679468 3.045346 1.726419 15 H 1.308337 2.670511 3.729695 3.924863 3.173990 16 H 1.753472 1.197498 2.541365 3.613563 3.849716 6 7 8 9 10 6 C 0.000000 7 H 2.236419 0.000000 8 H 3.489936 2.553263 0.000000 9 H 3.905817 4.340323 2.466164 0.000000 10 H 3.436384 5.042490 4.320777 2.475926 0.000000 11 H 2.187976 4.412690 5.069109 4.356069 2.543847 12 H 1.148058 2.577417 4.435589 5.050985 4.398693 13 H 2.358831 4.445135 4.704183 3.733467 1.863608 14 H 1.038229 2.942020 4.458989 4.763807 3.879663 15 H 1.791365 0.898673 3.272196 4.728881 5.001217 16 H 3.126900 1.827511 0.790000 3.070624 4.606373 11 12 13 14 15 11 H 0.000000 12 H 2.549382 0.000000 13 H 0.916805 3.012238 0.000000 14 H 1.973019 0.790098 2.348257 0.000000 15 H 3.947894 1.833303 4.082221 2.239133 0.000000 16 H 4.949899 3.943138 4.710037 4.080653 2.618919 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107358 0.769676 -0.006555 2 6 0 1.272775 -0.637364 0.010950 3 6 0 0.150983 -1.480306 0.006990 4 6 0 -1.130007 -0.954608 -0.021363 5 6 0 -1.325758 0.447903 -0.051434 6 6 0 -0.203122 1.305587 -0.048910 7 1 0 2.030784 1.409041 -0.025896 8 1 0 2.294669 -1.128278 0.081461 9 1 0 0.292978 -2.567835 0.027836 10 1 0 -1.996250 -1.625695 -0.017077 11 1 0 -2.350554 0.891478 -0.114394 12 1 0 -0.326963 2.441386 -0.161420 13 1 0 -2.213215 0.169505 0.433717 14 1 0 -0.818227 2.055204 0.322087 15 1 0 1.417977 2.021558 0.212648 16 1 0 2.435426 -0.371689 -0.097031 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0367114 4.8290773 2.4763022 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 148.5601214346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.000278 -0.000073 -0.011081 Ang= 1.27 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) = 0.645099798347 A.U. after 18 cycles NFock= 17 Conv=0.83D-08 -V/T= 1.0304 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 -0.037818326 0.026495124 0.005752104 2 6 -0.008426310 0.049306029 -0.029884784 3 6 0.009651353 0.041424188 0.006186321 4 6 0.105380351 -0.051305642 0.035770259 5 6 0.031368134 0.004396607 0.050719625 6 6 0.041253874 -0.002807500 0.028472742 7 1 0.016308338 -0.063671694 0.042109913 8 1 0.136675107 -0.015450777 -0.036280373 9 1 -0.005978627 -0.001088985 -0.000937454 10 1 -0.001002397 -0.005732928 0.001095635 11 1 -0.077366459 0.032348402 0.083359911 12 1 -0.097242669 -0.099778326 0.132808504 13 1 0.026947307 0.061486864 -0.134390122 14 1 -0.027071984 0.104952186 -0.172847448 15 1 -0.044157143 -0.003112296 -0.059754892 16 1 -0.068520548 -0.077461251 0.047820056 ------------------------------------------------------------------- Cartesian Forces: Max 0.172847448 RMS 0.062692505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.139140590 RMS 0.043367090 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.47D-01 DEPred=-1.49D-01 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 4.78D-01 DXNew= 5.0454D-01 1.4327D+00 Trust test= 9.85D-01 RLast= 4.78D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09268628 RMS(Int)= 0.01841018 Iteration 2 RMS(Cart)= 0.01153020 RMS(Int)= 0.01358051 Iteration 3 RMS(Cart)= 0.00079990 RMS(Int)= 0.01356647 Iteration 4 RMS(Cart)= 0.00006120 RMS(Int)= 0.01356641 Iteration 5 RMS(Cart)= 0.00000461 RMS(Int)= 0.01356641 Iteration 6 RMS(Cart)= 0.00000035 RMS(Int)= 0.01356641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67743 0.07840 0.08193 0.00000 0.08202 2.75945 R2 2.67672 0.05899 0.08175 0.00000 0.08654 2.76326 R3 2.12279 0.04931 0.08966 0.00000 0.08966 2.21245 R4 2.47240 0.05262 -0.07692 0.00000 -0.07692 2.39547 R5 2.65167 0.03002 0.03210 0.00000 0.02733 2.67901 R6 2.14651 0.08785 0.13693 0.00000 0.13693 2.28345 R7 2.26294 0.08873 0.09640 0.00000 0.09640 2.35935 R8 2.61718 -0.02182 -0.03958 0.00000 -0.04453 2.57266 R9 2.07295 -0.00597 -0.01029 0.00000 -0.01029 2.06266 R10 2.67666 0.09011 0.08164 0.00000 0.08130 2.75796 R11 2.07074 -0.00543 -0.01471 0.00000 -0.01471 2.05603 R12 2.66976 0.08557 0.06667 0.00000 0.07138 2.74114 R13 2.11356 0.06983 0.07063 0.00000 0.07063 2.18420 R14 1.98237 0.12090 0.18363 0.00000 0.18363 2.16600 R15 2.16951 0.10796 0.18313 0.00000 0.18313 2.35264 R16 1.96197 0.13914 0.14698 0.00000 0.14698 2.10895 A1 2.07615 -0.00699 -0.03644 0.00000 -0.02925 2.04690 A2 2.05949 -0.03153 -0.06972 0.00000 -0.07361 1.98588 A3 2.74001 -0.01333 -0.01580 0.00000 -0.01739 2.72263 A4 2.14680 0.03806 0.10466 0.00000 0.09681 2.24361 A5 1.43300 0.01745 0.05183 0.00000 0.04613 1.47913 A6 0.74234 0.02537 0.07119 0.00000 0.07395 0.81629 A7 2.09810 0.00096 0.00710 0.00000 0.00576 2.10385 A8 2.13530 0.07022 0.08249 0.00000 0.07274 2.20805 A9 1.46250 -0.01779 0.04987 0.00000 0.05134 1.51384 A10 2.04853 -0.07169 -0.09209 0.00000 -0.08800 1.96053 A11 2.71217 0.01613 -0.06502 0.00000 -0.06906 2.64311 A12 0.68884 0.08865 0.05697 0.00000 0.06897 0.75781 A13 2.10769 0.02000 0.02680 0.00000 0.02528 2.13297 A14 2.08521 -0.01121 -0.01882 0.00000 -0.01806 2.06715 A15 2.09028 -0.00880 -0.00799 0.00000 -0.00722 2.08306 A16 2.09915 0.00876 0.00972 0.00000 0.01261 2.11176 A17 2.09282 -0.00655 -0.00249 0.00000 -0.00402 2.08880 A18 2.09121 -0.00221 -0.00724 0.00000 -0.00868 2.08253 A19 2.08434 -0.01470 -0.02027 0.00000 -0.01788 2.06646 A20 2.11826 0.04538 0.04734 0.00000 0.03662 2.15488 A21 1.41448 0.04096 0.11421 0.00000 0.10698 1.52146 A22 2.07993 -0.03167 -0.02837 0.00000 -0.02348 2.05645 A23 2.55446 -0.04642 -0.16928 0.00000 -0.16812 2.38634 A24 0.87127 0.03828 0.05431 0.00000 0.08065 0.95191 A25 2.10080 -0.00808 0.01282 0.00000 0.00251 2.10332 A26 2.06808 -0.07110 -0.05292 0.00000 -0.03240 2.03567 A27 2.51600 -0.00976 -0.24622 0.00000 -0.23916 2.27684 A28 2.11147 0.07681 0.03444 0.00000 0.00962 2.12109 A29 1.53897 0.00525 0.14551 0.00000 0.13121 1.67018 A30 0.73296 0.08548 0.08890 0.00000 0.18294 0.91590 D1 -0.01688 -0.00335 -0.03489 0.00000 -0.02947 -0.04636 D2 -3.10323 0.01024 0.07835 0.00000 0.08485 -3.01838 D3 3.02476 -0.00498 -0.08359 0.00000 -0.08579 2.93898 D4 -3.11820 0.00813 0.04584 0.00000 0.04453 -3.07367 D5 0.07864 0.02172 0.15909 0.00000 0.15885 0.23749 D6 -0.07655 0.00651 -0.00285 0.00000 -0.01179 -0.08834 D7 2.67657 -0.01507 -0.02592 0.00000 -0.02130 2.65527 D8 -0.40978 -0.00148 0.08733 0.00000 0.09303 -0.31675 D9 -0.56497 -0.01669 -0.07461 0.00000 -0.07761 -0.64258 D10 0.01788 0.00302 0.03524 0.00000 0.03328 0.05117 D11 -3.04370 0.03292 0.19615 0.00000 0.17910 -2.86461 D12 2.43391 -0.02740 -0.13001 0.00000 -0.09931 2.33460 D13 3.11707 -0.01083 -0.04975 0.00000 -0.05813 3.05894 D14 0.05548 0.01907 0.11116 0.00000 0.08768 0.14317 D15 -0.75008 -0.04125 -0.21500 0.00000 -0.19072 -0.94081 D16 -2.95188 0.01228 0.03718 0.00000 0.03634 -2.91554 D17 0.26971 0.04218 0.19809 0.00000 0.18216 0.45187 D18 -0.53585 -0.01814 -0.12808 0.00000 -0.09625 -0.63210 D19 0.00621 0.00139 0.01440 0.00000 0.00989 0.01610 D20 -3.13411 0.00045 0.01630 0.00000 0.01285 -3.12126 D21 3.09524 -0.00724 -0.09347 0.00000 -0.08472 3.01053 D22 -0.04507 -0.00819 -0.09157 0.00000 -0.08176 -0.12683 D23 -2.89482 0.01354 0.10578 0.00000 0.10032 -2.79450 D24 0.24805 0.01260 0.10768 0.00000 0.10328 0.35133 D25 0.00373 0.00082 0.00627 0.00000 0.00723 0.01096 D26 -3.13420 0.00049 0.01465 0.00000 0.01782 -3.11638 D27 -3.13914 0.00177 0.00436 0.00000 0.00423 -3.13491 D28 0.00611 0.00144 0.01274 0.00000 0.01483 0.02093 D29 -0.00271 -0.00097 -0.00588 0.00000 -0.00303 -0.00574 D30 3.09989 -0.03162 -0.08343 0.00000 -0.07799 3.02190 D31 -2.64670 0.03553 0.13600 0.00000 0.13950 -2.50721 D32 3.13522 -0.00065 -0.01426 0.00000 -0.01357 3.12165 D33 -0.04536 -0.03130 -0.09180 0.00000 -0.08853 -0.13390 D34 0.49123 0.03585 0.12762 0.00000 0.12895 0.62018 D35 -0.00823 -0.00106 -0.01515 0.00000 -0.01804 -0.02627 D36 3.05134 -0.03868 -0.18009 0.00000 -0.17305 2.87830 D37 -2.75054 0.01904 0.19428 0.00000 0.19969 -2.55084 D38 -3.11169 0.02717 0.06067 0.00000 0.05129 -3.06040 D39 -0.05212 -0.01045 -0.10427 0.00000 -0.10371 -0.15583 D40 0.42918 0.04728 0.27010 0.00000 0.26903 0.69821 D41 2.11526 -0.00738 -0.05765 0.00000 -0.05575 2.05950 D42 -1.10835 -0.04500 -0.22258 0.00000 -0.21076 -1.31911 D43 -0.62705 0.01272 0.15178 0.00000 0.16198 -0.46507 Item Value Threshold Converged? Maximum Force 0.139141 0.000450 NO RMS Force 0.043367 0.000300 NO Maximum Displacement 0.396261 0.001800 NO RMS Displacement 0.095074 0.001200 NO Predicted change in Energy=-2.303929D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.872361 -0.188672 -0.029747 2 6 0 0.587356 -0.184740 0.009175 3 6 0 1.304115 1.038168 0.032318 4 6 0 0.677305 2.246664 0.038147 5 6 0 -0.779288 2.337839 0.034309 6 6 0 -1.547512 1.107548 0.016780 7 1 0 -1.343289 -1.259066 0.026903 8 1 0 1.313078 -1.139516 -0.138588 9 1 0 2.394963 1.001218 0.041751 10 1 0 1.268332 3.160123 0.032313 11 1 0 -1.355970 3.332341 0.154059 12 1 0 -2.762347 1.094651 0.288709 13 1 0 -0.663225 3.258896 -0.637970 14 1 0 -2.386384 1.509586 -0.599770 15 1 0 -2.022247 -0.646894 -0.303022 16 1 0 0.514568 -1.416862 0.197223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460241 0.000000 3 C 2.499207 1.417669 0.000000 4 C 2.887375 2.433240 1.361392 0.000000 5 C 2.529036 2.869103 2.455549 1.459449 0.000000 6 C 1.462252 2.495541 2.852513 2.499570 1.450548 7 H 1.170780 2.209498 3.505148 4.046365 3.640862 8 H 2.385811 1.208347 2.184398 3.449878 4.062005 9 H 3.477981 2.162175 1.091514 2.121673 3.444195 10 H 3.975028 3.413558 2.122257 1.088005 2.206559 11 H 3.558820 4.020867 3.514841 2.307886 1.155827 12 H 2.306595 3.596594 4.074929 3.636086 2.354307 13 H 3.507050 3.720401 3.041603 1.810737 1.146200 14 H 2.345479 3.476303 3.773799 3.215029 1.915937 15 H 1.267630 2.668535 3.743872 3.971984 3.250749 16 H 1.866423 1.248512 2.584134 3.670587 3.974717 6 7 8 9 10 6 C 0.000000 7 H 2.375431 0.000000 8 H 3.640935 2.664201 0.000000 9 H 3.943987 4.368482 2.405356 0.000000 10 H 3.484577 5.133208 4.303267 2.435213 0.000000 11 H 2.237239 4.593185 5.216030 4.417719 2.632762 12 H 1.244965 2.760842 4.667245 5.164065 4.536330 13 H 2.416393 4.616982 4.847802 3.861560 2.046936 14 H 1.116008 3.024268 4.573450 4.850903 4.059649 15 H 1.845458 0.971900 3.375516 4.727249 5.043188 16 H 3.264564 1.872309 0.909564 3.067110 4.641567 11 12 13 14 15 11 H 0.000000 12 H 2.646373 0.000000 13 H 1.054798 3.154204 0.000000 14 H 2.225410 1.050197 2.455773 0.000000 15 H 4.060439 1.982642 4.149015 2.207048 0.000000 16 H 5.104479 4.129677 4.893613 4.197000 2.697874 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071087 0.885009 0.009799 2 6 0 1.326375 -0.552742 0.008570 3 6 0 0.250176 -1.475505 -0.000964 4 6 0 -1.050217 -1.073456 -0.027828 5 6 0 -1.398248 0.343477 -0.061973 6 6 0 -0.323862 1.318042 -0.059351 7 1 0 2.041463 1.536881 -0.054697 8 1 0 2.393405 -1.093624 0.178856 9 1 0 0.480040 -2.542373 0.017926 10 1 0 -1.844423 -1.816887 -0.010400 11 1 0 -2.478186 0.731371 -0.200566 12 1 0 -0.524253 2.508788 -0.362507 13 1 0 -2.289833 0.082438 0.609376 14 1 0 -0.873516 2.087218 0.533712 15 1 0 1.315811 2.104358 0.255124 16 1 0 2.527625 -0.267111 -0.176347 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7946655 4.6361285 2.3803328 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 145.8650610545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999403 0.000593 -0.000610 -0.034527 Ang= 3.96 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) = 0.436937291679 A.U. after 18 cycles NFock= 17 Conv=0.67D-08 -V/T= 1.0209 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 -0.028351508 0.024514213 -0.007918173 2 6 -0.022510287 -0.003228060 -0.023732680 3 6 0.006003873 0.013781271 0.012624149 4 6 0.032778798 -0.023762416 0.029186976 5 6 0.028189915 0.033586389 0.017210933 6 6 -0.041379209 0.023036574 0.009513257 7 1 0.008392539 -0.021931605 0.042095352 8 1 0.037906265 -0.000807080 -0.038332800 9 1 -0.001635506 -0.001881414 -0.001316069 10 1 -0.002885043 -0.001079083 0.000645791 11 1 -0.016874662 -0.000057549 0.060428816 12 1 0.022085579 -0.012927079 0.062321631 13 1 -0.008145731 -0.000650089 -0.075171629 14 1 -0.003894325 -0.004702216 -0.081389503 15 1 -0.006869571 -0.005692852 -0.051770743 16 1 -0.002811130 -0.018199004 0.045604693 ------------------------------------------------------------------- Cartesian Forces: Max 0.081389503 RMS 0.029317867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046197743 RMS 0.018281912 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.544 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.88571. Iteration 1 RMS(Cart)= 0.08309612 RMS(Int)= 0.01201319 Iteration 2 RMS(Cart)= 0.00680410 RMS(Int)= 0.00942998 Iteration 3 RMS(Cart)= 0.00015915 RMS(Int)= 0.00942909 Iteration 4 RMS(Cart)= 0.00000566 RMS(Int)= 0.00942909 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00942909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75945 0.02163 0.07265 0.00000 0.07293 2.83239 R2 2.76326 0.01575 0.07665 0.00000 0.07998 2.84324 R3 2.21245 0.01871 0.07941 0.00000 0.07941 2.29187 R4 2.39547 0.01945 -0.06813 0.00000 -0.06813 2.32734 R5 2.67901 0.00947 0.02421 0.00000 0.02111 2.70011 R6 2.28345 0.02809 0.12128 0.00000 0.12128 2.40473 R7 2.35935 0.02499 0.08538 0.00000 0.08538 2.44473 R8 2.57266 -0.00793 -0.03944 0.00000 -0.04291 2.52975 R9 2.06266 -0.00158 -0.00911 0.00000 -0.00911 2.05355 R10 2.75796 0.02642 0.07201 0.00000 0.07144 2.82939 R11 2.05603 -0.00248 -0.01303 0.00000 -0.01303 2.04300 R12 2.74114 0.02774 0.06322 0.00000 0.06624 2.80738 R13 2.18420 0.01463 0.06256 0.00000 0.06256 2.24676 R14 2.16600 0.04274 0.16265 0.00000 0.16265 2.32865 R15 2.35264 -0.00780 0.16220 0.00000 0.16220 2.51484 R16 2.10895 0.04620 0.13018 0.00000 0.13018 2.23913 A1 2.04690 -0.00156 -0.02590 0.00000 -0.02072 2.02618 A2 1.98588 -0.01549 -0.06520 0.00000 -0.06787 1.91800 A3 2.72263 -0.02136 -0.01540 0.00000 -0.01620 2.70642 A4 2.24361 0.01537 0.08574 0.00000 0.07829 2.32190 A5 1.47913 0.01998 0.04086 0.00000 0.03636 1.51548 A6 0.81629 0.00457 0.06550 0.00000 0.06714 0.88343 A7 2.10385 0.00107 0.00510 0.00000 0.00304 2.10689 A8 2.20805 0.02189 0.06443 0.00000 0.05513 2.26318 A9 1.51384 0.01400 0.04548 0.00000 0.04567 1.55952 A10 1.96053 -0.02448 -0.07795 0.00000 -0.07300 1.88753 A11 2.64311 -0.01775 -0.06117 0.00000 -0.06405 2.57907 A12 0.75781 0.01613 0.06109 0.00000 0.07365 0.83145 A13 2.13297 0.00495 0.02239 0.00000 0.02183 2.15480 A14 2.06715 -0.00450 -0.01600 0.00000 -0.01573 2.05142 A15 2.08306 -0.00045 -0.00640 0.00000 -0.00612 2.07694 A16 2.11176 0.00289 0.01117 0.00000 0.01314 2.12490 A17 2.08880 0.00037 -0.00356 0.00000 -0.00465 2.08415 A18 2.08253 -0.00330 -0.00769 0.00000 -0.00867 2.07386 A19 2.06646 -0.00452 -0.01584 0.00000 -0.01484 2.05162 A20 2.15488 0.00952 0.03244 0.00000 0.02545 2.18033 A21 1.52146 0.02956 0.09476 0.00000 0.08802 1.60948 A22 2.05645 -0.00698 -0.02080 0.00000 -0.01820 2.03824 A23 2.38634 -0.04342 -0.14891 0.00000 -0.14627 2.24007 A24 0.95191 0.02338 0.07143 0.00000 0.09283 1.04475 A25 2.10332 -0.00288 0.00222 0.00000 -0.00387 2.09944 A26 2.03567 -0.00730 -0.02870 0.00000 -0.02449 2.01119 A27 2.27684 -0.02799 -0.21183 0.00000 -0.20280 2.07404 A28 2.12109 0.00592 0.00852 0.00000 -0.00392 2.11717 A29 1.67018 0.01990 0.11621 0.00000 0.09902 1.76921 A30 0.91590 0.02677 0.16203 0.00000 0.22096 1.13686 D1 -0.04636 -0.00038 -0.02610 0.00000 -0.02075 -0.06711 D2 -3.01838 0.01389 0.07516 0.00000 0.08100 -2.93738 D3 2.93898 -0.01216 -0.07598 0.00000 -0.07793 2.86105 D4 -3.07367 0.01260 0.03944 0.00000 0.03659 -3.03708 D5 0.23749 0.02687 0.14070 0.00000 0.13835 0.37584 D6 -0.08834 0.00082 -0.01044 0.00000 -0.02058 -0.10892 D7 2.65527 -0.00891 -0.01886 0.00000 -0.01463 2.64064 D8 -0.31675 0.00536 0.08240 0.00000 0.08712 -0.22963 D9 -0.64258 -0.02069 -0.06874 0.00000 -0.07180 -0.71439 D10 0.05117 0.00156 0.02948 0.00000 0.02667 0.07783 D11 -2.86461 0.02130 0.15863 0.00000 0.14763 -2.71698 D12 2.33460 -0.00566 -0.08796 0.00000 -0.06462 2.26999 D13 3.05894 -0.01624 -0.05149 0.00000 -0.06102 2.99791 D14 0.14317 0.00350 0.07766 0.00000 0.05994 0.20310 D15 -0.94081 -0.02346 -0.16893 0.00000 -0.15231 -1.09312 D16 -2.91554 0.01291 0.03219 0.00000 0.03021 -2.88533 D17 0.45187 0.03265 0.16134 0.00000 0.15117 0.60304 D18 -0.63210 0.00569 -0.08525 0.00000 -0.06108 -0.69318 D19 0.01610 -0.00091 0.00876 0.00000 0.00451 0.02061 D20 -3.12126 -0.00031 0.01138 0.00000 0.00842 -3.11284 D21 3.01053 -0.00938 -0.07504 0.00000 -0.06716 2.94337 D22 -0.12683 -0.00877 -0.07241 0.00000 -0.06325 -0.19008 D23 -2.79450 0.01385 0.08885 0.00000 0.08191 -2.71259 D24 0.35133 0.01446 0.09148 0.00000 0.08581 0.43715 D25 0.01096 0.00083 0.00640 0.00000 0.00705 0.01801 D26 -3.11638 0.00345 0.01578 0.00000 0.01831 -3.09807 D27 -3.13491 0.00021 0.00375 0.00000 0.00307 -3.13184 D28 0.02093 0.00283 0.01313 0.00000 0.01433 0.03527 D29 -0.00574 0.00054 -0.00268 0.00000 -0.00018 -0.00592 D30 3.02190 -0.02072 -0.06908 0.00000 -0.06478 2.95712 D31 -2.50721 0.03537 0.12355 0.00000 0.12602 -2.38119 D32 3.12165 -0.00204 -0.01202 0.00000 -0.01135 3.11030 D33 -0.13390 -0.02330 -0.07842 0.00000 -0.07595 -0.20984 D34 0.62018 0.03279 0.11421 0.00000 0.11485 0.73503 D35 -0.02627 -0.00180 -0.01598 0.00000 -0.01759 -0.04386 D36 2.87830 -0.02432 -0.15327 0.00000 -0.14865 2.72964 D37 -2.55084 0.02096 0.17687 0.00000 0.17866 -2.37219 D38 -3.06040 0.01717 0.04543 0.00000 0.03880 -3.02160 D39 -0.15583 -0.00535 -0.09186 0.00000 -0.09227 -0.24810 D40 0.69821 0.03993 0.23828 0.00000 0.23505 0.93326 D41 2.05950 -0.00552 -0.04938 0.00000 -0.04523 2.01427 D42 -1.31911 -0.02803 -0.18667 0.00000 -0.17629 -1.49541 D43 -0.46507 0.01725 0.14347 0.00000 0.15102 -0.31405 Item Value Threshold Converged? Maximum Force 0.046198 0.000450 NO RMS Force 0.018282 0.000300 NO Maximum Displacement 0.346424 0.001800 NO RMS Displacement 0.083499 0.001200 NO Predicted change in Energy=-7.118278D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.919392 -0.194529 -0.051931 2 6 0 0.578191 -0.192206 0.009250 3 6 0 1.304953 1.037238 0.052448 4 6 0 0.719176 2.240895 0.064795 5 6 0 -0.770381 2.392266 0.056602 6 6 0 -1.586950 1.151576 0.026303 7 1 0 -1.334318 -1.330616 0.037713 8 1 0 1.402457 -1.131670 -0.230166 9 1 0 2.389976 0.979182 0.068392 10 1 0 1.333527 3.130454 0.057097 11 1 0 -1.351962 3.411931 0.245304 12 1 0 -2.840809 1.137955 0.472028 13 1 0 -0.721826 3.296160 -0.779522 14 1 0 -2.406340 1.430958 -0.782728 15 1 0 -2.024166 -0.648888 -0.351612 16 1 0 0.554958 -1.459422 0.268621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498834 0.000000 3 C 2.544770 1.428839 0.000000 4 C 2.937656 2.437816 1.338685 0.000000 5 C 2.593356 2.915542 2.478534 1.497251 0.000000 6 C 1.504578 2.548309 2.894280 2.550748 1.485602 7 H 1.212804 2.225866 3.545801 4.119862 3.765400 8 H 2.510176 1.272527 2.189415 3.453704 4.149889 9 H 3.513402 2.158289 1.086692 2.093682 3.461907 10 H 4.017841 3.407770 2.093417 1.081111 2.229653 11 H 3.644451 4.095244 3.568692 2.386110 1.188933 12 H 2.396224 3.697709 4.168157 3.749108 2.456124 13 H 3.571181 3.805378 3.146861 1.975586 1.232269 14 H 2.321053 3.488454 3.824425 3.338134 2.074837 15 H 1.231575 2.666654 3.753574 4.006266 3.314700 16 H 1.968861 1.293696 2.615824 3.709563 4.078845 6 7 8 9 10 6 C 0.000000 7 H 2.495041 0.000000 8 H 3.770350 2.757041 0.000000 9 H 3.980883 4.382519 2.349474 0.000000 10 H 3.527902 5.197973 4.272350 2.396702 0.000000 11 H 2.283065 4.747121 5.334530 4.466728 2.706752 12 H 1.330796 2.924378 4.863083 5.248737 4.644061 13 H 2.448884 4.738151 4.941664 3.971228 2.225278 14 H 1.184899 3.073864 4.623777 4.892151 4.192875 15 H 1.890939 1.045092 3.462596 4.723523 5.071940 16 H 3.385823 1.907688 1.036564 3.058459 4.660244 11 12 13 14 15 11 H 0.000000 12 H 2.727460 0.000000 13 H 1.208613 3.273273 0.000000 14 H 2.468363 1.359790 2.513280 0.000000 15 H 4.159137 2.130281 4.176434 2.158165 0.000000 16 H 5.231345 4.280067 5.034316 4.269533 2.773722 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005282 1.007865 0.024296 2 6 0 1.378347 -0.443701 0.007415 3 6 0 0.370282 -1.456180 -0.009105 4 6 0 -0.941681 -1.191179 -0.033691 5 6 0 -1.461353 0.212552 -0.068890 6 6 0 -0.464853 1.314369 -0.067964 7 1 0 2.001515 1.691266 -0.082356 8 1 0 2.493520 -0.998914 0.267131 9 1 0 0.698313 -2.492058 0.006782 10 1 0 -1.649023 -2.008243 -0.004092 11 1 0 -2.593553 0.514344 -0.270403 12 1 0 -0.764246 2.517880 -0.550608 13 1 0 -2.327048 -0.036019 0.772103 14 1 0 -0.943257 2.061297 0.717665 15 1 0 1.167437 2.199615 0.289277 16 1 0 2.600203 -0.111522 -0.257863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5942295 4.4815710 2.3067454 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 143.7677860557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999138 0.000663 -0.001205 -0.041484 Ang= 4.76 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) = 0.360498213440 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0175 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 -0.014386734 0.022307704 -0.007019727 2 6 -0.024865058 -0.049398937 -0.021618355 3 6 0.006061245 -0.012795668 0.015688915 4 6 -0.018239881 0.004582982 0.022243734 5 6 0.016287477 0.050140529 -0.017901566 6 6 -0.083626634 0.021402866 -0.005428195 7 1 0.004640225 0.009618029 0.039361823 8 1 -0.018339560 0.013860283 -0.026466070 9 1 0.002578343 -0.002718879 -0.001192141 10 1 -0.003519793 0.003998079 0.000589759 11 1 0.013651303 -0.024977564 0.037290425 12 1 0.073892854 0.001191345 0.011675251 13 1 -0.013992705 -0.036181239 -0.019042077 14 1 0.025871900 -0.018720310 -0.012380838 15 1 0.011493911 -0.008250300 -0.047038421 16 1 0.022493104 0.025941081 0.031237484 ------------------------------------------------------------------- Cartesian Forces: Max 0.083626634 RMS 0.026809059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065722665 RMS 0.015124130 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -1.20207 -0.10556 -0.09481 -0.07204 -0.04500 Eigenvalues --- -0.03541 -0.00703 -0.00360 -0.00228 -0.00085 Eigenvalues --- 0.00195 0.00675 0.00857 0.01611 0.02046 Eigenvalues --- 0.02194 0.07754 0.08292 0.09008 0.10890 Eigenvalues --- 0.11469 0.11761 0.12851 0.13581 0.14129 Eigenvalues --- 0.14703 0.15335 0.17395 0.20527 0.23766 Eigenvalues --- 0.26064 0.27345 0.28454 0.51001 0.54617 Eigenvalues --- 0.56579 0.61161 0.63980 0.66792 0.68282 Eigenvalues --- 0.83848 1.17169 RFO step: Lambda=-1.22102739D+00 EMin=-1.20206502D+00 Quartic linear search produced a step of 0.53487. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.507 Iteration 1 RMS(Cart)= 0.09206382 RMS(Int)= 0.00986057 Iteration 2 RMS(Cart)= 0.00717289 RMS(Int)= 0.00665967 Iteration 3 RMS(Cart)= 0.00006899 RMS(Int)= 0.00665947 Iteration 4 RMS(Cart)= 0.00000133 RMS(Int)= 0.00665947 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00665947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83239 -0.01711 0.03901 -0.09400 -0.05460 2.77778 R2 2.84324 -0.01504 0.04278 -0.05379 -0.00975 2.83349 R3 2.29187 -0.00769 0.04248 -0.04318 -0.00071 2.29116 R4 2.32734 0.00418 -0.03644 -0.12904 -0.16548 2.16186 R5 2.70011 -0.00138 0.01129 -0.03394 -0.02363 2.67649 R6 2.40473 -0.01713 0.06487 -0.07052 -0.00565 2.39908 R7 2.44473 -0.01955 0.04567 -0.09755 -0.05188 2.39285 R8 2.52975 0.01236 -0.02295 0.01822 -0.00610 2.52365 R9 2.05355 0.00270 -0.00487 0.00569 0.00082 2.05437 R10 2.82939 -0.01612 0.03821 -0.11740 -0.07963 2.74976 R11 2.04300 0.00129 -0.00697 0.00002 -0.00695 2.03606 R12 2.80738 -0.01133 0.03543 -0.10431 -0.06791 2.73947 R13 2.24676 -0.02218 0.03346 -0.09662 -0.06316 2.18360 R14 2.32865 -0.01417 0.08699 -0.11631 -0.02932 2.29933 R15 2.51484 -0.06572 0.08676 -0.17955 -0.09279 2.42205 R16 2.23913 -0.01385 0.06963 -0.11148 -0.04185 2.19728 A1 2.02618 0.00217 -0.01108 0.00554 -0.00399 2.02218 A2 1.91800 -0.00529 -0.03630 -0.00020 -0.03740 1.88060 A3 2.70642 -0.02703 -0.00867 -0.02705 -0.03590 2.67052 A4 2.32190 0.00036 0.04187 -0.01498 0.02080 2.34270 A5 1.51548 0.02187 0.01945 0.01810 0.03648 1.55197 A6 0.88343 -0.00862 0.03591 -0.00216 0.03660 0.92003 A7 2.10689 0.00052 0.00163 0.00005 -0.00067 2.10622 A8 2.26318 -0.00596 0.02949 -0.07337 -0.05107 2.21212 A9 1.55952 0.02814 0.02443 0.06580 0.09261 1.65213 A10 1.88753 0.00316 -0.03905 0.06536 0.03218 1.91971 A11 2.57907 -0.03276 -0.03426 -0.07599 -0.11382 2.46525 A12 0.83145 -0.01545 0.03939 -0.07942 -0.02002 0.81143 A13 2.15480 -0.00456 0.01168 -0.02307 -0.01047 2.14434 A14 2.05142 -0.00041 -0.00841 0.00795 -0.00096 2.05046 A15 2.07694 0.00495 -0.00328 0.01503 0.01118 2.08811 A16 2.12490 -0.00327 0.00703 -0.00634 0.00234 2.12724 A17 2.08415 0.00682 -0.00249 0.01262 0.00899 2.09314 A18 2.07386 -0.00361 -0.00464 -0.00670 -0.01229 2.06158 A19 2.05162 0.00210 -0.00794 0.02290 0.01322 2.06484 A20 2.18033 -0.00627 0.01361 -0.11941 -0.10800 2.07233 A21 1.60948 0.01921 0.04708 0.04984 0.09300 1.70248 A22 2.03824 0.00203 -0.00974 0.08974 0.08196 2.12021 A23 2.24007 -0.03307 -0.07824 -0.14737 -0.21931 2.02076 A24 1.04475 0.01624 0.04965 0.05745 0.14101 1.18576 A25 2.09944 0.00309 -0.00207 0.00044 -0.00188 2.09756 A26 2.01119 0.00064 -0.01310 0.10824 0.09070 2.10188 A27 2.07404 -0.01495 -0.10847 -0.08338 -0.18541 1.88863 A28 2.11717 -0.00812 -0.00210 -0.11250 -0.11541 2.00177 A29 1.76921 0.00922 0.05297 0.07119 0.11751 1.88672 A30 1.13686 0.01529 0.11818 -0.00610 0.14109 1.27795 D1 -0.06711 0.00104 -0.01110 -0.00315 -0.01143 -0.07854 D2 -2.93738 0.01237 0.04332 0.02777 0.06840 -2.86898 D3 2.86105 -0.01602 -0.04168 -0.04444 -0.08840 2.77265 D4 -3.03708 0.01471 0.01957 0.04633 0.06634 -2.97073 D5 0.37584 0.02604 0.07400 0.07726 0.14618 0.52201 D6 -0.10892 -0.00235 -0.01101 0.00505 -0.01062 -0.11954 D7 2.64064 -0.00536 -0.00783 -0.01246 -0.01539 2.62525 D8 -0.22963 0.00597 0.04660 0.01846 0.06445 -0.16518 D9 -0.71439 -0.02242 -0.03841 -0.05375 -0.09235 -0.80674 D10 0.07783 -0.00046 0.01426 0.00816 0.02081 0.09865 D11 -2.71698 0.01445 0.07896 0.04174 0.12028 -2.59670 D12 2.26999 0.00098 -0.03456 0.02935 0.00560 2.27558 D13 2.99791 -0.01873 -0.03264 -0.05301 -0.09191 2.90601 D14 0.20310 -0.00382 0.03206 -0.01943 0.00756 0.21066 D15 -1.09312 -0.01729 -0.08147 -0.03182 -0.10713 -1.20024 D16 -2.88533 0.01230 0.01616 0.02210 0.03603 -2.84930 D17 0.60304 0.02721 0.08085 0.05567 0.13550 0.73855 D18 -0.69318 0.01374 -0.03267 0.04329 0.02082 -0.67236 D19 0.02061 -0.00063 0.00241 -0.00401 -0.00314 0.01747 D20 -3.11284 0.00035 0.00450 0.00914 0.01425 -3.09859 D21 2.94337 -0.01102 -0.03592 -0.04703 -0.08199 2.86137 D22 -0.19008 -0.01004 -0.03383 -0.03388 -0.06460 -0.25468 D23 -2.71259 0.01108 0.04381 0.02658 0.06189 -2.65070 D24 0.43715 0.01206 0.04590 0.03973 0.07928 0.51643 D25 0.01801 -0.00033 0.00377 0.00672 0.00983 0.02784 D26 -3.09807 0.00259 0.00980 0.02607 0.03859 -3.05948 D27 -3.13184 -0.00135 0.00164 -0.00665 -0.00798 -3.13982 D28 0.03527 0.00157 0.00767 0.01270 0.02078 0.05605 D29 -0.00592 0.00067 -0.00009 -0.00170 0.00008 -0.00584 D30 2.95712 -0.01362 -0.03465 -0.03770 -0.05975 2.89737 D31 -2.38119 0.02641 0.06740 0.13324 0.19848 -2.18271 D32 3.11030 -0.00208 -0.00607 -0.02067 -0.02788 3.08242 D33 -0.20984 -0.01637 -0.04062 -0.05666 -0.08771 -0.29756 D34 0.73503 0.02365 0.06143 0.11427 0.17051 0.90555 D35 -0.04386 -0.00018 -0.00941 -0.00547 -0.01550 -0.05937 D36 2.72964 -0.01407 -0.07951 0.00475 -0.06942 2.66022 D37 -2.37219 0.00940 0.09556 0.04215 0.13498 -2.23721 D38 -3.02160 0.01381 0.02075 0.04878 0.06587 -2.95573 D39 -0.24810 -0.00008 -0.04935 0.05900 0.01196 -0.23614 D40 0.93326 0.02338 0.12572 0.09640 0.21636 1.14961 D41 2.01427 0.00013 -0.02419 -0.04638 -0.06304 1.95123 D42 -1.49541 -0.01376 -0.09429 -0.03616 -0.11696 -1.61237 D43 -0.31405 0.00971 0.08078 0.00125 0.08744 -0.22661 Item Value Threshold Converged? Maximum Force 0.065723 0.000450 NO RMS Force 0.015124 0.000300 NO Maximum Displacement 0.346666 0.001800 NO RMS Displacement 0.093415 0.001200 NO Predicted change in Energy=-2.442930D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931594 -0.166287 -0.086609 2 6 0 0.535779 -0.177699 -0.000537 3 6 0 1.264338 1.034174 0.080562 4 6 0 0.676371 2.233014 0.103341 5 6 0 -0.771149 2.379647 0.080193 6 6 0 -1.582800 1.179838 0.023546 7 1 0 -1.318840 -1.306891 0.051414 8 1 0 1.308883 -1.127304 -0.335629 9 1 0 2.349193 0.966951 0.100790 10 1 0 1.277627 3.126972 0.089241 11 1 0 -1.229836 3.406452 0.345684 12 1 0 -2.748035 1.296577 0.544441 13 1 0 -0.842002 3.112712 -0.888354 14 1 0 -2.334116 1.293155 -0.856611 15 1 0 -1.936818 -0.601593 -0.416436 16 1 0 0.610091 -1.398435 0.327556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469940 0.000000 3 C 2.508220 1.416337 0.000000 4 C 2.894526 2.417042 1.335456 0.000000 5 C 2.556432 2.873081 2.439980 1.455112 0.000000 6 C 1.499419 2.516320 2.851431 2.493872 1.449664 7 H 1.212430 2.171955 3.486294 4.063803 3.727111 8 H 2.450572 1.269539 2.201633 3.447392 4.098554 9 H 3.476048 2.146849 1.087125 2.097918 3.425299 10 H 3.969526 3.388104 2.092858 1.077436 2.180840 11 H 3.611134 4.010411 3.452375 2.251512 1.155512 12 H 2.416124 3.640594 4.047614 3.577435 2.301444 13 H 3.376782 3.676044 3.113805 2.015634 1.216754 14 H 2.165628 3.336551 3.727497 3.296646 2.121540 15 H 1.144007 2.542910 3.629068 3.890234 3.239323 16 H 2.016560 1.266241 2.531133 3.638969 4.030250 6 7 8 9 10 6 C 0.000000 7 H 2.500855 0.000000 8 H 3.716685 2.662139 0.000000 9 H 3.938510 4.315931 2.378784 0.000000 10 H 3.460880 5.138309 4.275554 2.411240 0.000000 11 H 2.277315 4.723359 5.240632 4.338270 2.535990 12 H 1.281692 3.010602 4.807111 5.127106 4.445617 13 H 2.261934 4.543504 4.786392 3.970696 2.334250 14 H 1.162752 2.935223 4.404712 4.791285 4.159593 15 H 1.868799 1.047963 3.288993 4.593228 4.948794 16 H 3.398336 1.950746 1.000819 2.944648 4.580580 11 12 13 14 15 11 H 0.000000 12 H 2.606915 0.000000 13 H 1.326480 2.997367 0.000000 14 H 2.670388 1.460921 2.353338 0.000000 15 H 4.140661 2.276929 3.900947 1.985364 0.000000 16 H 5.145153 4.311281 4.892593 4.161162 2.770420 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 0.960164 1.024753 0.030407 2 6 0 1.372050 -0.386086 0.005790 3 6 0 0.405213 -1.420884 -0.014953 4 6 0 -0.909015 -1.184414 -0.033062 5 6 0 -1.446259 0.167458 -0.067152 6 6 0 -0.514080 1.277648 -0.074026 7 1 0 1.949318 1.701824 -0.151631 8 1 0 2.501070 -0.853797 0.349720 9 1 0 0.766784 -2.445844 0.008764 10 1 0 -1.603844 -2.005592 0.028154 11 1 0 -2.562555 0.315262 -0.326466 12 1 0 -0.951804 2.340832 -0.640391 13 1 0 -2.158973 0.080955 0.915215 14 1 0 -0.818256 2.010044 0.776307 15 1 0 1.107405 2.125019 0.306969 16 1 0 2.562407 -0.139563 -0.348668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7808724 4.5788525 2.3933623 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 145.3058500517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 0.004205 -0.004586 -0.013132 Ang= 1.67 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) = 0.291861319233 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0140 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 -0.010296844 0.008534570 0.006203109 2 6 -0.009269237 -0.062602814 -0.021047648 3 6 0.020356335 -0.005131107 0.013229061 4 6 0.012274445 0.005441392 0.016598562 5 6 0.001002458 0.077377629 -0.041124461 6 6 -0.102425893 0.004884945 0.008066100 7 1 0.006598573 0.003927944 0.046845894 8 1 -0.006313085 0.020730753 -0.035040669 9 1 0.003063653 -0.001675012 -0.000320553 10 1 0.000845798 0.006035777 0.001875586 11 1 0.004906789 -0.022353704 0.032389118 12 1 0.064034963 -0.011494131 0.005082524 13 1 -0.005246062 -0.028266732 -0.003994931 14 1 0.019852837 -0.002728982 -0.007480264 15 1 -0.007766325 -0.012467002 -0.061497987 16 1 0.008381595 0.019786472 0.040216560 ------------------------------------------------------------------- Cartesian Forces: Max 0.102425893 RMS 0.029300335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057197967 RMS 0.014019143 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.86D-02 DEPred=-2.44D-01 R= 2.81D-01 Trust test= 2.81D-01 RLast= 7.66D-01 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.570 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.07685. Iteration 1 RMS(Cart)= 0.09395004 RMS(Int)= 0.01231272 Iteration 2 RMS(Cart)= 0.00790412 RMS(Int)= 0.00958942 Iteration 3 RMS(Cart)= 0.00008514 RMS(Int)= 0.00958913 Iteration 4 RMS(Cart)= 0.00000174 RMS(Int)= 0.00958913 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00958913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77778 0.00796 -0.05880 0.00000 -0.05754 2.72024 R2 2.83349 0.00820 -0.01050 0.00000 -0.00963 2.82386 R3 2.29116 -0.00047 -0.00076 0.00000 -0.00076 2.29040 R4 2.16186 0.02930 -0.17820 0.00000 -0.17820 1.98366 R5 2.67649 0.01893 -0.02544 0.00000 -0.02530 2.65119 R6 2.39908 -0.01010 -0.00608 0.00000 -0.00608 2.39300 R7 2.39285 -0.00816 -0.05587 0.00000 -0.05587 2.33698 R8 2.52365 0.02057 -0.00657 0.00000 -0.00763 2.51602 R9 2.05437 0.00315 0.00088 0.00000 0.00088 2.05525 R10 2.74976 0.02228 -0.08575 0.00000 -0.08695 2.66281 R11 2.03606 0.00546 -0.00748 0.00000 -0.00748 2.02858 R12 2.73947 0.02856 -0.07313 0.00000 -0.07329 2.66618 R13 2.18360 -0.01437 -0.06801 0.00000 -0.06801 2.11559 R14 2.29933 -0.01354 -0.03157 0.00000 -0.03157 2.26776 R15 2.42205 -0.05720 -0.09993 0.00000 -0.09993 2.32212 R16 2.19728 -0.00743 -0.04507 0.00000 -0.04507 2.15222 A1 2.02218 0.00276 -0.00430 0.00000 -0.00383 2.01836 A2 1.88060 -0.00597 -0.04028 0.00000 -0.04137 1.83923 A3 2.67052 -0.02789 -0.03866 0.00000 -0.03879 2.63173 A4 2.34270 -0.00114 0.02240 0.00000 0.01310 2.35580 A5 1.55197 0.02162 0.03928 0.00000 0.03969 1.59166 A6 0.92003 -0.00478 0.03941 0.00000 0.04501 0.96504 A7 2.10622 0.00481 -0.00072 0.00000 -0.00441 2.10182 A8 2.21212 -0.00487 -0.05499 0.00000 -0.06264 2.14948 A9 1.65213 0.01957 0.09973 0.00000 0.10349 1.75562 A10 1.91971 -0.00366 0.03465 0.00000 0.04212 1.96183 A11 2.46525 -0.02985 -0.12257 0.00000 -0.12625 2.33900 A12 0.81143 0.00488 -0.02156 0.00000 0.02083 0.83226 A13 2.14434 -0.00252 -0.01127 0.00000 -0.00894 2.13540 A14 2.05046 -0.00025 -0.00104 0.00000 -0.00227 2.04819 A15 2.08811 0.00279 0.01203 0.00000 0.01050 2.09861 A16 2.12724 -0.00335 0.00252 0.00000 0.00393 2.13117 A17 2.09314 0.00439 0.00968 0.00000 0.00819 2.10133 A18 2.06158 -0.00106 -0.01323 0.00000 -0.01430 2.04727 A19 2.06484 -0.00029 0.01423 0.00000 0.01169 2.07653 A20 2.07233 0.00128 -0.11630 0.00000 -0.11311 1.95922 A21 1.70248 0.01234 0.10015 0.00000 0.09305 1.79553 A22 2.12021 -0.00414 0.08826 0.00000 0.08596 2.20617 A23 2.02076 -0.01634 -0.23616 0.00000 -0.22476 1.79599 A24 1.18576 0.01731 0.15185 0.00000 0.19713 1.38289 A25 2.09756 -0.00136 -0.00203 0.00000 -0.00020 2.09736 A26 2.10188 -0.00707 0.09767 0.00000 0.08722 2.18910 A27 1.88863 -0.00005 -0.19966 0.00000 -0.19013 1.69850 A28 2.00177 0.00343 -0.12428 0.00000 -0.11976 1.88201 A29 1.88672 -0.00045 0.12654 0.00000 0.12003 2.00675 A30 1.27795 0.01309 0.15193 0.00000 0.18265 1.46060 D1 -0.07854 0.00051 -0.01231 0.00000 -0.00929 -0.08783 D2 -2.86898 0.01510 0.07366 0.00000 0.06309 -2.80589 D3 2.77265 -0.01879 -0.09520 0.00000 -0.09644 2.67621 D4 -2.97073 0.01479 0.07144 0.00000 0.07382 -2.89692 D5 0.52201 0.02937 0.15741 0.00000 0.14619 0.66821 D6 -0.11954 -0.00452 -0.01144 0.00000 -0.01333 -0.13288 D7 2.62525 -0.00786 -0.01657 0.00000 -0.00882 2.61643 D8 -0.16518 0.00673 0.06940 0.00000 0.06356 -0.10163 D9 -0.80674 -0.02716 -0.09945 0.00000 -0.09597 -0.90271 D10 0.09865 -0.00032 0.02241 0.00000 0.02055 0.11920 D11 -2.59670 0.01170 0.12953 0.00000 0.13254 -2.46415 D12 2.27558 -0.00209 0.00603 0.00000 0.01739 2.29298 D13 2.90601 -0.02006 -0.09897 0.00000 -0.10629 2.79972 D14 0.21066 -0.00804 0.00814 0.00000 0.00570 0.21636 D15 -1.20024 -0.02183 -0.11536 0.00000 -0.10945 -1.30969 D16 -2.84930 0.01384 0.03880 0.00000 0.03516 -2.81414 D17 0.73855 0.02586 0.14592 0.00000 0.14715 0.88569 D18 -0.67236 0.01207 0.02242 0.00000 0.03199 -0.64037 D19 0.01747 0.00010 -0.00338 0.00000 -0.00407 0.01340 D20 -3.09859 -0.00047 0.01535 0.00000 0.01812 -3.08047 D21 2.86137 -0.01282 -0.08829 0.00000 -0.08772 2.77365 D22 -0.25468 -0.01339 -0.06957 0.00000 -0.06553 -0.32021 D23 -2.65070 0.01332 0.06665 0.00000 0.05059 -2.60012 D24 0.51643 0.01275 0.08537 0.00000 0.07278 0.58920 D25 0.02784 -0.00159 0.01058 0.00000 0.00873 0.03657 D26 -3.05948 -0.00117 0.04156 0.00000 0.04551 -3.01397 D27 -3.13982 -0.00105 -0.00859 0.00000 -0.01428 3.12909 D28 0.05605 -0.00063 0.02238 0.00000 0.02250 0.07855 D29 -0.00584 0.00191 0.00009 0.00000 0.00273 -0.00310 D30 2.89737 -0.01295 -0.06434 0.00000 -0.04406 2.85331 D31 -2.18271 0.01336 0.21373 0.00000 0.20989 -1.97282 D32 3.08242 0.00167 -0.03003 0.00000 -0.03231 3.05011 D33 -0.29756 -0.01319 -0.09445 0.00000 -0.07910 -0.37666 D34 0.90555 0.01312 0.18362 0.00000 0.17485 1.08039 D35 -0.05937 -0.00085 -0.01669 0.00000 -0.01729 -0.07666 D36 2.66022 -0.01470 -0.07476 0.00000 -0.06587 2.59435 D37 -2.23721 0.00073 0.14535 0.00000 0.14158 -2.09563 D38 -2.95573 0.01365 0.07094 0.00000 0.06691 -2.88882 D39 -0.23614 -0.00021 0.01287 0.00000 0.01833 -0.21782 D40 1.14961 0.01522 0.23298 0.00000 0.22577 1.37539 D41 1.95123 0.00254 -0.06789 0.00000 -0.05842 1.89281 D42 -1.61237 -0.01132 -0.12595 0.00000 -0.10700 -1.71937 D43 -0.22661 0.00411 0.09416 0.00000 0.10045 -0.12616 Item Value Threshold Converged? Maximum Force 0.057198 0.000450 NO RMS Force 0.014019 0.000300 NO Maximum Displacement 0.403582 0.001800 NO RMS Displacement 0.096045 0.001200 NO Predicted change in Energy=-3.491259D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.944811 -0.133714 -0.126250 2 6 0 0.489946 -0.162272 -0.013150 3 6 0 1.216872 1.031402 0.109297 4 6 0 0.627036 2.224601 0.141646 5 6 0 -0.773989 2.368900 0.098422 6 6 0 -1.577936 1.212522 0.014472 7 1 0 -1.305335 -1.274489 0.067830 8 1 0 1.199890 -1.117513 -0.445654 9 1 0 2.301579 0.955763 0.132603 10 1 0 1.215393 3.122178 0.118234 11 1 0 -1.105781 3.386346 0.427126 12 1 0 -2.634213 1.445452 0.597570 13 1 0 -0.955609 2.899146 -0.962693 14 1 0 -2.244776 1.156250 -0.907081 15 1 0 -1.844449 -0.544309 -0.478316 16 1 0 0.663275 -1.318979 0.388536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439491 0.000000 3 C 2.466952 1.402951 0.000000 4 C 2.846774 2.395812 1.331419 0.000000 5 C 2.518478 2.831397 2.398447 1.409100 0.000000 6 C 1.494323 2.483336 2.802275 2.429481 1.410881 7 H 1.212028 2.113438 3.417657 3.997892 3.682057 8 H 2.381097 1.266320 2.219481 3.441339 4.043179 9 H 3.434095 2.133837 1.087591 2.100982 3.384855 10 H 3.914982 3.366176 2.090795 1.073478 2.127314 11 H 3.566926 3.915722 3.322874 2.105661 1.119522 12 H 2.423171 3.566248 3.903934 3.383886 2.135963 13 H 3.146107 3.516182 3.058970 2.044343 1.200046 14 H 1.990883 3.164856 3.609933 3.238596 2.155172 15 H 1.049708 2.410753 3.492827 3.762905 3.156785 16 H 2.062958 1.236676 2.430789 3.552355 3.968670 6 7 8 9 10 6 C 0.000000 7 H 2.502475 0.000000 8 H 3.654736 2.562120 0.000000 9 H 3.889796 4.241232 2.417969 0.000000 10 H 3.385297 5.068263 4.277054 2.423501 0.000000 11 H 2.262460 4.678921 5.134454 4.195781 2.356491 12 H 1.228813 3.073210 4.728367 4.981770 4.226185 13 H 2.046177 4.313179 4.587707 3.947870 2.435445 14 H 1.138904 2.782354 4.153148 4.668027 4.109612 15 H 1.843997 1.059284 3.098005 4.451178 4.812653 16 H 3.401683 1.995057 1.012135 2.814959 4.483500 11 12 13 14 15 11 H 0.000000 12 H 2.476333 0.000000 13 H 1.480375 2.713919 0.000000 14 H 2.837383 1.580908 2.168578 0.000000 15 H 4.100671 2.395914 3.589156 1.798889 0.000000 16 H 5.027040 4.308039 4.715843 4.032634 2.764096 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 0.946030 1.009411 0.033959 2 6 0 1.352675 -0.371103 0.003080 3 6 0 0.392901 -1.394136 -0.019493 4 6 0 -0.914794 -1.144082 -0.028669 5 6 0 -1.426092 0.168609 -0.059950 6 6 0 -0.523975 1.253241 -0.078443 7 1 0 1.942786 1.644230 -0.235289 8 1 0 2.475536 -0.772061 0.429675 9 1 0 0.754319 -2.419285 0.016588 10 1 0 -1.621790 -1.945575 0.071938 11 1 0 -2.504822 0.196473 -0.358105 12 1 0 -1.048053 2.167823 -0.710000 13 1 0 -1.952541 0.276193 1.013078 14 1 0 -0.619147 1.972955 0.799085 15 1 0 1.112503 2.007540 0.313089 16 1 0 2.500738 -0.259927 -0.442966 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0079677 4.6925717 2.4939017 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 147.1509817378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.005620 -0.005735 0.002834 Ang= 0.98 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) = 0.261966221625 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 1.0124 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 0.000423561 -0.005130518 0.029067753 2 6 0.015715512 -0.083534710 -0.021733792 3 6 0.037735408 0.004203689 0.010360139 4 6 0.056387518 0.005241684 0.010486041 5 6 -0.015091690 0.101181201 -0.059713239 6 6 -0.119503206 -0.023340736 0.025589192 7 1 0.005566136 -0.000895731 0.052899372 8 1 -0.005194685 0.026921451 -0.038566572 9 1 0.003724944 -0.000676771 0.000818279 10 1 0.006256276 0.008694642 0.003538802 11 1 -0.009164311 -0.012524736 0.028174746 12 1 0.043817640 -0.024062541 0.002029604 13 1 0.006245524 -0.007844352 0.003325940 14 1 0.006099681 0.016596169 -0.009415457 15 1 -0.035193593 -0.023551711 -0.082222815 16 1 0.002175285 0.018722972 0.045362007 ------------------------------------------------------------------- Cartesian Forces: Max 0.119503206 RMS 0.036278867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085633859 RMS 0.020489129 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.10439 -0.07455 -0.06913 -0.04159 -0.03426 Eigenvalues --- -0.00657 -0.00352 -0.00225 -0.00079 0.00182 Eigenvalues --- 0.00623 0.00850 0.01604 0.02031 0.02178 Eigenvalues --- 0.04916 0.07745 0.08128 0.09054 0.10873 Eigenvalues --- 0.11053 0.11491 0.12437 0.12822 0.13676 Eigenvalues --- 0.14722 0.17046 0.19989 0.23066 0.25929 Eigenvalues --- 0.27160 0.27759 0.31158 0.50845 0.53585 Eigenvalues --- 0.54760 0.61173 0.63327 0.65433 0.67326 Eigenvalues --- 0.81256 1.06234 RFO step: Lambda=-1.53055043D-01 EMin=-1.04389961D-01 Quartic linear search produced a step of 0.07079. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.670 Iteration 1 RMS(Cart)= 0.09091398 RMS(Int)= 0.00883390 Iteration 2 RMS(Cart)= 0.00671108 RMS(Int)= 0.00405693 Iteration 3 RMS(Cart)= 0.00004017 RMS(Int)= 0.00405668 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00405668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72024 0.04174 -0.00407 0.05334 0.05065 2.77089 R2 2.82386 0.03802 -0.00068 0.04593 0.04580 2.86966 R3 2.29040 0.00766 -0.00005 0.01454 0.01449 2.30489 R4 1.98366 0.06695 -0.01261 0.00368 -0.00894 1.97472 R5 2.65119 0.04347 -0.00179 0.04554 0.04463 2.69582 R6 2.39300 -0.01005 -0.00043 0.00221 0.00178 2.39478 R7 2.33698 -0.00247 -0.00395 0.02980 0.02584 2.36282 R8 2.51602 0.03089 -0.00054 0.01510 0.01409 2.53011 R9 2.05525 0.00378 0.00006 -0.00044 -0.00038 2.05487 R10 2.66281 0.07608 -0.00615 0.07668 0.06910 2.73191 R11 2.02858 0.01062 -0.00053 0.00552 0.00500 2.03358 R12 2.66618 0.08563 -0.00519 0.09968 0.09351 2.75969 R13 2.11559 -0.00039 -0.00481 0.00404 -0.00077 2.11482 R14 2.26776 -0.00735 -0.00223 0.01315 0.01091 2.27867 R15 2.32212 -0.04126 -0.00707 0.00643 -0.00064 2.32148 R16 2.15222 0.00323 -0.00319 0.01516 0.01197 2.16419 A1 2.01836 0.00596 -0.00027 0.00868 0.00987 2.02823 A2 1.83923 -0.00440 -0.00293 -0.06066 -0.06502 1.77421 A3 2.63173 -0.03083 -0.00275 -0.07202 -0.07651 2.55521 A4 2.35580 -0.00751 0.00093 0.01130 0.00499 2.36079 A5 1.59166 0.02083 0.00281 0.06212 0.06598 1.65764 A6 0.96504 -0.00379 0.00319 0.04084 0.04773 1.01277 A7 2.10182 0.01014 -0.00031 0.00248 -0.00277 2.09904 A8 2.14948 -0.00854 -0.00443 -0.04117 -0.05154 2.09794 A9 1.75562 0.01297 0.00733 0.08841 0.09495 1.85056 A10 1.96183 -0.00652 0.00298 -0.02575 -0.02581 1.93601 A11 2.33900 -0.02905 -0.00894 -0.13383 -0.14099 2.19801 A12 0.83226 0.01830 0.00147 0.18569 0.21283 1.04509 A13 2.13540 0.00111 -0.00063 0.00605 0.00795 2.14335 A14 2.04819 -0.00072 -0.00016 -0.00503 -0.00640 2.04179 A15 2.09861 -0.00028 0.00074 -0.00095 -0.00161 2.09700 A16 2.13117 -0.00293 0.00028 0.00333 0.00408 2.13525 A17 2.10133 0.00144 0.00058 0.00737 0.00758 2.10891 A18 2.04727 0.00168 -0.00101 -0.00964 -0.01098 2.03629 A19 2.07653 -0.00470 0.00083 -0.00623 -0.00679 2.06973 A20 1.95922 0.01336 -0.00801 -0.03552 -0.04393 1.91530 A21 1.79553 0.00280 0.00659 0.08769 0.09246 1.88799 A22 2.20617 -0.01326 0.00608 0.01475 0.01809 2.22426 A23 1.79599 0.00410 -0.01591 -0.12079 -0.13455 1.66144 A24 1.38289 0.00852 0.01395 0.13920 0.15575 1.53864 A25 2.09736 -0.00947 -0.00001 -0.01822 -0.01731 2.08005 A26 2.18910 -0.01497 0.00617 -0.09697 -0.09157 2.09753 A27 1.69850 0.01703 -0.01346 0.19891 0.18881 1.88731 A28 1.88201 0.01814 -0.00848 0.12556 0.11706 1.99907 A29 2.00675 -0.01133 0.00850 -0.09864 -0.09223 1.91452 A30 1.46060 0.00361 0.01293 -0.17415 -0.15119 1.30941 D1 -0.08783 -0.00048 -0.00066 -0.05344 -0.05284 -0.14067 D2 -2.80589 0.01511 0.00447 0.13810 0.13621 -2.66968 D3 2.67621 -0.02041 -0.00683 -0.17401 -0.18135 2.49486 D4 -2.89692 0.01489 0.00523 0.03654 0.04228 -2.85464 D5 0.66821 0.03049 0.01035 0.22808 0.23133 0.89953 D6 -0.13288 -0.00504 -0.00094 -0.08403 -0.08624 -0.21911 D7 2.61643 -0.01024 -0.00062 -0.03171 -0.02909 2.58734 D8 -0.10163 0.00536 0.00450 0.15983 0.15996 0.05833 D9 -0.90271 -0.03017 -0.00679 -0.15228 -0.15760 -1.06031 D10 0.11920 -0.00099 0.00146 0.03801 0.03812 0.15732 D11 -2.46415 0.00775 0.00938 -0.02402 -0.01467 -2.47883 D12 2.29298 -0.00728 0.00123 0.05924 0.06500 2.35798 D13 2.79972 -0.01998 -0.00752 -0.10534 -0.11592 2.68380 D14 0.21636 -0.01124 0.00040 -0.16737 -0.16871 0.04765 D15 -1.30969 -0.02627 -0.00775 -0.08411 -0.08903 -1.39873 D16 -2.81414 0.01516 0.00249 0.05567 0.05499 -2.75915 D17 0.88569 0.02390 0.01042 -0.00635 0.00220 0.88789 D18 -0.64037 0.00887 0.00226 0.07691 0.08188 -0.55849 D19 0.01340 0.00164 -0.00029 0.03402 0.03329 0.04669 D20 -3.08047 -0.00103 0.00128 0.03220 0.03491 -3.04555 D21 2.77365 -0.01339 -0.00621 -0.14287 -0.14635 2.62731 D22 -0.32021 -0.01606 -0.00464 -0.14469 -0.14473 -0.46494 D23 -2.60012 0.01317 0.00358 0.12629 0.11832 -2.48180 D24 0.58920 0.01050 0.00515 0.12448 0.11994 0.70914 D25 0.03657 -0.00390 0.00062 0.00224 0.00200 0.03856 D26 -3.01397 -0.00661 0.00322 -0.01144 -0.00700 -3.02096 D27 3.12909 -0.00116 -0.00101 0.00401 0.00021 3.12930 D28 0.07855 -0.00388 0.00159 -0.00967 -0.00878 0.06977 D29 -0.00310 0.00347 0.00019 -0.01617 -0.01513 -0.01823 D30 2.85331 -0.01417 -0.00312 -0.10435 -0.10338 2.74993 D31 -1.97282 -0.00131 0.01486 0.07551 0.09229 -1.88053 D32 3.05011 0.00610 -0.00229 -0.00206 -0.00560 3.04451 D33 -0.37666 -0.01154 -0.00560 -0.09025 -0.09385 -0.47051 D34 1.08039 0.00133 0.01238 0.08962 0.10182 1.18221 D35 -0.07666 -0.00074 -0.00122 -0.00484 -0.00559 -0.08225 D36 2.59435 -0.01625 -0.00466 -0.00995 -0.01314 2.58121 D37 -2.09563 -0.00726 0.01002 -0.18394 -0.17431 -2.26994 D38 -2.88882 0.01462 0.00474 0.10669 0.11221 -2.77661 D39 -0.21782 -0.00089 0.00130 0.10158 0.10467 -0.11315 D40 1.37539 0.00810 0.01598 -0.07242 -0.05650 1.31889 D41 1.89281 0.00333 -0.00414 0.01669 0.01403 1.90684 D42 -1.71937 -0.01218 -0.00757 0.01158 0.00648 -1.71289 D43 -0.12616 -0.00320 0.00711 -0.16241 -0.15469 -0.28085 Item Value Threshold Converged? Maximum Force 0.085634 0.000450 NO RMS Force 0.020489 0.000300 NO Maximum Displacement 0.391722 0.001800 NO RMS Displacement 0.090206 0.001200 NO Predicted change in Energy=-1.032846D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964591 -0.143824 -0.160950 2 6 0 0.491446 -0.191909 0.005376 3 6 0 1.242441 1.015655 0.118918 4 6 0 0.671213 2.226472 0.133395 5 6 0 -0.762332 2.405937 0.081597 6 6 0 -1.611863 1.221810 -0.012286 7 1 0 -1.282284 -1.288108 0.117155 8 1 0 1.169510 -1.094099 -0.571026 9 1 0 2.325435 0.922328 0.147779 10 1 0 1.271021 3.119600 0.109069 11 1 0 -1.033542 3.406076 0.504183 12 1 0 -2.702616 1.331186 0.542186 13 1 0 -1.048784 2.832554 -1.009251 14 1 0 -2.365234 1.353906 -0.864669 15 1 0 -1.808929 -0.599759 -0.574709 16 1 0 0.736203 -1.266543 0.595826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466294 0.000000 3 C 2.508726 1.426568 0.000000 4 C 2.894960 2.428429 1.338875 0.000000 5 C 2.569244 2.885580 2.439957 1.445664 0.000000 6 C 1.518558 2.534328 2.864745 2.498601 1.460367 7 H 1.219696 2.088125 3.417830 4.021030 3.730627 8 H 2.371828 1.267264 2.220902 3.430845 4.050701 9 H 3.472213 2.150655 1.087391 2.106525 3.426336 10 H 3.964946 3.403612 2.104161 1.076122 2.155132 11 H 3.612332 3.939529 3.323046 2.105977 1.119112 12 H 2.385537 3.579108 3.980225 3.514452 2.265377 13 H 3.096051 3.542479 3.134262 2.152062 1.205822 14 H 2.167998 3.362609 3.754620 3.313233 2.138102 15 H 1.044978 2.407190 3.521582 3.826237 3.249662 16 H 2.173915 1.250350 2.385822 3.524091 3.999643 6 7 8 9 10 6 C 0.000000 7 H 2.534771 0.000000 8 H 3.662193 2.553924 0.000000 9 H 3.951914 4.231147 2.432863 0.000000 10 H 3.453600 5.093851 4.269436 2.437476 0.000000 11 H 2.317804 4.716675 5.124557 4.192702 2.355672 12 H 1.228473 3.009766 4.702617 5.060041 4.379018 13 H 1.976233 4.278221 4.531167 4.046361 2.591241 14 H 1.145240 3.019436 4.309682 4.818058 4.157907 15 H 1.916577 1.108988 3.019185 4.464493 4.877219 16 H 3.474926 2.074580 1.256597 2.741817 4.445358 11 12 13 14 15 11 H 0.000000 12 H 2.663160 0.000000 13 H 1.618531 2.719600 0.000000 14 H 2.803313 1.446922 1.985030 0.000000 15 H 4.220420 2.403056 3.542234 2.051915 0.000000 16 H 4.997375 4.310052 4.750268 4.314940 2.879661 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 0.844417 1.123680 0.055628 2 6 0 1.408117 -0.228492 -0.006754 3 6 0 0.547892 -1.366500 -0.013540 4 6 0 -0.787242 -1.266546 -0.017208 5 6 0 -1.467193 0.008458 -0.061663 6 6 0 -0.664401 1.228228 -0.080592 7 1 0 1.795054 1.803301 -0.293746 8 1 0 2.501397 -0.491020 0.577861 9 1 0 1.022270 -2.343895 0.032098 10 1 0 -1.406044 -2.140539 0.088904 11 1 0 -2.504085 -0.129834 -0.459335 12 1 0 -1.164894 2.158719 -0.707361 13 1 0 -1.952411 0.213948 1.022931 14 1 0 -1.045193 1.953337 0.719901 15 1 0 0.973785 2.106193 0.387158 16 1 0 2.490584 -0.123170 -0.623640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7857376 4.5780608 2.4162661 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 145.6290698448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998678 0.003379 0.002616 -0.051227 Ang= 5.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.204133041503 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0097 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 0.002536466 0.009109068 0.030249556 2 6 0.030415864 -0.109251546 -0.020896362 3 6 0.018073045 0.010972311 0.007520615 4 6 0.024705966 -0.006118134 0.002006184 5 6 -0.015952179 0.059226601 -0.056945890 6 6 -0.088681867 -0.016837701 0.031651492 7 1 -0.000074175 0.014083058 0.048009948 8 1 -0.027815970 0.039473639 -0.008725583 9 1 0.002637914 -0.001138474 0.001188455 10 1 0.003899711 0.006392949 0.003157838 11 1 -0.009862130 -0.018035431 0.019605656 12 1 0.049185842 -0.012046599 0.009103572 13 1 0.019814510 -0.000248056 0.015001442 14 1 0.017157695 -0.002652933 -0.011966026 15 1 -0.022396181 -0.021436884 -0.080019431 16 1 -0.003644511 0.048508131 0.011058534 ------------------------------------------------------------------- Cartesian Forces: Max 0.109251546 RMS 0.032586051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059132820 RMS 0.015568401 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.78D-02 DEPred=-1.03D-01 R= 5.60D-01 TightC=F SS= 1.41D+00 RLast= 8.28D-01 DXNew= 8.4853D-01 2.4846D+00 Trust test= 5.60D-01 RLast= 8.28D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.06781 -0.06752 -0.03914 -0.03418 -0.00676 Eigenvalues --- -0.00349 -0.00223 -0.00074 0.00177 0.00581 Eigenvalues --- 0.00845 0.01601 0.02009 0.02143 0.04247 Eigenvalues --- 0.05215 0.07953 0.08689 0.08926 0.10915 Eigenvalues --- 0.11042 0.11523 0.12150 0.12732 0.13592 Eigenvalues --- 0.14494 0.17094 0.20010 0.24758 0.26393 Eigenvalues --- 0.27381 0.30036 0.35255 0.50737 0.53690 Eigenvalues --- 0.54282 0.61686 0.63858 0.65438 0.67245 Eigenvalues --- 0.93368 1.09321 RFO step: Lambda=-1.49609446D-01 EMin=-6.78113458D-02 Quartic linear search produced a step of 1.09864. Iteration 1 RMS(Cart)= 0.10634303 RMS(Int)= 0.07253325 Iteration 2 RMS(Cart)= 0.04143515 RMS(Int)= 0.02339599 Iteration 3 RMS(Cart)= 0.01168854 RMS(Int)= 0.01620326 Iteration 4 RMS(Cart)= 0.00042947 RMS(Int)= 0.01619581 Iteration 5 RMS(Cart)= 0.00000981 RMS(Int)= 0.01619581 Iteration 6 RMS(Cart)= 0.00000037 RMS(Int)= 0.01619581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77089 0.01312 0.05565 0.01834 0.08126 2.85215 R2 2.86966 -0.00097 0.05031 0.00817 0.06455 2.93421 R3 2.30489 -0.00225 0.01592 -0.02506 -0.00914 2.29575 R4 1.97472 0.05913 -0.00982 -0.28950 -0.29932 1.67540 R5 2.69582 0.02539 0.04903 0.02408 0.07424 2.77006 R6 2.39478 -0.03902 0.00196 -0.09989 -0.09794 2.29685 R7 2.36282 -0.03718 0.02839 -0.16458 -0.13619 2.22663 R8 2.53011 0.01104 0.01548 -0.01972 -0.01015 2.51995 R9 2.05487 0.00276 -0.00042 0.00175 0.00133 2.05620 R10 2.73191 0.03482 0.07591 -0.01460 0.05354 2.78544 R11 2.03358 0.00741 0.00549 0.01535 0.02084 2.05441 R12 2.75969 0.04057 0.10274 -0.03139 0.06954 2.82923 R13 2.11482 -0.00632 -0.00085 -0.03796 -0.03881 2.07601 R14 2.27867 -0.01837 0.01199 -0.05034 -0.03835 2.24032 R15 2.32148 -0.04064 -0.00071 -0.14342 -0.14413 2.17735 R16 2.16419 -0.00269 0.01315 0.02893 0.04209 2.20628 A1 2.02823 0.00523 0.01085 -0.00597 -0.00752 2.02071 A2 1.77421 0.00479 -0.07143 -0.12889 -0.23435 1.53986 A3 2.55521 -0.02851 -0.08406 -0.16430 -0.25622 2.29899 A4 2.36079 -0.01822 0.00548 -0.03739 -0.09328 2.26751 A5 1.65764 0.01939 0.07249 0.14381 0.23454 1.89218 A6 1.01277 -0.00464 0.05244 0.20453 0.34007 1.35284 A7 2.09904 0.00396 -0.00305 -0.02976 -0.03444 2.06461 A8 2.09794 -0.01218 -0.05662 -0.01458 -0.08710 2.01084 A9 1.85056 0.01215 0.10431 0.06610 0.15326 2.00382 A10 1.93601 0.00435 -0.02836 0.01095 -0.04068 1.89534 A11 2.19801 -0.02177 -0.15490 -0.06289 -0.21326 1.98475 A12 1.04509 0.01410 0.23383 0.07476 0.35188 1.39697 A13 2.14335 -0.00179 0.00873 0.01634 0.03196 2.17530 A14 2.04179 0.00031 -0.00703 -0.01247 -0.02289 2.01889 A15 2.09700 0.00163 -0.00177 -0.00280 -0.00835 2.08865 A16 2.13525 -0.00169 0.00448 0.00734 0.00926 2.14450 A17 2.10891 0.00161 0.00833 -0.00219 0.00713 2.11604 A18 2.03629 0.00019 -0.01206 -0.00326 -0.01463 2.02166 A19 2.06973 -0.00461 -0.00746 -0.00983 -0.01998 2.04975 A20 1.91530 0.01622 -0.04826 0.17979 0.12805 2.04334 A21 1.88799 -0.00948 0.10158 -0.12664 -0.03134 1.85665 A22 2.22426 -0.01706 0.01988 -0.16206 -0.14305 2.08121 A23 1.66144 0.01719 -0.14782 0.30288 0.15998 1.82142 A24 1.53864 0.00166 0.17111 -0.25560 -0.07313 1.46551 A25 2.08005 -0.00071 -0.01902 0.01897 0.01013 2.09018 A26 2.09753 -0.00696 -0.10061 0.01588 -0.08896 2.00857 A27 1.88731 -0.00278 0.20743 -0.09941 0.10932 1.99663 A28 1.99907 0.00305 0.12861 -0.06956 0.05364 2.05270 A29 1.91452 0.00007 -0.10133 0.08469 -0.02764 1.88688 A30 1.30941 0.01324 -0.16610 0.08814 -0.05842 1.25099 D1 -0.14067 0.00128 -0.05805 -0.02497 -0.07077 -0.21144 D2 -2.66968 0.00697 0.14965 0.03291 0.17495 -2.49473 D3 2.49486 -0.01508 -0.19924 -0.08666 -0.28426 2.21060 D4 -2.85464 0.02036 0.04645 0.26799 0.29979 -2.55486 D5 0.89953 0.02605 0.25415 0.32587 0.54551 1.44504 D6 -0.21911 0.00401 -0.09474 0.20630 0.08630 -0.13281 D7 2.58734 -0.00917 -0.03196 -0.10069 -0.10678 2.48056 D8 0.05833 -0.00348 0.17574 -0.04281 0.13894 0.19728 D9 -1.06031 -0.02552 -0.17315 -0.16237 -0.32026 -1.38058 D10 0.15732 -0.00163 0.04188 0.03012 0.05991 0.21723 D11 -2.47883 0.00769 -0.01612 0.12637 0.09570 -2.38313 D12 2.35798 -0.00469 0.07142 0.07202 0.14094 2.49892 D13 2.68380 -0.01753 -0.12735 -0.41619 -0.52827 2.15553 D14 0.04765 -0.00821 -0.18535 -0.31994 -0.49248 -0.44482 D15 -1.39873 -0.02059 -0.09781 -0.37429 -0.44724 -1.84596 D16 -2.75915 0.01403 0.06042 0.12913 0.18369 -2.57546 D17 0.88789 0.02335 0.00242 0.22538 0.21949 1.10738 D18 -0.55849 0.01097 0.08995 0.17103 0.26473 -0.29376 D19 0.04669 0.00170 0.03658 0.03312 0.06870 0.11539 D20 -3.04555 -0.00189 0.03836 0.00813 0.04757 -2.99798 D21 2.62731 -0.00889 -0.16078 -0.02659 -0.17752 2.44979 D22 -0.46494 -0.01248 -0.15901 -0.05158 -0.19865 -0.66359 D23 -2.48180 0.00890 0.12999 0.06600 0.16767 -2.31413 D24 0.70914 0.00531 0.13177 0.04101 0.14654 0.85568 D25 0.03856 -0.00618 0.00219 -0.03972 -0.04449 -0.00593 D26 -3.02096 -0.00791 -0.00769 -0.06776 -0.07720 -3.09816 D27 3.12930 -0.00252 0.00023 -0.01420 -0.02291 3.10639 D28 0.06977 -0.00425 -0.00965 -0.04224 -0.05562 0.01416 D29 -0.01823 0.00591 -0.01662 0.03974 0.02611 0.00788 D30 2.74993 -0.01088 -0.11358 0.02287 -0.08762 2.66231 D31 -1.88053 -0.00686 0.10139 -0.24824 -0.14233 -2.02286 D32 3.04451 0.00763 -0.00616 0.06670 0.05807 3.10258 D33 -0.47051 -0.00915 -0.10311 0.04984 -0.05565 -0.52617 D34 1.18221 -0.00514 0.11186 -0.22127 -0.11036 1.07185 D35 -0.08225 -0.00183 -0.00614 -0.03515 -0.03571 -0.11796 D36 2.58121 -0.01338 -0.01444 -0.10404 -0.11216 2.46905 D37 -2.26994 0.00264 -0.19150 0.01044 -0.17702 -2.44696 D38 -2.77661 0.00966 0.12328 -0.10497 0.01509 -2.76152 D39 -0.11315 -0.00189 0.11499 -0.17385 -0.06135 -0.17450 D40 1.31889 0.01413 -0.06208 -0.05937 -0.12622 1.19267 D41 1.90684 -0.00373 0.01541 0.00377 0.02502 1.93186 D42 -1.71289 -0.01528 0.00712 -0.06512 -0.05143 -1.76431 D43 -0.28085 0.00074 -0.16994 0.04936 -0.11629 -0.39714 Item Value Threshold Converged? Maximum Force 0.059133 0.000450 NO RMS Force 0.015568 0.000300 NO Maximum Displacement 0.587297 0.001800 NO RMS Displacement 0.137043 0.001200 NO Predicted change in Energy=-1.435638D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.034632 -0.189445 -0.245946 2 6 0 0.452567 -0.285806 -0.007356 3 6 0 1.221486 0.957800 0.097212 4 6 0 0.687264 2.179361 0.122202 5 6 0 -0.764640 2.419436 0.038565 6 6 0 -1.656936 1.222003 -0.068519 7 1 0 -1.169517 -1.191225 0.427939 8 1 0 1.046839 -1.048117 -0.744251 9 1 0 2.302941 0.842115 0.129229 10 1 0 1.312836 3.067642 0.161022 11 1 0 -1.148243 3.334078 0.510952 12 1 0 -2.655332 1.246916 0.506073 13 1 0 -0.947610 3.013670 -0.970832 14 1 0 -2.509978 1.471609 -0.825551 15 1 0 -1.586175 -0.678820 -0.738230 16 1 0 0.776222 -1.109934 0.770083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509295 0.000000 3 C 2.554212 1.465854 0.000000 4 C 2.951560 2.479701 1.333502 0.000000 5 C 2.638201 2.966822 2.466681 1.473994 0.000000 6 C 1.552717 2.593691 2.895270 2.539328 1.497166 7 H 1.214857 1.907989 3.231808 3.860306 3.654095 8 H 2.306111 1.215439 2.182261 3.361048 3.989759 9 H 3.513440 2.171346 1.088096 2.097305 3.450538 10 H 4.035449 3.466126 2.112783 1.087148 2.179696 11 H 3.605692 3.991841 3.381345 2.203085 1.098576 12 H 2.292451 3.503124 3.909025 3.491384 2.273342 13 H 3.285267 3.711512 3.173688 2.136260 1.185527 14 H 2.296016 3.540427 3.878056 3.409033 2.165935 15 H 0.886584 2.201160 3.355510 3.752075 3.298109 16 H 2.271301 1.178283 2.219581 3.353673 3.919927 6 7 8 9 10 6 C 0.000000 7 H 2.511517 0.000000 8 H 3.594504 2.511323 0.000000 9 H 3.982970 4.035054 2.431816 0.000000 10 H 3.504086 4.936727 4.222528 2.436041 0.000000 11 H 2.248424 4.526114 5.059402 4.273905 2.500070 12 H 1.152203 2.856270 4.531727 4.989022 4.379550 13 H 2.127764 4.436997 4.530703 4.061018 2.528561 14 H 1.167511 3.234000 4.359653 4.946924 4.258468 15 H 2.016594 1.340191 2.658792 4.265084 4.821711 16 H 3.472959 1.977264 1.539565 2.559699 4.255708 11 12 13 14 15 11 H 0.000000 12 H 2.574410 0.000000 13 H 1.529248 2.866877 0.000000 14 H 2.666336 1.358249 2.200011 0.000000 15 H 4.225587 2.529792 3.754511 2.342090 0.000000 16 H 4.849738 4.171331 4.796508 4.473201 2.835804 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 0.761564 1.241045 0.105340 2 6 0 1.473925 -0.084418 -0.011540 3 6 0 0.668662 -1.309236 -0.001609 4 6 0 -0.664321 -1.340085 -0.022440 5 6 0 -1.492407 -0.121025 -0.051150 6 6 0 -0.780900 1.196173 -0.067063 7 1 0 1.613127 1.719615 -0.616940 8 1 0 2.416191 -0.233968 0.741495 9 1 0 1.228209 -2.240867 0.052448 10 1 0 -1.207372 -2.280598 0.026763 11 1 0 -2.484055 -0.201019 -0.517095 12 1 0 -1.223799 2.034477 -0.721783 13 1 0 -2.107451 -0.110750 0.962304 14 1 0 -1.365188 1.932651 0.625244 15 1 0 0.974258 1.989808 0.529775 16 1 0 2.356946 -0.104077 -0.791437 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7039273 4.4291077 2.3707691 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 145.1163922716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999196 0.000568 0.002730 -0.039988 Ang= 4.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.133083756854 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 1.0063 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 0.054383789 0.043413429 0.104887557 2 6 0.051141120 -0.054673951 -0.030546381 3 6 0.007143382 0.001836167 0.002021864 4 6 -0.000423114 0.002826793 0.006544309 5 6 -0.009806078 0.026700982 -0.046933344 6 6 -0.047695344 -0.013644396 0.005949738 7 1 -0.023341393 0.032809956 0.023025704 8 1 -0.024713557 0.031279259 0.005347203 9 1 0.002150445 -0.001897201 0.000963774 10 1 0.000201294 0.001413920 0.001673924 11 1 -0.000469848 -0.008688861 0.025637858 12 1 0.026920235 -0.005800360 0.025086057 13 1 0.010473107 -0.015191960 0.007407618 14 1 0.026795874 -0.010734411 -0.015490656 15 1 -0.057041568 -0.060113384 -0.114188516 16 1 -0.015718342 0.030464017 -0.001386708 ------------------------------------------------------------------- Cartesian Forces: Max 0.114188516 RMS 0.034295009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.132071026 RMS 0.017809990 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -7.10D-02 DEPred=-1.44D-01 R= 4.95D-01 Trust test= 4.95D-01 RLast= 1.61D+00 DXMaxT set to 8.49D-01 ITU= 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.05824 -0.03477 -0.02506 -0.00675 -0.00348 Eigenvalues --- -0.00210 -0.00067 0.00175 0.00376 0.00842 Eigenvalues --- 0.01593 0.01969 0.02136 0.04032 0.06387 Eigenvalues --- 0.07421 0.07839 0.08290 0.09859 0.10355 Eigenvalues --- 0.10999 0.11546 0.12051 0.12244 0.13625 Eigenvalues --- 0.14664 0.16931 0.20096 0.24951 0.26625 Eigenvalues --- 0.27476 0.33894 0.35418 0.49583 0.52063 Eigenvalues --- 0.54249 0.59505 0.62564 0.65493 0.67199 Eigenvalues --- 0.86253 1.17415 RFO step: Lambda=-1.52601566D-01 EMin=-5.82447897D-02 Quartic linear search produced a step of 0.10052. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.821 Iteration 1 RMS(Cart)= 0.09649225 RMS(Int)= 0.03618792 Iteration 2 RMS(Cart)= 0.02578197 RMS(Int)= 0.01120209 Iteration 3 RMS(Cart)= 0.01002381 RMS(Int)= 0.00418542 Iteration 4 RMS(Cart)= 0.00001802 RMS(Int)= 0.00418533 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00418533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85215 0.01123 0.00817 -0.02521 -0.01627 2.83588 R2 2.93421 -0.02804 0.00649 -0.10621 -0.09859 2.83562 R3 2.29575 -0.01169 -0.00092 -0.07636 -0.07728 2.21846 R4 1.67540 0.13207 -0.03009 0.52775 0.49766 2.17306 R5 2.77006 0.00579 0.00746 0.01461 0.02278 2.79284 R6 2.29685 -0.03494 -0.00984 -0.05433 -0.06418 2.23267 R7 2.22663 -0.02654 -0.01369 -0.05535 -0.06904 2.15760 R8 2.51995 0.00530 -0.00102 -0.00125 -0.00299 2.51696 R9 2.05620 0.00237 0.00013 0.00011 0.00025 2.05645 R10 2.78544 0.00471 0.00538 -0.03649 -0.03240 2.75305 R11 2.05441 0.00133 0.00209 -0.00039 0.00170 2.05611 R12 2.82923 0.00500 0.00699 -0.06176 -0.05549 2.77375 R13 2.07601 0.00395 -0.00390 -0.00074 -0.00464 2.07137 R14 2.24032 -0.01554 -0.00386 -0.02014 -0.02400 2.21632 R15 2.17735 -0.01094 -0.01449 -0.29915 -0.31364 1.86371 R16 2.20628 -0.01183 0.00423 0.26136 0.26559 2.47187 A1 2.02071 -0.00217 -0.00076 0.02000 0.01927 2.03998 A2 1.53986 0.02293 -0.02356 0.14018 0.11767 1.65753 A3 2.29899 -0.01496 -0.02576 0.00376 -0.02551 2.27348 A4 2.26751 -0.03255 -0.00938 -0.11994 -0.13975 2.12776 A5 1.89218 0.01305 0.02358 0.01362 0.03688 1.92906 A6 1.35284 0.00482 0.03419 -0.14823 -0.11059 1.24225 A7 2.06461 0.00575 -0.00346 -0.03434 -0.04068 2.02393 A8 2.01084 -0.01005 -0.00876 -0.15642 -0.16518 1.84566 A9 2.00382 -0.00412 0.01541 0.12066 0.12427 2.12809 A10 1.89534 0.00424 -0.00409 0.07212 0.05303 1.94837 A11 1.98475 -0.00768 -0.02144 -0.17336 -0.18797 1.79678 A12 1.39697 0.01356 0.03537 0.24909 0.29719 1.69416 A13 2.17530 -0.00737 0.00321 -0.00300 0.00221 2.17751 A14 2.01889 0.00210 -0.00230 -0.00306 -0.00629 2.01261 A15 2.08865 0.00535 -0.00084 0.00618 0.00419 2.09284 A16 2.14450 -0.00349 0.00093 -0.00494 -0.00482 2.13969 A17 2.11604 0.00245 0.00072 0.00364 0.00467 2.12072 A18 2.02166 0.00103 -0.00147 0.00023 -0.00120 2.02047 A19 2.04975 0.00265 -0.00201 -0.00667 -0.00994 2.03981 A20 2.04334 0.00052 0.01287 0.04472 0.05783 2.10117 A21 1.85665 -0.00563 -0.00315 -0.03640 -0.04016 1.81649 A22 2.08121 -0.00707 -0.01438 -0.02515 -0.03871 2.04249 A23 1.82142 0.00250 0.01608 0.09157 0.10891 1.93033 A24 1.46551 0.01052 -0.00735 -0.08626 -0.08959 1.37592 A25 2.09018 0.00510 0.00102 0.02523 0.02813 2.11830 A26 2.00857 -0.00527 -0.00894 -0.00540 -0.01496 1.99361 A27 1.99663 -0.01059 0.01099 -0.12778 -0.11685 1.87978 A28 2.05270 -0.00312 0.00539 -0.03378 -0.03071 2.02200 A29 1.88688 0.00005 -0.00278 0.03604 0.03233 1.91921 A30 1.25099 0.01711 -0.00587 0.12982 0.12639 1.37738 D1 -0.21144 0.00187 -0.00711 -0.02406 -0.02933 -0.24077 D2 -2.49473 0.00019 0.01759 0.07478 0.08472 -2.41001 D3 2.21060 -0.00945 -0.02857 -0.20834 -0.24070 1.96990 D4 -2.55486 0.02676 0.03014 0.01980 0.05013 -2.50473 D5 1.44504 0.02508 0.05484 0.11864 0.16418 1.60922 D6 -0.13281 0.01544 0.00868 -0.16448 -0.16124 -0.29405 D7 2.48056 -0.00664 -0.01073 0.09235 0.08551 2.56608 D8 0.19728 -0.00832 0.01397 0.19119 0.19956 0.39684 D9 -1.38058 -0.01796 -0.03219 -0.09193 -0.12586 -1.50643 D10 0.21723 -0.00274 0.00602 0.01494 0.01935 0.23658 D11 -2.38313 0.00455 0.00962 0.05211 0.06198 -2.32114 D12 2.49892 -0.00922 0.01417 -0.04668 -0.02998 2.46894 D13 2.15553 0.00314 -0.05310 0.15328 0.09645 2.25198 D14 -0.44482 0.01043 -0.04951 0.19044 0.13908 -0.30575 D15 -1.84596 -0.00334 -0.04496 0.09166 0.04712 -1.79884 D16 -2.57546 0.01011 0.01847 -0.07239 -0.05855 -2.63401 D17 1.10738 0.01740 0.02206 -0.03522 -0.01593 1.09145 D18 -0.29376 0.00363 0.02661 -0.13401 -0.10788 -0.40164 D19 0.11539 0.00081 0.00691 0.04038 0.04818 0.16358 D20 -2.99798 -0.00260 0.00478 0.03507 0.04322 -2.95476 D21 2.44979 -0.00410 -0.01785 -0.15109 -0.17105 2.27874 D22 -0.66359 -0.00752 -0.01997 -0.15640 -0.17601 -0.83960 D23 -2.31413 0.01069 0.01685 0.10802 0.10949 -2.20464 D24 0.85568 0.00728 0.01473 0.10270 0.10453 0.96021 D25 -0.00593 -0.00410 -0.00447 -0.04342 -0.05125 -0.05719 D26 -3.09816 -0.00394 -0.00776 -0.01632 -0.02448 -3.12264 D27 3.10639 -0.00062 -0.00230 -0.03806 -0.04624 3.06015 D28 0.01416 -0.00045 -0.00559 -0.01095 -0.01946 -0.00530 D29 0.00788 0.00314 0.00262 0.02288 0.02697 0.03485 D30 2.66231 -0.00698 -0.00881 0.04249 0.03563 2.69794 D31 -2.02286 0.00251 -0.01431 -0.06309 -0.07607 -2.09893 D32 3.10258 0.00303 0.00584 -0.00277 0.00179 3.10437 D33 -0.52617 -0.00709 -0.00559 0.01685 0.01045 -0.51572 D34 1.07185 0.00240 -0.01109 -0.08874 -0.10125 0.97059 D35 -0.11796 -0.00066 -0.00359 -0.00911 -0.01177 -0.12973 D36 2.46905 -0.00869 -0.01127 -0.03803 -0.04990 2.41915 D37 -2.44696 0.01032 -0.01779 0.12057 0.10246 -2.34450 D38 -2.76152 0.00743 0.00152 -0.04933 -0.04765 -2.80916 D39 -0.17450 -0.00060 -0.00617 -0.07825 -0.08578 -0.26028 D40 1.19267 0.01841 -0.01269 0.08034 0.06658 1.25925 D41 1.93186 -0.00447 0.00252 0.00716 0.01187 1.94373 D42 -1.76431 -0.01250 -0.00517 -0.02176 -0.02626 -1.79057 D43 -0.39714 0.00651 -0.01169 0.13683 0.12610 -0.27104 Item Value Threshold Converged? Maximum Force 0.132071 0.000450 NO RMS Force 0.017810 0.000300 NO Maximum Displacement 0.426385 0.001800 NO RMS Displacement 0.112865 0.001200 NO Predicted change in Energy=-1.200666D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.008210 -0.168655 -0.228630 2 6 0 0.466572 -0.307053 0.012025 3 6 0 1.229833 0.955752 0.095476 4 6 0 0.685278 2.169977 0.151342 5 6 0 -0.752302 2.390067 0.065674 6 6 0 -1.600831 1.197263 -0.042321 7 1 0 -1.308343 -1.073968 0.455849 8 1 0 0.868905 -1.002760 -0.854004 9 1 0 2.312526 0.846458 0.087240 10 1 0 1.299346 3.067149 0.194389 11 1 0 -1.203927 3.283900 0.511296 12 1 0 -2.429699 1.209334 0.491992 13 1 0 -0.880375 3.074406 -0.878150 14 1 0 -2.499654 1.371698 -0.976506 15 1 0 -1.733588 -0.847320 -0.807928 16 1 0 0.881562 -0.914966 0.884848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500683 0.000000 3 C 2.525505 1.477907 0.000000 4 C 2.912298 2.490566 1.331918 0.000000 5 C 2.588273 2.960234 2.446836 1.456850 0.000000 6 C 1.500547 2.557357 2.844289 2.491981 1.467803 7 H 1.173961 1.983799 3.269858 3.819742 3.530008 8 H 2.147181 1.181476 2.206253 3.333272 3.871097 9 H 3.486763 2.178025 1.088226 2.098512 3.431671 10 H 3.996772 3.480231 2.114855 1.088049 2.164317 11 H 3.536373 3.991839 3.393577 2.222495 1.096122 12 H 2.106841 3.304267 3.689675 3.277492 2.095122 13 H 3.309933 3.747124 3.144776 2.080652 1.172828 14 H 2.270773 3.548787 3.902721 3.471755 2.275182 15 H 1.149933 2.409339 3.584561 3.984369 3.493820 16 H 2.316906 1.141751 2.060095 3.177017 3.776745 6 7 8 9 10 6 C 0.000000 7 H 2.343547 0.000000 8 H 3.405661 2.541888 0.000000 9 H 3.931185 4.115167 2.527763 0.000000 10 H 3.458834 4.900740 4.224757 2.443253 0.000000 11 H 2.195013 4.359472 4.953396 4.299580 2.532545 12 H 0.986234 2.544054 4.193549 4.773280 4.176819 13 H 2.177460 4.378551 4.436648 4.011278 2.429316 14 H 1.308057 3.074434 4.123136 4.956260 4.321799 15 H 2.187258 1.352530 2.607538 4.476746 5.052366 16 H 3.388721 2.237187 1.741113 2.405504 4.063068 11 12 13 14 15 11 H 0.000000 12 H 2.409713 0.000000 13 H 1.441920 2.784992 0.000000 14 H 2.747541 1.479101 2.351798 0.000000 15 H 4.368968 2.530650 4.014080 2.353575 0.000000 16 H 4.703114 3.953661 4.704006 4.486211 3.115939 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 0.966155 1.048990 0.083287 2 6 0 1.442734 -0.369805 -0.025992 3 6 0 0.394413 -1.410270 0.025637 4 6 0 -0.915196 -1.171704 -0.019253 5 6 0 -1.466535 0.176276 -0.056516 6 6 0 -0.505698 1.285437 -0.088128 7 1 0 1.755884 1.479919 -0.670909 8 1 0 2.237120 -0.508652 0.837466 9 1 0 0.756784 -2.431182 0.128896 10 1 0 -1.642567 -1.978699 0.040247 11 1 0 -2.453581 0.359663 -0.496507 12 1 0 -0.727925 2.029720 -0.695841 13 1 0 -2.135836 0.237397 0.904643 14 1 0 -0.862245 2.209637 0.766120 15 1 0 1.469557 1.967604 0.557715 16 1 0 2.107574 -0.718953 -0.886037 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7691575 4.5231361 2.4251446 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 145.6914194724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995096 0.006304 -0.001935 0.098694 Ang= 11.35 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) = 0.104539445039 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0050 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 -0.022418272 -0.042282370 0.040009961 2 6 0.036972231 -0.031406056 -0.041702718 3 6 0.011505501 0.003871286 -0.007071141 4 6 0.013293977 0.003997624 0.009454313 5 6 -0.003708377 0.045104455 -0.044682321 6 6 -0.040526476 -0.014311882 -0.079691773 7 1 -0.013011430 0.023801271 0.019789800 8 1 -0.004500934 0.021155422 0.016043994 9 1 0.001951765 -0.001802761 0.001196917 10 1 0.001517961 0.001037855 0.002521699 11 1 0.000410898 -0.003622472 0.032175414 12 1 -0.044969961 -0.002852907 0.061422759 13 1 0.003961598 -0.017070994 -0.005042955 14 1 0.052998828 -0.006501332 0.026307892 15 1 0.029649285 0.016172940 -0.026799822 16 1 -0.023126594 0.004709919 -0.003932018 ------------------------------------------------------------------- Cartesian Forces: Max 0.079691773 RMS 0.027285333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071036555 RMS 0.013580121 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.85D-02 DEPred=-1.20D-01 R= 2.38D-01 Trust test= 2.38D-01 RLast= 1.06D+00 DXMaxT set to 8.49D-01 ITU= 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03230 -0.02504 -0.00649 -0.00349 -0.00211 Eigenvalues --- -0.00060 0.00173 0.00413 0.00840 0.01591 Eigenvalues --- 0.01903 0.02121 0.03867 0.05710 0.06933 Eigenvalues --- 0.07471 0.08433 0.09199 0.10230 0.11002 Eigenvalues --- 0.11510 0.11968 0.12059 0.13723 0.14742 Eigenvalues --- 0.16346 0.19806 0.20956 0.25229 0.26803 Eigenvalues --- 0.27661 0.35353 0.37607 0.50420 0.54256 Eigenvalues --- 0.57411 0.60605 0.62878 0.65216 0.67903 Eigenvalues --- 0.80734 1.17694 RFO step: Lambda=-9.84328410D-02 EMin=-3.23023698D-02 Quartic linear search produced a step of -0.31074. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.800 Iteration 1 RMS(Cart)= 0.05552845 RMS(Int)= 0.05914396 Iteration 2 RMS(Cart)= 0.02873778 RMS(Int)= 0.02914681 Iteration 3 RMS(Cart)= 0.02780436 RMS(Int)= 0.00177641 Iteration 4 RMS(Cart)= 0.00012543 RMS(Int)= 0.00176754 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00176754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83588 0.01067 0.00506 0.01288 0.01825 2.85413 R2 2.83562 0.00113 0.03063 -0.04217 -0.01148 2.82415 R3 2.21846 -0.00349 0.02401 -0.03948 -0.01547 2.20300 R4 2.17306 -0.01475 -0.15464 0.22351 0.06887 2.24193 R5 2.79284 0.01232 -0.00708 0.03366 0.02634 2.81918 R6 2.23267 -0.02575 0.01994 -0.06169 -0.04175 2.19092 R7 2.15760 -0.01392 0.02145 -0.05133 -0.02988 2.12772 R8 2.51696 0.01067 0.00093 -0.00479 -0.00404 2.51292 R9 2.05645 0.00211 -0.00008 -0.00026 -0.00033 2.05612 R10 2.75305 0.02218 0.01007 0.00527 0.01520 2.76825 R11 2.05611 0.00181 -0.00053 0.00271 0.00218 2.05829 R12 2.77375 0.02918 0.01724 0.03694 0.05434 2.82809 R13 2.07137 0.00996 0.00144 0.00470 0.00614 2.07751 R14 2.21632 -0.00634 0.00746 -0.00657 0.00089 2.21721 R15 1.86371 0.07104 0.09746 0.49455 0.59201 2.45572 R16 2.47187 -0.05607 -0.08253 -0.50667 -0.58920 1.88267 A1 2.03998 0.00765 -0.00599 0.03998 0.03342 2.07340 A2 1.65753 0.01255 -0.03656 0.05181 0.01597 1.67350 A3 2.27348 -0.02051 0.00793 -0.12682 -0.11764 2.15585 A4 2.12776 -0.02234 0.04342 -0.12744 -0.08234 2.04542 A5 1.92906 0.00927 -0.01146 0.07651 0.06417 1.99323 A6 1.24225 0.00816 0.03437 0.03617 0.07963 1.32188 A7 2.02393 0.00420 0.01264 -0.03599 -0.02254 2.00139 A8 1.84566 0.00527 0.05133 -0.08474 -0.03455 1.81111 A9 2.12809 -0.01903 -0.03861 0.06680 0.02916 2.15725 A10 1.94837 -0.00499 -0.01648 0.01617 0.00360 1.95197 A11 1.79678 0.00890 0.05841 -0.12748 -0.07181 1.72498 A12 1.69416 0.00525 -0.09235 0.21139 0.11678 1.81095 A13 2.17751 -0.00376 -0.00069 0.01030 0.00919 2.18670 A14 2.01261 0.00030 0.00195 -0.01220 -0.01005 2.00256 A15 2.09284 0.00352 -0.00130 0.00204 0.00097 2.09380 A16 2.13969 -0.00101 0.00150 0.00558 0.00701 2.14670 A17 2.12072 -0.00029 -0.00145 0.00083 -0.00062 2.12010 A18 2.02047 0.00136 0.00037 -0.00796 -0.00753 2.01294 A19 2.03981 0.00222 0.00309 -0.00874 -0.00534 2.03447 A20 2.10117 -0.00382 -0.01797 0.02628 0.00825 2.10942 A21 1.81649 0.00005 0.01248 0.00198 0.01395 1.83044 A22 2.04249 -0.00285 0.01203 -0.02576 -0.01402 2.02847 A23 1.93033 -0.00451 -0.03384 0.02372 -0.01041 1.91992 A24 1.37592 0.01341 0.02784 -0.00602 0.02076 1.39669 A25 2.11830 -0.00866 -0.00874 -0.00736 -0.01659 2.10171 A26 1.99361 0.00050 0.00465 0.06032 0.06289 2.05650 A27 1.87978 0.00367 0.03631 -0.09259 -0.05608 1.82370 A28 2.02200 0.00475 0.00954 -0.08683 -0.07509 1.94691 A29 1.91921 -0.00402 -0.01005 0.11043 0.10073 2.01995 A30 1.37738 0.01083 -0.03927 0.04292 0.00775 1.38513 D1 -0.24077 0.00261 0.00911 0.01553 0.02459 -0.21618 D2 -2.41001 0.00216 -0.02633 0.08498 0.05964 -2.35037 D3 1.96990 0.00120 0.07479 -0.15691 -0.08231 1.88759 D4 -2.50473 0.01710 -0.01558 0.11456 0.09790 -2.40683 D5 1.60922 0.01664 -0.05102 0.18400 0.13295 1.74217 D6 -0.29405 0.01568 0.05010 -0.05788 -0.00900 -0.30306 D7 2.56608 -0.00929 -0.02657 -0.00716 -0.02967 2.53640 D8 0.39684 -0.00975 -0.06201 0.06229 0.00538 0.40222 D9 -1.50643 -0.01071 0.03911 -0.17960 -0.13658 -1.64301 D10 0.23658 -0.00207 -0.00601 -0.03047 -0.03689 0.19969 D11 -2.32114 0.00214 -0.01926 0.05659 0.03663 -2.28452 D12 2.46894 -0.01183 0.00931 0.03024 0.03818 2.50713 D13 2.25198 0.00417 -0.02997 -0.02709 -0.05469 2.19728 D14 -0.30575 0.00838 -0.04322 0.05997 0.01882 -0.28693 D15 -1.79884 -0.00559 -0.01464 0.03362 0.02037 -1.77847 D16 -2.63401 0.01323 0.01819 0.02545 0.04612 -2.58788 D17 1.09145 0.01744 0.00495 0.11252 0.11964 1.21109 D18 -0.40164 0.00347 0.03352 0.08617 0.12119 -0.28045 D19 0.16358 -0.00363 -0.01497 0.01914 0.00484 0.16842 D20 -2.95476 -0.00627 -0.01343 0.01199 -0.00173 -2.95649 D21 2.27874 0.00261 0.05315 -0.10915 -0.05446 2.22428 D22 -0.83960 -0.00004 0.05469 -0.11630 -0.06104 -0.90064 D23 -2.20464 0.01097 -0.03402 0.07519 0.04395 -2.16069 D24 0.96021 0.00833 -0.03248 0.06804 0.03737 0.99758 D25 -0.05719 -0.00012 0.01593 -0.04620 -0.03012 -0.08730 D26 -3.12264 -0.00108 0.00761 -0.02028 -0.01293 -3.13557 D27 3.06015 0.00259 0.01437 -0.03891 -0.02335 3.03680 D28 -0.00530 0.00163 0.00605 -0.01299 -0.00616 -0.01146 D29 0.03485 0.00295 -0.00838 0.02447 0.01563 0.05047 D30 2.69794 -0.00773 -0.01107 -0.00133 -0.01268 2.68527 D31 -2.09893 0.00731 0.02364 -0.00199 0.02171 -2.07721 D32 3.10437 0.00379 -0.00055 0.00025 -0.00035 3.10401 D33 -0.51572 -0.00688 -0.00325 -0.02555 -0.02866 -0.54438 D34 0.97059 0.00815 0.03146 -0.02620 0.00573 0.97633 D35 -0.12973 -0.00107 0.00366 0.01648 0.02029 -0.10943 D36 2.41915 -0.00677 0.01551 -0.02565 -0.00693 2.41222 D37 -2.34450 0.00554 -0.03184 0.04632 0.01435 -2.33015 D38 -2.80916 0.00957 0.01481 0.02704 0.04116 -2.76800 D39 -0.26028 0.00387 0.02665 -0.01510 0.01394 -0.24635 D40 1.25925 0.01618 -0.02069 0.05687 0.03522 1.29447 D41 1.94373 -0.00297 -0.00369 0.03153 0.02685 1.97058 D42 -1.79057 -0.00867 0.00816 -0.01060 -0.00037 -1.79095 D43 -0.27104 0.00364 -0.03918 0.06137 0.02091 -0.25013 Item Value Threshold Converged? Maximum Force 0.071037 0.000450 NO RMS Force 0.013580 0.000300 NO Maximum Displacement 0.500402 0.001800 NO RMS Displacement 0.094742 0.001200 NO Predicted change in Energy=-9.160287D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009174 -0.164401 -0.258506 2 6 0 0.471047 -0.332764 -0.010066 3 6 0 1.235278 0.944710 0.087967 4 6 0 0.696857 2.158675 0.156516 5 6 0 -0.742942 2.400726 0.036882 6 6 0 -1.615274 1.192881 -0.103976 7 1 0 -1.350782 -0.988953 0.491463 8 1 0 0.828445 -0.981821 -0.901787 9 1 0 2.317199 0.829419 0.084997 10 1 0 1.315920 3.052512 0.221141 11 1 0 -1.206715 3.283608 0.499541 12 1 0 -2.694500 1.297373 0.612323 13 1 0 -0.855288 3.089182 -0.906534 14 1 0 -2.307008 1.239919 -0.819402 15 1 0 -1.651881 -0.911801 -0.918667 16 1 0 0.895910 -0.857983 0.890699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510338 0.000000 3 C 2.527397 1.491844 0.000000 4 C 2.911952 2.507191 1.329777 0.000000 5 C 2.595768 2.991311 2.456816 1.464896 0.000000 6 C 1.494474 2.586338 2.867765 2.519238 1.496561 7 H 1.165777 2.000295 3.254162 3.769957 3.473620 8 H 2.111593 1.159385 2.203780 3.316630 3.846034 9 H 3.488615 2.183572 1.088051 2.097033 3.440317 10 H 3.998081 3.496764 2.113544 1.089201 2.167415 11 H 3.535877 4.019046 3.406343 2.237572 1.099373 12 H 2.394881 3.614610 3.980261 3.528583 2.314541 13 H 3.321058 3.777901 3.155671 2.098826 1.173298 14 H 1.992761 3.293319 3.668550 3.289336 2.127675 15 H 1.186377 2.380685 3.577098 4.012531 3.565400 16 H 2.330466 1.125940 2.002311 3.111088 3.746200 6 7 8 9 10 6 C 0.000000 7 H 2.277038 0.000000 8 H 3.367134 2.586547 0.000000 9 H 3.953753 4.114096 2.543762 0.000000 10 H 3.486520 4.849516 4.215974 2.441974 0.000000 11 H 2.214112 4.274996 4.929450 4.314263 2.548450 12 H 1.299513 2.654707 4.460762 5.061046 4.395111 13 H 2.194912 4.339481 4.405456 4.019246 2.446863 14 H 0.996265 2.756919 3.843694 4.729667 4.182563 15 H 2.257154 1.443980 2.481372 4.448909 5.081612 16 H 3.391380 2.285644 1.798025 2.348733 3.989572 11 12 13 14 15 11 H 0.000000 12 H 2.484220 0.000000 13 H 1.462310 2.983322 0.000000 14 H 2.669629 1.484348 2.352628 0.000000 15 H 4.450948 2.882956 4.079531 2.251432 0.000000 16 H 4.661202 4.196915 4.677269 4.193366 3.125370 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 0.926575 1.079461 0.088716 2 6 0 1.474699 -0.322264 -0.037185 3 6 0 0.444615 -1.400331 0.010734 4 6 0 -0.870591 -1.208599 -0.031461 5 6 0 -1.483424 0.121935 -0.025558 6 6 0 -0.547726 1.289860 -0.036262 7 1 0 1.603389 1.547087 -0.737289 8 1 0 2.226386 -0.404588 0.841656 9 1 0 0.844233 -2.408154 0.102671 10 1 0 -1.568706 -2.043449 0.013494 11 1 0 -2.473650 0.288704 -0.473063 12 1 0 -0.961222 2.225420 -0.837811 13 1 0 -2.143415 0.145289 0.944233 14 1 0 -0.752398 2.014118 0.616504 15 1 0 1.498212 1.959172 0.642640 16 1 0 2.062285 -0.683970 -0.926933 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7062423 4.4942864 2.4064003 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 145.3479901068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 -0.004483 -0.005742 -0.016438 Ang= -2.06 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) = 0.938161679055E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0045 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 -0.025483426 -0.064615065 0.051901304 2 6 0.029480918 -0.005605658 -0.039080009 3 6 0.009808590 -0.000142097 -0.010093788 4 6 0.004353127 0.006748752 0.007380824 5 6 -0.013278684 0.029754853 -0.038353600 6 6 -0.044633729 -0.002773765 0.057121444 7 1 -0.010511420 0.020843047 0.010796835 8 1 0.001793222 0.013547383 0.015380043 9 1 0.002056043 -0.001681433 0.001373810 10 1 0.001018905 0.000580547 0.002702453 11 1 0.002229439 -0.006648619 0.029545420 12 1 0.064496423 -0.012684052 -0.011834954 13 1 0.004170932 -0.018816739 -0.002831040 14 1 -0.035394039 0.016648926 -0.063348335 15 1 0.033075436 0.031576243 -0.008686561 16 1 -0.023181737 -0.006732325 -0.001973848 ------------------------------------------------------------------- Cartesian Forces: Max 0.064615065 RMS 0.026307207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070852108 RMS 0.013318854 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.07D-02 DEPred=-9.16D-02 R= 1.17D-01 Trust test= 1.17D-01 RLast= 9.50D-01 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -1.76925 -0.02381 -0.00634 -0.00349 -0.00211 Eigenvalues --- -0.00058 0.00171 0.00396 0.00838 0.01588 Eigenvalues --- 0.01869 0.02110 0.03783 0.05557 0.06906 Eigenvalues --- 0.07457 0.08348 0.09346 0.10233 0.11072 Eigenvalues --- 0.11479 0.11662 0.12050 0.14460 0.14715 Eigenvalues --- 0.16318 0.20117 0.21083 0.24653 0.26490 Eigenvalues --- 0.27145 0.33126 0.36294 0.48215 0.52979 Eigenvalues --- 0.56578 0.56864 0.61192 0.64914 0.66609 Eigenvalues --- 0.77269 1.14258 RFO step: Lambda=-1.77049692D+00 EMin=-1.76924929D+00 I= 1 Eig= -1.77D+00 Dot1= 2.82D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -2.38D-02 Dot1= -1.27D-02 I= 2 Stepn= -3.00D-01 RXN= 6.71D-01 EDone=F I= 3 Eig= -6.34D-03 Dot1= 2.00D-03 I= 3 Stepn= 1.50D-01 RXN= 6.87D-01 EDone=F Mixed 3 eigenvectors in step. Raw Step.Grad= 4.28D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.32D-03. Quartic linear search produced a step of -0.43541. Iteration 1 RMS(Cart)= 0.07487631 RMS(Int)= 0.01147164 Iteration 2 RMS(Cart)= 0.01078092 RMS(Int)= 0.00225241 Iteration 3 RMS(Cart)= 0.00005076 RMS(Int)= 0.00225124 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00225124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85413 0.00654 -0.00794 0.04285 0.03479 2.88892 R2 2.82415 0.00482 0.00500 0.03957 0.04499 2.86914 R3 2.20300 -0.00472 0.00673 0.02001 0.02674 2.22974 R4 2.24193 -0.03298 -0.02999 -0.25981 -0.28979 1.95213 R5 2.81918 0.00809 -0.01147 0.03116 0.01990 2.83907 R6 2.19092 -0.01886 0.01818 -0.09429 -0.07611 2.11481 R7 2.12772 -0.00719 0.01301 -0.03898 -0.02597 2.10175 R8 2.51292 0.01145 0.00176 0.04338 0.04500 2.55792 R9 2.05612 0.00222 0.00014 0.00821 0.00835 2.06447 R10 2.76825 0.01328 -0.00662 0.09422 0.08741 2.85566 R11 2.05829 0.00122 -0.00095 0.00382 0.00287 2.06116 R12 2.82809 0.00501 -0.02366 0.11170 0.08784 2.91593 R13 2.07751 0.00615 -0.00267 0.05023 0.04755 2.12507 R14 2.21721 -0.00916 -0.00039 -0.02333 -0.02372 2.19349 R15 2.45572 -0.06111 -0.25777 0.12906 -0.12871 2.32701 R16 1.88267 0.07085 0.25654 -0.03144 0.22510 2.10777 A1 2.07340 0.00516 -0.01455 0.02473 0.01067 2.08406 A2 1.67350 0.01216 -0.00695 0.03046 0.02333 1.69683 A3 2.15585 -0.01158 0.05122 -0.05127 -0.00251 2.15334 A4 2.04542 -0.01483 0.03585 -0.02837 0.00498 2.05041 A5 1.99323 0.00183 -0.02794 -0.00437 -0.03129 1.96194 A6 1.32188 0.00982 -0.03467 0.06042 0.02237 1.34425 A7 2.00139 0.00181 0.00982 0.03226 0.04099 2.04238 A8 1.81111 0.00851 0.01504 0.09722 0.11084 1.92195 A9 2.15725 -0.02123 -0.01270 -0.13674 -0.15384 2.00341 A10 1.95197 -0.00533 -0.00157 -0.02294 -0.03099 1.92098 A11 1.72498 0.01365 0.03127 0.13130 0.16993 1.89491 A12 1.81095 0.00176 -0.05085 -0.12202 -0.17300 1.63795 A13 2.18670 -0.00464 -0.00400 -0.02088 -0.02443 2.16227 A14 2.00256 0.00091 0.00438 0.00591 0.01007 2.01263 A15 2.09380 0.00378 -0.00042 0.01512 0.01443 2.10823 A16 2.14670 -0.00039 -0.00305 -0.00087 -0.00418 2.14252 A17 2.12010 -0.00034 0.00027 -0.00582 -0.00549 2.11461 A18 2.01294 0.00094 0.00328 0.00815 0.01133 2.02427 A19 2.03447 0.00334 0.00233 0.01717 0.01918 2.05365 A20 2.10942 -0.00633 -0.00359 -0.04504 -0.04893 2.06048 A21 1.83044 0.00107 -0.00607 0.00746 0.00253 1.83296 A22 2.02847 -0.00147 0.00610 0.00690 0.01314 2.04161 A23 1.91992 -0.00625 0.00453 -0.05398 -0.04955 1.87037 A24 1.39669 0.01324 -0.00904 0.08475 0.07661 1.47329 A25 2.10171 -0.00427 0.00722 -0.04700 -0.03934 2.06238 A26 2.05650 -0.00909 -0.02739 -0.03526 -0.06097 1.99554 A27 1.82370 0.01344 0.02442 0.09561 0.11747 1.94117 A28 1.94691 0.00699 0.03269 0.06607 0.09746 2.04436 A29 2.01995 -0.01246 -0.04386 -0.07700 -0.11746 1.90249 A30 1.38513 0.00972 -0.00338 0.01462 0.01709 1.40222 D1 -0.21618 0.00449 -0.01071 0.02256 0.01232 -0.20386 D2 -2.35037 0.00412 -0.02597 -0.03549 -0.06398 -2.41435 D3 1.88759 0.00742 0.03584 0.12869 0.15995 2.04754 D4 -2.40683 0.01129 -0.04263 0.02248 -0.01802 -2.42485 D5 1.74217 0.01093 -0.05789 -0.03557 -0.09433 1.64784 D6 -0.30306 0.01423 0.00392 0.12860 0.12960 -0.17345 D7 2.53640 -0.00905 0.01292 -0.07260 -0.06009 2.47631 D8 0.40222 -0.00941 -0.00234 -0.13065 -0.13640 0.26582 D9 -1.64301 -0.00611 0.05947 0.03353 0.08753 -1.55548 D10 0.19969 -0.00527 0.01606 -0.01366 0.00184 0.20154 D11 -2.28452 0.00267 -0.01595 -0.01120 -0.02876 -2.31328 D12 2.50713 -0.01339 -0.01663 -0.06904 -0.08610 2.42103 D13 2.19728 0.00356 0.02381 0.02542 0.04833 2.24562 D14 -0.28693 0.01149 -0.00819 0.02788 0.01773 -0.26920 D15 -1.77847 -0.00456 -0.00887 -0.02996 -0.03961 -1.81808 D16 -2.58788 0.01008 -0.02008 0.08396 0.06171 -2.52618 D17 1.21109 0.01801 -0.05209 0.08642 0.03110 1.24219 D18 -0.28045 0.00196 -0.05277 0.02858 -0.02623 -0.30668 D19 0.16842 -0.00327 -0.00211 -0.03831 -0.03989 0.12853 D20 -2.95649 -0.00685 0.00076 -0.04826 -0.04570 -3.00219 D21 2.22428 0.00517 0.02371 0.09390 0.11522 2.33950 D22 -0.90064 0.00159 0.02658 0.08395 0.10941 -0.79123 D23 -2.16069 0.01203 -0.01914 0.01305 -0.01281 -2.17350 D24 0.99758 0.00846 -0.01627 0.00310 -0.01862 0.97896 D25 -0.08730 0.00058 0.01311 0.02825 0.03992 -0.04738 D26 -3.13557 -0.00237 0.00563 0.00821 0.01342 -3.12215 D27 3.03680 0.00429 0.01017 0.03858 0.04597 3.08277 D28 -0.01146 0.00135 0.00268 0.01854 0.01946 0.00800 D29 0.05047 0.00009 -0.00680 -0.00402 -0.01077 0.03970 D30 2.68527 -0.00966 0.00552 -0.04571 -0.03992 2.64534 D31 -2.07721 0.00521 -0.00945 0.04875 0.03898 -2.03823 D32 3.10401 0.00281 0.00015 0.01423 0.01367 3.11768 D33 -0.54438 -0.00694 0.01248 -0.02746 -0.01548 -0.55986 D34 0.97633 0.00792 -0.00250 0.06700 0.06342 1.03975 D35 -0.10943 0.00286 -0.00884 0.00038 -0.00766 -0.11709 D36 2.41222 -0.00987 0.00302 -0.03380 -0.03185 2.38037 D37 -2.33015 0.00008 -0.00625 -0.01488 -0.02477 -2.35492 D38 -2.76800 0.01368 -0.01792 0.05566 0.03947 -2.72853 D39 -0.24635 0.00095 -0.00607 0.02147 0.01527 -0.23108 D40 1.29447 0.01090 -0.01534 0.04040 0.02236 1.31682 D41 1.97058 0.00174 -0.01169 -0.01973 -0.02963 1.94095 D42 -1.79095 -0.01099 0.00016 -0.05392 -0.05383 -1.84478 D43 -0.25013 -0.00104 -0.00910 -0.03499 -0.04674 -0.29687 Item Value Threshold Converged? Maximum Force 0.070852 0.000450 NO RMS Force 0.013319 0.000300 NO Maximum Displacement 0.238332 0.001800 NO RMS Displacement 0.079094 0.001200 NO Predicted change in Energy=-2.998471D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020433 -0.177547 -0.240717 2 6 0 0.486164 -0.317944 -0.022702 3 6 0 1.282721 0.952013 0.076437 4 6 0 0.730934 2.186960 0.127903 5 6 0 -0.758699 2.421645 0.030439 6 6 0 -1.673270 1.183788 -0.080253 7 1 0 -1.357607 -1.033552 0.498065 8 1 0 0.927270 -0.987899 -0.803082 9 1 0 2.367369 0.822861 0.095094 10 1 0 1.353051 3.081252 0.181607 11 1 0 -1.186006 3.327499 0.541731 12 1 0 -2.696341 1.178332 0.605053 13 1 0 -0.902673 3.041819 -0.940122 14 1 0 -2.433043 1.363600 -0.876806 15 1 0 -1.567677 -0.807441 -0.849730 16 1 0 0.775332 -0.984103 0.819677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528749 0.000000 3 C 2.584765 1.502373 0.000000 4 C 2.965478 2.521337 1.353592 0.000000 5 C 2.626371 3.009626 2.515815 1.511152 0.000000 6 C 1.518281 2.630906 2.969201 2.613404 1.543043 7 H 1.179927 2.045185 3.330400 3.856257 3.537760 8 H 2.183225 1.119110 2.159434 3.314364 3.893871 9 H 3.548349 2.203235 1.092469 2.130671 3.511778 10 H 4.053585 3.513940 2.132995 1.090721 2.217526 11 H 3.595134 4.050184 3.457462 2.268643 1.124537 12 H 2.315686 3.572290 4.020397 3.604333 2.372860 13 H 3.296566 3.749471 3.190083 2.130759 1.160747 14 H 2.185225 3.475464 3.858105 3.420250 2.178527 15 H 1.033025 2.267563 3.475375 3.899463 3.443274 16 H 2.236009 1.112200 2.135039 3.245945 3.817756 6 7 8 9 10 6 C 0.000000 7 H 2.313156 0.000000 8 H 3.464320 2.629777 0.000000 9 H 4.060514 4.181399 2.481825 0.000000 10 H 3.581558 4.937552 4.208193 2.477227 0.000000 11 H 2.284686 4.364644 4.989701 4.370259 2.576264 12 H 1.231401 2.587679 4.450388 5.101722 4.494217 13 H 2.187572 4.345571 4.427877 4.085170 2.519548 14 H 1.115385 2.965328 4.102034 4.927569 4.290113 15 H 2.137344 1.382681 2.501899 4.362930 4.971543 16 H 3.391942 2.157616 1.629860 2.514900 4.155479 11 12 13 14 15 11 H 0.000000 12 H 2.627555 0.000000 13 H 1.535506 3.012871 0.000000 14 H 2.724748 1.516429 2.272105 0.000000 15 H 4.379449 2.708056 3.907327 2.337308 0.000000 16 H 4.744893 4.095692 4.703258 4.322433 2.882329 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 0.667754 1.277274 0.094487 2 6 0 1.507870 0.004899 -0.016599 3 6 0 0.770425 -1.303868 0.004085 4 6 0 -0.578506 -1.410724 -0.030250 5 6 0 -1.494130 -0.208558 -0.033529 6 6 0 -0.841077 1.189381 -0.050020 7 1 0 1.255325 1.913405 -0.706965 8 1 0 2.311590 0.005068 0.762144 9 1 0 1.400737 -2.194378 0.060544 10 1 0 -1.068556 -2.384523 0.004938 11 1 0 -2.497097 -0.308950 -0.532089 12 1 0 -1.327798 2.027686 -0.809423 13 1 0 -2.102315 -0.290933 0.951690 14 1 0 -1.356589 1.839910 0.695059 15 1 0 0.964270 2.109087 0.630497 16 1 0 2.226417 -0.006795 -0.865445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4919108 4.4248103 2.3264720 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 144.1938417463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993599 -0.004518 0.003710 -0.112812 Ang= -12.97 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) = 0.675806469809E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 1.0032 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 0.003821046 -0.008929937 0.068474335 2 6 0.016290343 0.000833049 -0.020549598 3 6 -0.014831939 0.016573419 -0.001058859 4 6 -0.012010086 -0.020187625 0.004279578 5 6 -0.005057328 0.011935877 -0.030493051 6 6 -0.040172402 0.011093547 0.017920632 7 1 -0.005680178 0.026140942 0.013895339 8 1 -0.002112280 0.007555881 -0.008067612 9 1 -0.003172543 -0.000435915 0.000606352 10 1 -0.003266994 -0.001774611 0.001526212 11 1 0.007198796 -0.019987948 0.018825293 12 1 0.054225297 -0.001209899 -0.004438266 13 1 0.005641576 -0.016140676 0.001399098 14 1 0.011582106 -0.000571340 -0.015509122 15 1 -0.002821208 -0.011172461 -0.055827731 16 1 -0.009634206 0.006277698 0.009017402 ------------------------------------------------------------------- Cartesian Forces: Max 0.068474335 RMS 0.019714091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047516045 RMS 0.010655200 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02445 -0.00654 -0.00349 -0.00210 -0.00063 Eigenvalues --- 0.00173 0.00404 0.00840 0.01590 0.01945 Eigenvalues --- 0.02126 0.03883 0.05671 0.06835 0.07454 Eigenvalues --- 0.08479 0.09302 0.09667 0.10922 0.11498 Eigenvalues --- 0.11666 0.11832 0.14004 0.14662 0.16395 Eigenvalues --- 0.18447 0.20459 0.25066 0.26956 0.27443 Eigenvalues --- 0.32179 0.35152 0.37474 0.51070 0.53935 Eigenvalues --- 0.56942 0.58958 0.61572 0.65324 0.66763 Eigenvalues --- 0.81730 1.17218 RFO step: Lambda=-6.61827766D-02 EMin=-2.44492971D-02 Quartic linear search produced a step of -0.12809. Iteration 1 RMS(Cart)= 0.08780071 RMS(Int)= 0.03934239 Iteration 2 RMS(Cart)= 0.03369402 RMS(Int)= 0.01154563 Iteration 3 RMS(Cart)= 0.00246445 RMS(Int)= 0.01131576 Iteration 4 RMS(Cart)= 0.00004267 RMS(Int)= 0.01131571 Iteration 5 RMS(Cart)= 0.00000175 RMS(Int)= 0.01131571 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.01131571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88892 -0.00785 -0.00446 0.00205 -0.00183 2.88709 R2 2.86914 -0.01704 -0.00576 -0.00058 -0.00485 2.86429 R3 2.22974 -0.00864 -0.00343 -0.05058 -0.05400 2.17574 R4 1.95213 0.04122 0.03712 0.17633 0.21345 2.16559 R5 2.83907 -0.01094 -0.00255 -0.00026 -0.00412 2.83495 R6 2.11481 0.00027 0.00975 0.00552 0.01527 2.13008 R7 2.10175 0.00056 0.00333 0.01263 0.01596 2.11771 R8 2.55792 -0.02483 -0.00576 -0.06047 -0.06746 2.49046 R9 2.06447 -0.00309 -0.00107 -0.00705 -0.00812 2.05635 R10 2.85566 -0.02367 -0.01120 -0.02031 -0.03232 2.82335 R11 2.06116 -0.00324 -0.00037 -0.00081 -0.00118 2.05999 R12 2.91593 -0.02835 -0.01125 0.00510 -0.00509 2.91084 R13 2.12507 -0.01028 -0.00609 -0.04900 -0.05509 2.06998 R14 2.19349 -0.01049 0.00304 -0.02342 -0.02038 2.17311 R15 2.32701 -0.04752 0.01649 -0.16671 -0.15022 2.17679 R16 2.10777 0.00309 -0.02883 0.03027 0.00143 2.10921 A1 2.08406 -0.00435 -0.00137 0.05357 0.04359 2.12765 A2 1.69683 0.01342 -0.00299 0.11275 0.12193 1.81876 A3 2.15334 -0.00831 0.00032 -0.35739 -0.34776 1.80557 A4 2.05041 -0.01522 -0.00064 -0.16737 -0.16792 1.88249 A5 1.96194 0.00784 0.00401 0.15413 0.10901 2.07095 A6 1.34425 0.01108 -0.00287 0.30723 0.35146 1.69571 A7 2.04238 -0.00214 -0.00525 -0.03421 -0.03977 2.00261 A8 1.92195 -0.00024 -0.01420 0.07019 0.05250 1.97445 A9 2.00341 -0.00587 0.01971 -0.02317 -0.00073 2.00268 A10 1.92098 0.00171 0.00397 0.03386 0.04407 1.96506 A11 1.89491 0.00121 -0.02177 0.00257 -0.02687 1.86804 A12 1.63795 0.00748 0.02216 -0.04687 -0.02422 1.61373 A13 2.16227 -0.00065 0.00313 0.01218 0.01336 2.17563 A14 2.01263 -0.00045 -0.00129 -0.01711 -0.01746 1.99517 A15 2.10823 0.00113 -0.00185 0.00510 0.00411 2.11235 A16 2.14252 0.00236 0.00054 0.03131 0.03144 2.17395 A17 2.11461 0.00057 0.00070 -0.00327 -0.00252 2.11209 A18 2.02427 -0.00290 -0.00145 -0.02908 -0.03020 1.99407 A19 2.05365 0.00269 -0.00246 -0.00686 -0.01019 2.04346 A20 2.06048 -0.00285 0.00627 -0.09270 -0.08728 1.97320 A21 1.83296 -0.00115 -0.00032 0.09121 0.08880 1.92177 A22 2.04161 -0.00429 -0.00168 0.02523 0.01763 2.05924 A23 1.87037 -0.00235 0.00635 -0.12343 -0.11664 1.75374 A24 1.47329 0.01162 -0.00981 0.17610 0.17043 1.64373 A25 2.06238 0.00266 0.00504 -0.02433 -0.02249 2.03989 A26 1.99554 -0.00290 0.00781 -0.03889 -0.04344 1.95210 A27 1.94117 -0.00162 -0.01505 0.06741 0.05259 1.99376 A28 2.04436 -0.00424 -0.01248 -0.05892 -0.07427 1.97009 A29 1.90249 -0.00334 0.01505 0.05223 0.06160 1.96408 A30 1.40222 0.01229 -0.00219 0.06358 0.06509 1.46731 D1 -0.20386 0.00421 -0.00158 0.17773 0.17061 -0.03325 D2 -2.41435 0.00383 0.00820 0.09519 0.09383 -2.32052 D3 2.04754 -0.00215 -0.02049 0.12328 0.09346 2.14100 D4 -2.42485 0.01561 0.00231 0.27137 0.26189 -2.16297 D5 1.64784 0.01522 0.01208 0.18884 0.18511 1.83295 D6 -0.17345 0.00924 -0.01660 0.21692 0.18474 0.01128 D7 2.47631 -0.00631 0.00770 -0.16831 -0.12080 2.35551 D8 0.26582 -0.00669 0.01747 -0.25085 -0.19758 0.06824 D9 -1.55548 -0.01268 -0.01121 -0.22276 -0.19795 -1.75343 D10 0.20154 -0.00370 -0.00024 -0.18300 -0.18204 0.01950 D11 -2.31328 0.00475 0.00368 0.02483 0.02403 -2.28925 D12 2.42103 -0.00771 0.01103 -0.06419 -0.05634 2.36469 D13 2.24562 -0.00185 -0.00619 -0.12419 -0.12671 2.11891 D14 -0.26920 0.00660 -0.00227 0.08364 0.07937 -0.18983 D15 -1.81808 -0.00585 0.00507 -0.00538 -0.00100 -1.81908 D16 -2.52618 0.00942 -0.00790 0.25403 0.26397 -2.26221 D17 1.24219 0.01787 -0.00398 0.46187 0.47004 1.71223 D18 -0.30668 0.00541 0.00336 0.37285 0.38967 0.08299 D19 0.12853 -0.00078 0.00511 -0.06954 -0.05814 0.07039 D20 -3.00219 -0.00323 0.00585 -0.08675 -0.07802 -3.08022 D21 2.33950 -0.00135 -0.01476 0.03083 0.02269 2.36219 D22 -0.79123 -0.00380 -0.01401 0.01362 0.00281 -0.78842 D23 -2.17350 0.00844 0.00164 -0.00752 0.00029 -2.17321 D24 0.97896 0.00599 0.00239 -0.02473 -0.01959 0.95936 D25 -0.04738 -0.00221 -0.00511 -0.04196 -0.04602 -0.09341 D26 -3.12215 -0.00264 -0.00172 -0.02161 -0.02369 3.13734 D27 3.08277 0.00035 -0.00589 -0.02397 -0.02500 3.05778 D28 0.00800 -0.00008 -0.00249 -0.00363 -0.00267 0.00533 D29 0.03970 0.00215 0.00138 0.03430 0.03144 0.07114 D30 2.64534 -0.00774 0.00511 -0.10092 -0.09191 2.55344 D31 -2.03823 0.00441 -0.00499 0.12782 0.12182 -1.91641 D32 3.11768 0.00267 -0.00175 0.01571 0.01126 3.12894 D33 -0.55986 -0.00722 0.00198 -0.11951 -0.11209 -0.67195 D34 1.03975 0.00493 -0.00812 0.10924 0.10164 1.14139 D35 -0.11709 0.00039 0.00098 0.08332 0.08433 -0.03276 D36 2.38037 -0.00773 0.00408 -0.12274 -0.11260 2.26777 D37 -2.35492 0.00358 0.00317 -0.04147 -0.03599 -2.39090 D38 -2.72853 0.00976 -0.00506 0.25324 0.24642 -2.48211 D39 -0.23108 0.00164 -0.00196 0.04719 0.04950 -0.18158 D40 1.31682 0.01295 -0.00286 0.12845 0.12611 1.44293 D41 1.94095 -0.00119 0.00380 0.10340 0.10607 2.04703 D42 -1.84478 -0.00931 0.00689 -0.10266 -0.09085 -1.93562 D43 -0.29687 0.00201 0.00599 -0.02140 -0.01424 -0.31111 Item Value Threshold Converged? Maximum Force 0.047516 0.000450 NO RMS Force 0.010655 0.000300 NO Maximum Displacement 0.468401 0.001800 NO RMS Displacement 0.107079 0.001200 NO Predicted change in Energy=-7.484146D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037794 -0.159875 -0.175684 2 6 0 0.475860 -0.329096 -0.055939 3 6 0 1.243722 0.954281 0.061976 4 6 0 0.696303 2.150387 0.142639 5 6 0 -0.767095 2.423033 0.014900 6 6 0 -1.697407 1.204055 -0.131031 7 1 0 -1.461682 -0.785685 0.692814 8 1 0 0.906858 -1.021620 -0.833890 9 1 0 2.324413 0.829217 0.086201 10 1 0 1.312482 3.045306 0.230721 11 1 0 -1.104776 3.255194 0.642077 12 1 0 -2.584577 1.227326 0.603324 13 1 0 -0.982549 2.970136 -0.973364 14 1 0 -2.485144 1.357607 -0.906704 15 1 0 -1.320418 -0.879593 -1.021497 16 1 0 0.808894 -0.989390 0.786048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527783 0.000000 3 C 2.550126 1.500191 0.000000 4 C 2.906154 2.497171 1.317893 0.000000 5 C 2.604039 3.020624 2.490549 1.494051 0.000000 6 C 1.515715 2.660691 2.958019 2.588491 1.540352 7 H 1.151350 2.126775 3.277903 3.685120 3.352296 8 H 2.226546 1.127190 2.195504 3.325593 3.922779 9 H 3.514445 2.186102 1.088173 2.097479 3.478902 10 H 3.995266 3.488366 2.098950 1.090099 2.181386 11 H 3.512252 3.979041 3.338586 2.171157 1.095386 12 H 2.218946 3.496190 3.876014 3.439251 2.253708 13 H 3.230529 3.722036 3.176772 2.176234 1.149960 14 H 2.220803 3.512308 3.873687 3.442561 2.221752 15 H 1.145979 2.112335 3.333440 3.821407 3.505371 16 H 2.241267 1.120644 2.119248 3.207000 3.837062 6 7 8 9 10 6 C 0.000000 7 H 2.166415 0.000000 8 H 3.497118 2.827804 0.000000 9 H 4.045087 4.160577 2.506317 0.000000 10 H 3.546900 4.752474 4.223484 2.440480 0.000000 11 H 2.270699 4.056926 4.951392 4.237180 2.460976 12 H 1.151907 2.306753 4.394708 4.952180 4.316359 13 H 2.083168 4.136654 4.418532 4.079487 2.592805 14 H 1.116143 2.863499 4.143875 4.939322 4.308600 15 H 2.297094 1.722683 2.239671 4.175143 4.889279 16 H 3.454530 2.281601 1.623217 2.468586 4.103750 11 12 13 14 15 11 H 0.000000 12 H 2.510690 0.000000 13 H 1.644946 2.844262 0.000000 14 H 2.811579 1.518896 2.205105 0.000000 15 H 4.462111 2.945717 3.864826 2.524842 0.000000 16 H 4.658256 4.057445 4.688565 4.384574 2.795217 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 0.449215 1.349524 0.015200 2 6 0 1.500167 0.240701 0.003670 3 6 0 0.943352 -1.152269 0.016416 4 6 0 -0.339939 -1.446884 -0.040239 5 6 0 -1.442850 -0.439447 -0.011164 6 6 0 -1.035682 1.046103 -0.005025 7 1 0 0.693475 1.980078 -0.916651 8 1 0 2.310073 0.390305 0.773233 9 1 0 1.696897 -1.935552 0.068941 10 1 0 -0.679346 -2.482757 -0.030942 11 1 0 -2.307899 -0.732827 -0.615720 12 1 0 -1.588901 1.665380 -0.803358 13 1 0 -2.011645 -0.504591 0.986151 14 1 0 -1.636812 1.651403 0.714718 15 1 0 0.848777 2.087431 0.795656 16 1 0 2.229805 0.294763 -0.845180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6269561 4.4173726 2.3737642 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 144.8674318609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996960 0.003863 -0.003920 -0.077722 Ang= 8.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.296440467528E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 1.0014 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 -0.007653284 -0.043014285 0.012698441 2 6 0.018855952 0.000719054 0.001207616 3 6 0.007284808 -0.026258607 -0.004573666 4 6 -0.016684099 0.021737697 -0.002231136 5 6 -0.013185248 0.003411737 -0.035867943 6 6 -0.022145667 0.003326283 0.016098245 7 1 0.002665513 0.012066014 -0.008285436 8 1 -0.006594032 0.013829824 -0.005410649 9 1 0.001892719 -0.001032130 0.001006859 10 1 -0.000334695 0.001335706 0.001946563 11 1 -0.002994752 -0.008843554 0.015604160 12 1 0.024289835 -0.002403412 0.007272887 13 1 0.013587485 -0.003686144 0.004970249 14 1 0.015641785 -0.001151778 -0.015467218 15 1 -0.004076888 0.024330918 0.004315779 16 1 -0.010549432 0.005632677 0.006715250 ------------------------------------------------------------------- Cartesian Forces: Max 0.043014285 RMS 0.013828655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021931758 RMS 0.006770078 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -3.79D-02 DEPred=-7.48D-02 R= 5.07D-01 TightC=F SS= 1.41D+00 RLast= 1.20D+00 DXNew= 1.4270D+00 3.5853D+00 Trust test= 5.07D-01 RLast= 1.20D+00 DXMaxT set to 1.43D+00 ITU= 1 0 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00693 -0.00354 -0.00210 -0.00062 0.00168 Eigenvalues --- 0.00390 0.00839 0.01587 0.01904 0.02114 Eigenvalues --- 0.03359 0.04013 0.06019 0.07032 0.07490 Eigenvalues --- 0.08878 0.09368 0.10130 0.10847 0.10992 Eigenvalues --- 0.11537 0.12546 0.14107 0.14539 0.16433 Eigenvalues --- 0.19782 0.20176 0.24913 0.26814 0.27196 Eigenvalues --- 0.33571 0.35629 0.46159 0.52790 0.55080 Eigenvalues --- 0.56589 0.61176 0.64592 0.66209 0.80272 Eigenvalues --- 0.95339 2.02346 RFO step: Lambda=-2.51541261D-02 EMin=-6.93219938D-03 Quartic linear search produced a step of 0.02830. Iteration 1 RMS(Cart)= 0.05817564 RMS(Int)= 0.04322250 Iteration 2 RMS(Cart)= 0.03073052 RMS(Int)= 0.00729500 Iteration 3 RMS(Cart)= 0.00171387 RMS(Int)= 0.00702545 Iteration 4 RMS(Cart)= 0.00000893 RMS(Int)= 0.00702545 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00702545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88709 -0.00014 -0.00005 0.02712 0.02613 2.91322 R2 2.86429 -0.00911 -0.00014 0.01169 0.01553 2.87982 R3 2.17574 -0.01379 -0.00153 -0.08244 -0.08397 2.09177 R4 2.16559 -0.01746 0.00604 -0.07971 -0.07367 2.09191 R5 2.83495 -0.00673 -0.00012 -0.01443 -0.01934 2.81561 R6 2.13008 -0.00728 0.00043 -0.09117 -0.09074 2.03934 R7 2.11771 -0.00141 0.00045 0.05416 0.05462 2.17232 R8 2.49046 0.02193 -0.00191 0.02943 0.02360 2.51406 R9 2.05635 0.00202 -0.00023 0.00325 0.00302 2.05937 R10 2.82335 -0.00792 -0.00091 0.00168 0.00124 2.82458 R11 2.05999 0.00106 -0.00003 -0.00341 -0.00345 2.05654 R12 2.91084 -0.01229 -0.00014 -0.00962 -0.00518 2.90566 R13 2.06998 0.00314 -0.00156 0.00189 0.00033 2.07031 R14 2.17311 -0.00857 -0.00058 -0.09047 -0.09105 2.08206 R15 2.17679 -0.01412 -0.00425 -0.09892 -0.10317 2.07362 R16 2.10921 -0.00045 0.00004 0.08562 0.08567 2.19487 A1 2.12765 -0.00808 0.00123 -0.09169 -0.08490 2.04275 A2 1.81876 0.00495 0.00345 0.05742 0.05587 1.87463 A3 1.80557 0.01479 -0.00984 0.04597 0.02722 1.83279 A4 1.88249 0.00095 -0.00475 -0.03096 -0.03480 1.84769 A5 2.07095 -0.01221 0.00309 -0.03834 -0.04178 2.02918 A6 1.69571 0.00357 0.00995 0.11394 0.12397 1.81968 A7 2.00261 0.00642 -0.00113 0.06273 0.05993 2.06254 A8 1.97445 -0.00330 0.00149 -0.09302 -0.09331 1.88115 A9 2.00268 -0.00999 -0.00002 -0.03134 -0.02967 1.97301 A10 1.96506 -0.00464 0.00125 0.05562 0.06042 2.02548 A11 1.86804 0.00209 -0.00076 -0.10071 -0.10146 1.76658 A12 1.61373 0.00934 -0.00069 0.10967 0.11020 1.72393 A13 2.17563 -0.00535 0.00038 -0.01208 -0.01591 2.15972 A14 1.99517 0.00191 -0.00049 0.00760 0.00919 2.00436 A15 2.11235 0.00343 0.00012 0.00455 0.00675 2.11909 A16 2.17395 -0.00404 0.00089 -0.01688 -0.01377 2.16018 A17 2.11209 0.00326 -0.00007 0.01434 0.01336 2.12545 A18 1.99407 0.00088 -0.00085 0.00153 -0.00056 1.99351 A19 2.04346 0.00039 -0.00029 -0.01017 -0.01612 2.02734 A20 1.97320 0.00273 -0.00247 -0.09540 -0.11990 1.85330 A21 1.92177 -0.00752 0.00251 0.08578 0.08379 2.00556 A22 2.05924 -0.00870 0.00050 -0.08987 -0.10566 1.95358 A23 1.75374 0.00978 -0.00330 0.12965 0.11971 1.87345 A24 1.64373 0.00528 0.00482 0.06925 0.08502 1.72874 A25 2.03989 0.01055 -0.00064 0.06295 0.04781 2.08769 A26 1.95210 -0.00488 -0.00123 0.10059 0.07877 2.03087 A27 1.99376 -0.00742 0.00149 -0.17248 -0.19073 1.80303 A28 1.97009 -0.00648 -0.00210 0.10358 0.07925 2.04935 A29 1.96408 -0.00540 0.00174 -0.17507 -0.19156 1.77252 A30 1.46731 0.01275 0.00184 0.09097 0.11382 1.58113 D1 -0.03325 0.00223 0.00483 -0.01439 -0.00798 -0.04124 D2 -2.32052 0.00606 0.00266 -0.06518 -0.05991 -2.38043 D3 2.14100 0.00204 0.00265 -0.12864 -0.12477 2.01622 D4 -2.16297 0.00208 0.00741 0.03968 0.04835 -2.11462 D5 1.83295 0.00590 0.00524 -0.01111 -0.00358 1.82937 D6 0.01128 0.00189 0.00523 -0.07458 -0.06844 -0.05716 D7 2.35551 -0.00771 -0.00342 -0.11340 -0.11674 2.23877 D8 0.06824 -0.00388 -0.00559 -0.16419 -0.16867 -0.10043 D9 -1.75343 -0.00790 -0.00560 -0.22765 -0.23353 -1.98696 D10 0.01950 -0.00031 -0.00515 0.14596 0.13913 0.15862 D11 -2.28925 0.00399 0.00068 -0.17854 -0.18395 -2.47320 D12 2.36469 -0.00554 -0.00159 -0.25953 -0.25490 2.10979 D13 2.11891 0.00148 -0.00359 0.13004 0.12749 2.24640 D14 -0.18983 0.00577 0.00225 -0.19446 -0.19558 -0.38542 D15 -1.81908 -0.00375 -0.00003 -0.27545 -0.26654 -2.08562 D16 -2.26221 0.00015 0.00747 0.23159 0.23604 -2.02616 D17 1.71223 0.00445 0.01330 -0.09292 -0.08703 1.62520 D18 0.08299 -0.00507 0.01103 -0.17391 -0.15799 -0.07500 D19 0.07039 -0.00148 -0.00165 -0.05163 -0.05126 0.01913 D20 -3.08022 -0.00260 -0.00221 -0.04364 -0.04600 -3.12622 D21 2.36219 -0.00468 0.00064 -0.07284 -0.06802 2.29417 D22 -0.78842 -0.00580 0.00008 -0.06485 -0.06276 -0.85117 D23 -2.17321 0.00527 0.00001 0.02660 0.02843 -2.14478 D24 0.95936 0.00415 -0.00055 0.03460 0.03369 0.99306 D25 -0.09341 -0.00149 -0.00130 -0.02564 -0.02752 -0.12092 D26 3.13734 -0.00308 -0.00067 -0.01112 -0.01442 3.12291 D27 3.05778 -0.00029 -0.00071 -0.03415 -0.03311 3.02466 D28 0.00533 -0.00188 -0.00008 -0.01963 -0.02002 -0.01469 D29 0.07114 0.00388 0.00089 0.16551 0.16007 0.23121 D30 2.55344 -0.00714 -0.00260 -0.13844 -0.13777 2.41566 D31 -1.91641 -0.00352 0.00345 -0.05674 -0.05945 -1.97587 D32 3.12894 0.00551 0.00032 0.15253 0.14857 -3.00567 D33 -0.67195 -0.00551 -0.00317 -0.15141 -0.14927 -0.82121 D34 1.14139 -0.00189 0.00288 -0.06971 -0.07095 1.07044 D35 -0.03276 -0.00301 0.00239 -0.21535 -0.21263 -0.24539 D36 2.26777 -0.00651 -0.00319 0.11078 0.11338 2.38115 D37 -2.39090 0.00317 -0.00102 0.18476 0.17792 -2.21299 D38 -2.48211 0.00398 0.00697 0.10391 0.10430 -2.37781 D39 -0.18158 0.00048 0.00140 0.43003 0.43031 0.24874 D40 1.44293 0.01017 0.00357 0.50401 0.49485 1.93778 D41 2.04703 -0.00532 0.00300 -0.02574 -0.02066 2.02637 D42 -1.93562 -0.00882 -0.00257 0.30039 0.30535 -1.63027 D43 -0.31111 0.00087 -0.00040 0.37437 0.36989 0.05877 Item Value Threshold Converged? Maximum Force 0.021932 0.000450 NO RMS Force 0.006770 0.000300 NO Maximum Displacement 0.399182 0.001800 NO RMS Displacement 0.077747 0.001200 NO Predicted change in Energy=-2.374256D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070064 -0.214921 -0.139612 2 6 0 0.467187 -0.311194 -0.075230 3 6 0 1.246773 0.952761 0.045741 4 6 0 0.691248 2.159167 0.122531 5 6 0 -0.771408 2.412945 -0.051762 6 6 0 -1.682887 1.175073 -0.018204 7 1 0 -1.474305 -0.799044 0.709302 8 1 0 0.787322 -0.993406 -0.847704 9 1 0 2.328461 0.822806 0.071603 10 1 0 1.291431 3.060893 0.227481 11 1 0 -1.047728 3.145463 0.714606 12 1 0 -2.613792 1.248486 0.558092 13 1 0 -1.038010 2.992805 -0.949875 14 1 0 -2.273906 1.294285 -1.010932 15 1 0 -1.356774 -0.800212 -1.034411 16 1 0 0.843546 -0.894624 0.840966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541608 0.000000 3 C 2.601071 1.489955 0.000000 4 C 2.967698 2.488371 1.330384 0.000000 5 C 2.646241 2.992591 2.492929 1.494705 0.000000 6 C 1.523935 2.614395 2.938778 2.573861 1.537611 7 H 1.106918 2.150089 3.303543 3.712806 3.374930 8 H 2.134787 1.079173 2.190183 3.299894 3.829672 9 H 3.559700 2.184458 1.089774 2.113982 3.486108 10 H 4.054919 3.484534 2.116423 1.088276 2.180164 11 H 3.467329 3.855812 3.243464 2.085035 1.095562 12 H 2.238626 3.510859 3.905626 3.455769 2.263242 13 H 3.308634 3.734572 3.220755 2.198940 1.101781 14 H 2.118051 3.311600 3.691663 3.290121 2.104497 15 H 1.106993 2.118019 3.319352 3.780322 3.410664 16 H 2.255091 1.149545 2.051294 3.140857 3.787486 6 7 8 9 10 6 C 0.000000 7 H 2.114216 0.000000 8 H 3.390030 2.752636 0.000000 9 H 4.027788 4.183072 2.553206 0.000000 10 H 3.530332 4.772898 4.224629 2.471591 0.000000 11 H 2.196104 3.967510 4.789411 4.148114 2.390838 12 H 1.097310 2.348121 4.309283 4.984349 4.317972 13 H 2.141968 4.161892 4.385448 4.133454 2.610957 14 H 1.161475 2.824995 3.825087 4.751417 4.167277 15 H 2.245168 1.747671 2.160864 4.175933 4.849072 16 H 3.377082 2.323555 1.692491 2.397178 4.027788 11 12 13 14 15 11 H 0.000000 12 H 2.464868 0.000000 13 H 1.671496 2.792795 0.000000 14 H 2.812091 1.606069 2.101461 0.000000 15 H 4.327000 2.883284 3.807327 2.286614 0.000000 16 H 4.462644 4.077515 4.675411 4.235488 2.892640 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 0.733122 1.279655 0.004645 2 6 0 1.493528 -0.061134 0.029592 3 6 0 0.698572 -1.321176 0.012033 4 6 0 -0.630129 -1.355929 -0.045118 5 6 0 -1.497874 -0.142702 0.051010 6 6 0 -0.786249 1.212758 -0.092387 7 1 0 1.069470 1.834491 -0.892179 8 1 0 2.256981 0.007045 0.789267 9 1 0 1.289778 -2.236006 0.046231 10 1 0 -1.178186 -2.295699 -0.073566 11 1 0 -2.287213 -0.271688 -0.697698 12 1 0 -1.268282 1.972602 -0.720376 13 1 0 -2.124209 -0.090652 0.955951 14 1 0 -1.139894 1.763891 0.866890 15 1 0 1.144722 1.858547 0.853705 16 1 0 2.171011 -0.211355 -0.886870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5641127 4.5033106 2.3916748 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 145.3150415271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995071 -0.001096 0.000941 0.099152 Ang= -11.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.228114028826E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 1.0011 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 0.012501260 -0.003971288 0.023598204 2 6 0.005974397 -0.006828201 0.028426350 3 6 -0.000235879 -0.001828480 -0.009307824 4 6 -0.003638877 0.005002487 -0.014115088 5 6 -0.004833114 -0.005206599 0.018843099 6 6 -0.018478518 0.007276429 -0.059088944 7 1 -0.000849831 -0.004149625 0.002224297 8 1 0.008377818 -0.000058845 -0.015974800 9 1 0.000186255 -0.000557467 0.002063694 10 1 0.000692430 0.000386854 0.001927222 11 1 -0.006857428 0.001825644 0.011943737 12 1 0.012171983 -0.001221115 0.019680395 13 1 0.009321287 -0.001023490 -0.008482153 14 1 0.007144056 -0.002757877 0.006314571 15 1 -0.007030482 0.009548418 -0.002106296 16 1 -0.014445357 0.003563157 -0.005946464 ------------------------------------------------------------------- Cartesian Forces: Max 0.059088944 RMS 0.012898347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013957240 RMS 0.004871015 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -6.83D-03 DEPred=-2.37D-02 R= 2.88D-01 Trust test= 2.88D-01 RLast= 1.27D+00 DXMaxT set to 1.43D+00 ITU= 0 1 0 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.12292 -0.00373 -0.00214 -0.00061 0.00169 Eigenvalues --- 0.00354 0.00844 0.01475 0.01595 0.02074 Eigenvalues --- 0.03739 0.04146 0.05233 0.06256 0.07254 Eigenvalues --- 0.07501 0.08880 0.09461 0.10507 0.10928 Eigenvalues --- 0.11507 0.11693 0.13465 0.14583 0.15883 Eigenvalues --- 0.18268 0.19863 0.24433 0.26605 0.27122 Eigenvalues --- 0.33999 0.35218 0.43076 0.47687 0.52803 Eigenvalues --- 0.56539 0.61342 0.63882 0.65524 0.80235 Eigenvalues --- 0.94123 1.94007 RFO step: Lambda=-1.31997416D-01 EMin=-1.22915941D-01 I= 1 Eig= -1.23D-01 Dot1= -2.06D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -3.73D-03 Dot1= -1.81D-03 I= 2 Stepn= -3.00D-01 RXN= 6.71D-01 EDone=F I= 3 Eig= -2.14D-03 Dot1= 1.59D-04 I= 3 Stepn= 1.50D-01 RXN= 6.87D-01 EDone=F Mixed 3 eigenvectors in step. Raw Step.Grad= 2.26D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.36D-03. Quartic linear search produced a step of -0.33458. Iteration 1 RMS(Cart)= 0.05622332 RMS(Int)= 0.00663379 Iteration 2 RMS(Cart)= 0.00531834 RMS(Int)= 0.00244680 Iteration 3 RMS(Cart)= 0.00004047 RMS(Int)= 0.00244642 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00244642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91322 -0.00190 -0.00874 0.02907 0.02041 2.93363 R2 2.87982 -0.00140 -0.00520 0.00635 0.00154 2.88135 R3 2.09177 0.00421 0.02809 -0.08543 -0.05733 2.03444 R4 2.09191 -0.00153 0.02465 -0.17975 -0.15510 1.93681 R5 2.81561 0.00078 0.00647 -0.02422 -0.01804 2.79757 R6 2.03934 0.01396 0.03036 -0.01328 0.01708 2.05642 R7 2.17232 -0.01128 -0.01827 -0.05747 -0.07574 2.09659 R8 2.51406 0.00534 -0.00790 0.09277 0.08445 2.59851 R9 2.05937 0.00030 -0.00101 0.00706 0.00605 2.06542 R10 2.82458 -0.00239 -0.00041 -0.00187 -0.00234 2.82224 R11 2.05654 0.00089 0.00115 0.00064 0.00179 2.05834 R12 2.90566 -0.00595 0.00173 -0.01568 -0.01370 2.89197 R13 2.07031 0.01131 -0.00011 0.02030 0.02019 2.09050 R14 2.08206 0.00412 0.03046 -0.05232 -0.02186 2.06020 R15 2.07362 -0.00007 0.03452 -0.03115 0.00337 2.07698 R16 2.19487 -0.00932 -0.02866 -0.02762 -0.05628 2.13859 A1 2.04275 0.00235 0.02841 -0.08309 -0.05290 1.98986 A2 1.87463 -0.00253 -0.01869 0.04192 0.02465 1.89928 A3 1.83279 0.00730 -0.00911 0.12880 0.11764 1.95043 A4 1.84769 0.00426 0.01164 0.03446 0.04414 1.89183 A5 2.02918 -0.01231 0.01398 -0.12020 -0.10138 1.92779 A6 1.81968 0.00108 -0.04148 0.01644 -0.02658 1.79310 A7 2.06254 -0.00344 -0.02005 0.05385 0.03332 2.09586 A8 1.88115 0.00669 0.03122 -0.04192 -0.00898 1.87217 A9 1.97301 -0.00915 0.00993 -0.04299 -0.03582 1.93719 A10 2.02548 -0.00663 -0.02022 -0.02698 -0.04924 1.97624 A11 1.76658 0.00976 0.03395 0.01826 0.05437 1.82095 A12 1.72393 0.00309 -0.03687 0.03851 0.00147 1.72540 A13 2.15972 0.00026 0.00532 -0.01144 -0.00682 2.15290 A14 2.00436 -0.00051 -0.00308 0.00627 0.00349 2.00786 A15 2.11909 0.00024 -0.00226 0.00513 0.00320 2.12229 A16 2.16018 0.00037 0.00461 -0.01864 -0.01578 2.14439 A17 2.12545 -0.00033 -0.00447 0.01000 0.00616 2.13161 A18 1.99351 0.00026 0.00019 0.00937 0.01050 2.00401 A19 2.02734 -0.00082 0.00539 -0.01959 -0.00972 2.01762 A20 1.85330 0.00436 0.04012 -0.00121 0.04573 1.89903 A21 2.00556 -0.00704 -0.02803 -0.03232 -0.05964 1.94592 A22 1.95358 -0.00432 0.03535 -0.06393 -0.02540 1.92818 A23 1.87345 0.00431 -0.04005 0.08117 0.04329 1.91674 A24 1.72874 0.00388 -0.02844 0.03796 0.00693 1.73568 A25 2.08769 0.00235 -0.01600 0.08963 0.06758 2.15528 A26 2.03087 -0.00194 -0.02636 -0.07407 -0.10574 1.92513 A27 1.80303 -0.00061 0.06381 -0.01459 0.04314 1.84616 A28 2.04935 -0.00481 -0.02652 -0.09488 -0.12384 1.92551 A29 1.77252 0.00309 0.06409 0.04952 0.11215 1.88466 A30 1.58113 0.00589 -0.03808 0.10971 0.07695 1.65808 D1 -0.04124 0.00223 0.00267 0.04758 0.04731 0.00607 D2 -2.38043 0.00836 0.02005 0.08007 0.09833 -2.28211 D3 2.01622 0.00535 0.04175 0.07800 0.11774 2.13396 D4 -2.11462 -0.00286 -0.01618 0.02448 0.00681 -2.10781 D5 1.82937 0.00326 0.00120 0.05696 0.05783 1.88720 D6 -0.05716 0.00025 0.02290 0.05490 0.07724 0.02009 D7 2.23877 -0.00623 0.03906 -0.06702 -0.03132 2.20745 D8 -0.10043 -0.00010 0.05643 -0.03453 0.01970 -0.08073 D9 -1.98696 -0.00311 0.07813 -0.03659 0.03912 -1.94784 D10 0.15862 -0.00492 -0.04655 -0.08032 -0.12736 0.03126 D11 -2.47320 0.00553 0.06155 0.11102 0.17383 -2.29936 D12 2.10979 -0.00037 0.08529 0.01434 0.10075 2.21053 D13 2.24640 -0.00352 -0.04266 -0.05209 -0.09713 2.14927 D14 -0.38542 0.00693 0.06544 0.13925 0.20407 -0.18135 D15 -2.08562 0.00103 0.08918 0.04256 0.13098 -1.95464 D16 -2.02616 -0.00601 -0.07898 -0.07395 -0.15578 -2.18194 D17 1.62520 0.00444 0.02912 0.11739 0.14542 1.77062 D18 -0.07500 -0.00146 0.05286 0.02070 0.07233 -0.00267 D19 0.01913 0.00029 0.01715 0.01277 0.02783 0.04696 D20 -3.12622 -0.00233 0.01539 -0.00191 0.01406 -3.11216 D21 2.29417 -0.00035 0.02276 -0.02450 -0.00518 2.28900 D22 -0.85117 -0.00297 0.02100 -0.03918 -0.01895 -0.87012 D23 -2.14478 0.00648 -0.00951 0.02139 0.00792 -2.13686 D24 0.99306 0.00386 -0.01127 0.00671 -0.00585 0.98721 D25 -0.12092 0.00032 0.00921 -0.02880 -0.01833 -0.13926 D26 3.12291 -0.00356 0.00483 -0.03844 -0.03057 3.09235 D27 3.02466 0.00310 0.01108 -0.01318 -0.00368 3.02098 D28 -0.01469 -0.00078 0.00670 -0.02282 -0.01592 -0.03061 D29 0.23121 -0.00347 -0.05356 -0.01794 -0.06635 0.16486 D30 2.41566 -0.00622 0.04610 -0.11679 -0.06991 2.34576 D31 -1.97587 -0.00226 0.01989 -0.08702 -0.06456 -2.04043 D32 -3.00567 0.00011 -0.04971 -0.00877 -0.05503 -3.06070 D33 -0.82121 -0.00264 0.04994 -0.10762 -0.05859 -0.87980 D34 1.07044 0.00132 0.02374 -0.07785 -0.05324 1.01720 D35 -0.24539 0.00567 0.07114 0.06123 0.13452 -0.11088 D36 2.38115 -0.00404 -0.03794 -0.12540 -0.16155 2.21960 D37 -2.21299 0.00318 -0.05953 0.00332 -0.06008 -2.27306 D38 -2.37781 0.00397 -0.03490 0.13154 0.10116 -2.27665 D39 0.24874 -0.00574 -0.14397 -0.05508 -0.19491 0.05382 D40 1.93778 0.00149 -0.16557 0.07363 -0.09344 1.84434 D41 2.02637 -0.00085 0.00691 0.07389 0.08276 2.10913 D42 -1.63027 -0.01056 -0.10216 -0.11274 -0.21330 -1.84358 D43 0.05877 -0.00334 -0.12376 0.01598 -0.11183 -0.05306 Item Value Threshold Converged? Maximum Force 0.013957 0.000450 NO RMS Force 0.004871 0.000300 NO Maximum Displacement 0.274607 0.001800 NO RMS Displacement 0.056866 0.001200 NO Predicted change in Energy=-3.932540D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.078095 -0.249509 -0.140465 2 6 0 0.470742 -0.309034 -0.053667 3 6 0 1.257100 0.941423 0.044379 4 6 0 0.685704 2.189980 0.118107 5 6 0 -0.777720 2.423730 -0.066802 6 6 0 -1.646610 1.165166 -0.122099 7 1 0 -1.493681 -0.793454 0.690459 8 1 0 0.813530 -0.970556 -0.846818 9 1 0 2.341205 0.805224 0.071936 10 1 0 1.281964 3.093984 0.234999 11 1 0 -1.133411 3.104891 0.728988 12 1 0 -2.468476 1.236477 0.604161 13 1 0 -0.975505 3.048081 -0.938370 14 1 0 -2.313396 1.240686 -1.033375 15 1 0 -1.433326 -0.767790 -0.950188 16 1 0 0.797067 -0.908015 0.821346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552409 0.000000 3 C 2.627855 1.480410 0.000000 4 C 3.021416 2.514117 1.375073 0.000000 5 C 2.691071 3.004468 2.519939 1.493466 0.000000 6 C 1.524747 2.580916 2.917072 2.558834 1.530363 7 H 1.076579 2.155770 3.315722 3.738741 3.381763 8 H 2.144082 1.088212 2.155609 3.307024 3.829057 9 H 3.584577 2.180821 1.092974 2.158788 3.516604 10 H 4.109720 3.510262 2.161128 1.089225 2.186920 11 H 3.465691 3.852368 3.296032 2.125892 1.106245 12 H 2.166975 3.385313 3.778932 3.330806 2.172192 13 H 3.394301 3.760924 3.223094 2.147580 1.090213 14 H 2.131651 3.333599 3.741598 3.349876 2.166139 15 H 1.024917 2.153993 3.339007 3.792090 3.375795 16 H 2.207927 1.109465 2.058088 3.178761 3.790684 6 7 8 9 10 6 C 0.000000 7 H 2.125989 0.000000 8 H 3.337486 2.778095 0.000000 9 H 4.008725 4.200559 2.516206 0.000000 10 H 3.524826 4.798314 4.232049 2.527252 0.000000 11 H 2.179508 3.915147 4.783619 4.218192 2.465396 12 H 1.099092 2.253507 4.212825 4.858217 4.201477 13 H 2.159178 4.204638 4.399826 4.129370 2.544616 14 H 1.131694 2.789491 3.834327 4.803816 4.239115 15 H 2.113656 1.641957 2.258354 4.214997 4.867316 16 H 3.340617 2.297342 1.669417 2.425112 4.073686 11 12 13 14 15 11 H 0.000000 12 H 2.299772 0.000000 13 H 1.675782 2.808963 0.000000 14 H 2.823748 1.644869 2.250701 0.000000 15 H 4.231695 2.739457 3.843256 2.194406 0.000000 16 H 4.454064 3.912771 4.678601 4.210924 2.851780 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.113555 1.016714 -0.008619 2 6 0 1.402087 -0.508402 0.018639 3 6 0 0.281402 -1.475693 0.023743 4 6 0 -1.039987 -1.102156 -0.048547 5 6 0 -1.485632 0.320850 0.034489 6 6 0 -0.370293 1.367318 -0.019676 7 1 0 1.569376 1.440782 -0.886922 8 1 0 2.126035 -0.686069 0.811443 9 1 0 0.577588 -2.526637 0.072580 10 1 0 -1.847108 -1.832473 -0.088633 11 1 0 -2.230985 0.508135 -0.761219 12 1 0 -0.580942 2.109575 -0.802418 13 1 0 -2.111745 0.492883 0.910246 14 1 0 -0.523145 2.085756 0.841263 15 1 0 1.591865 1.507437 0.753527 16 1 0 2.022275 -0.811174 -0.850043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5987071 4.4331736 2.3762921 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 145.3486479796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988267 0.000610 0.002220 0.152716 Ang= 17.57 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) = 0.171076836511E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 1.0008 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 0.034782872 0.032248027 0.030772280 2 6 -0.005170580 -0.012264600 0.006556818 3 6 -0.020274641 0.050761799 -0.001560482 4 6 0.018799933 -0.041262496 -0.011267020 5 6 0.003950600 -0.007682545 0.012948892 6 6 -0.027319944 0.008836975 -0.019442949 7 1 -0.004492097 -0.008511868 0.017748360 8 1 0.005928339 -0.000268404 -0.014538661 9 1 -0.003636353 0.002011499 0.001750865 10 1 0.000380075 -0.003436146 0.000705963 11 1 -0.001697711 -0.001774894 0.007642703 12 1 0.002943447 -0.000148149 0.013451226 13 1 0.003226467 0.001948444 -0.013080702 14 1 0.008500645 0.002036029 -0.001352520 15 1 -0.009890926 -0.019540840 -0.038552009 16 1 -0.006030127 -0.002952832 0.008217235 ------------------------------------------------------------------- Cartesian Forces: Max 0.050761799 RMS 0.016657117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048838066 RMS 0.008414077 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 ITU= 0 0 1 0 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00394 -0.00214 -0.00061 0.00165 0.00360 Eigenvalues --- 0.00838 0.01083 0.01588 0.02075 0.03664 Eigenvalues --- 0.04215 0.05190 0.06337 0.07082 0.07590 Eigenvalues --- 0.08780 0.09282 0.10263 0.10857 0.10969 Eigenvalues --- 0.11524 0.11985 0.13614 0.14867 0.16068 Eigenvalues --- 0.18561 0.20245 0.24608 0.26762 0.27162 Eigenvalues --- 0.33840 0.36461 0.47371 0.51947 0.53508 Eigenvalues --- 0.57286 0.61627 0.64120 0.65977 0.80857 Eigenvalues --- 0.94426 1.96006 RFO step: Lambda=-1.36455592D-02 EMin=-3.94037330D-03 Quartic linear search produced a step of -0.31322. Iteration 1 RMS(Cart)= 0.07080044 RMS(Int)= 0.03543614 Iteration 2 RMS(Cart)= 0.03149714 RMS(Int)= 0.00429575 Iteration 3 RMS(Cart)= 0.00135945 RMS(Int)= 0.00401999 Iteration 4 RMS(Cart)= 0.00000299 RMS(Int)= 0.00401999 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00401999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93363 -0.00850 -0.00639 -0.00737 -0.01401 2.91962 R2 2.88135 0.00676 -0.00048 -0.00059 -0.00062 2.88073 R3 2.03444 0.01973 0.01796 0.08657 0.10453 2.13897 R4 1.93681 0.04377 0.04858 0.10645 0.15503 2.09184 R5 2.79757 0.00531 0.00565 0.00237 0.00731 2.80488 R6 2.05642 0.01263 -0.00535 0.10157 0.09622 2.15264 R7 2.09659 0.00630 0.02372 -0.10040 -0.07668 2.01991 R8 2.59851 -0.04884 -0.02645 -0.06446 -0.09140 2.50711 R9 2.06542 -0.00381 -0.00189 -0.00040 -0.00229 2.06313 R10 2.82224 -0.00209 0.00073 0.00163 0.00257 2.82481 R11 2.05834 -0.00257 -0.00056 -0.00205 -0.00261 2.05573 R12 2.89197 -0.00434 0.00429 -0.00329 0.00170 2.89367 R13 2.09050 0.00495 -0.00632 0.04035 0.03403 2.12453 R14 2.06020 0.01099 0.00685 -0.01326 -0.00641 2.05379 R15 2.07698 0.00668 -0.00105 0.05664 0.05558 2.13257 R16 2.13859 -0.00378 0.01763 -0.04707 -0.02944 2.10915 A1 1.98986 0.00567 0.01657 0.06477 0.07786 2.06772 A2 1.89928 -0.00333 -0.00772 0.06427 0.04608 1.94536 A3 1.95043 -0.00400 -0.03685 -0.08067 -0.11505 1.83538 A4 1.89183 -0.00009 -0.01383 0.07890 0.05666 1.94849 A5 1.92779 -0.00198 0.03176 -0.09277 -0.06194 1.86585 A6 1.79310 0.00352 0.00833 -0.03568 -0.02305 1.77005 A7 2.09586 -0.00732 -0.01044 -0.05627 -0.06846 2.02740 A8 1.87217 0.00573 0.00281 0.00168 -0.00237 1.86980 A9 1.93719 -0.00470 0.01122 0.04268 0.05420 1.99139 A10 1.97624 -0.00260 0.01542 -0.07172 -0.05845 1.91779 A11 1.82095 0.00758 -0.01703 0.14354 0.12501 1.94597 A12 1.72540 0.00294 -0.00046 -0.05208 -0.04971 1.67569 A13 2.15290 0.00629 0.00214 0.02001 0.02309 2.17599 A14 2.00786 -0.00142 -0.00109 -0.01497 -0.01675 1.99111 A15 2.12229 -0.00489 -0.00100 -0.00554 -0.00722 2.11508 A16 2.14439 0.00614 0.00494 0.01983 0.02831 2.17271 A17 2.13161 -0.00532 -0.00193 -0.01466 -0.01812 2.11348 A18 2.00401 -0.00066 -0.00329 -0.00443 -0.00961 1.99440 A19 2.01762 0.00305 0.00304 0.00672 0.00032 2.01794 A20 1.89903 0.00024 -0.01432 -0.14128 -0.16295 1.73608 A21 1.94592 -0.00416 0.01868 0.14102 0.15318 2.09909 A22 1.92818 -0.00298 0.00796 -0.09777 -0.09814 1.83003 A23 1.91674 -0.00050 -0.01356 0.06562 0.03724 1.95399 A24 1.73568 0.00443 -0.00217 0.02186 0.02982 1.76550 A25 2.15528 -0.01353 -0.02117 -0.04889 -0.06304 2.09224 A26 1.92513 0.00363 0.03312 -0.01056 0.01900 1.94414 A27 1.84616 0.00635 -0.01351 0.04968 0.03742 1.88359 A28 1.92551 0.00378 0.03879 -0.09859 -0.06137 1.86414 A29 1.88466 0.00092 -0.03513 0.10796 0.07501 1.95967 A30 1.65808 0.00326 -0.02410 0.04250 0.01701 1.67509 D1 0.00607 -0.00016 -0.01482 0.04691 0.03677 0.04285 D2 -2.28211 0.00444 -0.03080 0.20266 0.17431 -2.10779 D3 2.13396 0.00026 -0.03688 0.24331 0.20979 2.34375 D4 -2.10781 -0.00141 -0.00213 -0.14411 -0.14626 -2.25406 D5 1.88720 0.00318 -0.01811 0.01165 -0.00872 1.87848 D6 0.02009 -0.00099 -0.02419 0.05229 0.02676 0.04684 D7 2.20745 -0.00158 0.00981 -0.09486 -0.08211 2.12535 D8 -0.08073 0.00301 -0.00617 0.06090 0.05543 -0.02529 D9 -1.94784 -0.00116 -0.01225 0.10154 0.09090 -1.85693 D10 0.03126 -0.00063 0.03989 -0.14823 -0.10968 -0.07842 D11 -2.29936 0.00393 -0.05445 0.08384 0.02752 -2.27185 D12 2.21053 -0.00382 -0.03156 0.01816 -0.01668 2.19385 D13 2.14927 -0.00119 0.03042 0.03390 0.06782 2.21709 D14 -0.18135 0.00337 -0.06392 0.26597 0.20502 0.02367 D15 -1.95464 -0.00439 -0.04102 0.20029 0.16082 -1.79382 D16 -2.18194 0.00191 0.04879 -0.01315 0.03691 -2.14504 D17 1.77062 0.00647 -0.04555 0.21892 0.17411 1.94473 D18 -0.00267 -0.00129 -0.02265 0.15323 0.12991 0.12724 D19 0.04696 -0.00024 -0.00872 0.04690 0.03870 0.08566 D20 -3.11216 -0.00131 -0.00440 0.01454 0.00828 -3.10388 D21 2.28900 -0.00164 0.00162 -0.08477 -0.07791 2.21108 D22 -0.87012 -0.00271 0.00593 -0.11713 -0.10833 -0.97846 D23 -2.13686 0.00471 -0.00248 -0.09817 -0.09928 -2.23614 D24 0.98721 0.00363 0.00183 -0.13053 -0.12970 0.85751 D25 -0.13926 0.00136 0.00574 -0.04576 -0.04185 -0.18110 D26 3.09235 -0.00092 0.00957 -0.05609 -0.04994 3.04241 D27 3.02098 0.00246 0.00115 -0.01126 -0.00932 3.01166 D28 -0.03061 0.00018 0.00499 -0.02160 -0.01741 -0.04802 D29 0.16486 -0.00161 0.02078 -0.05093 -0.03365 0.13121 D30 2.34576 -0.00312 0.02190 -0.29303 -0.26667 2.07909 D31 -2.04043 0.00020 0.02022 -0.27271 -0.26242 -2.30285 D32 -3.06070 0.00026 0.01724 -0.04189 -0.02662 -3.08732 D33 -0.87980 -0.00124 0.01835 -0.28399 -0.25964 -1.13944 D34 1.01720 0.00207 0.01668 -0.26367 -0.25540 0.76180 D35 -0.11088 0.00243 -0.04213 0.15581 0.11136 0.00049 D36 2.21960 -0.00219 0.05060 -0.04200 0.01144 2.23104 D37 -2.27306 0.00352 0.01882 0.01449 0.03541 -2.23765 D38 -2.27665 0.00222 -0.03168 0.42302 0.38488 -1.89177 D39 0.05382 -0.00240 0.06105 0.22522 0.28495 0.33878 D40 1.84434 0.00331 0.02927 0.28171 0.30893 2.15328 D41 2.10913 -0.00125 -0.02592 0.41288 0.38288 2.49201 D42 -1.84358 -0.00587 0.06681 0.21508 0.28295 -1.56063 D43 -0.05306 -0.00016 0.03503 0.27156 0.30693 0.25387 Item Value Threshold Converged? Maximum Force 0.048838 0.000450 NO RMS Force 0.008414 0.000300 NO Maximum Displacement 0.370453 0.001800 NO RMS Displacement 0.092460 0.001200 NO Predicted change in Energy=-1.489848D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054510 -0.199521 -0.060702 2 6 0 0.482802 -0.317189 0.038506 3 6 0 1.238098 0.960545 0.041566 4 6 0 0.683026 2.165420 0.059565 5 6 0 -0.774436 2.428983 -0.142515 6 6 0 -1.669429 1.188014 -0.203777 7 1 0 -1.569008 -0.802839 0.747060 8 1 0 0.826308 -0.968164 -0.830890 9 1 0 2.322331 0.837057 0.075244 10 1 0 1.290942 3.062695 0.153044 11 1 0 -1.014362 2.908856 0.845464 12 1 0 -2.501232 1.348461 0.541800 13 1 0 -1.100799 3.199962 -0.835521 14 1 0 -2.323509 1.182218 -1.108132 15 1 0 -1.330425 -0.769097 -0.968888 16 1 0 0.821296 -0.974117 0.810769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544997 0.000000 3 C 2.571433 1.484280 0.000000 4 C 2.937081 2.490759 1.326707 0.000000 5 C 2.644649 3.025702 2.498097 1.494824 0.000000 6 C 1.524418 2.637505 2.926713 2.560999 1.531263 7 H 1.131892 2.224371 3.389261 3.788782 3.444903 8 H 2.172896 1.139128 2.156541 3.260795 3.817963 9 H 3.534973 2.171981 1.091762 2.110004 3.488784 10 H 4.023542 3.477043 2.105766 1.087843 2.180536 11 H 3.238018 3.646923 3.084760 2.012824 1.124254 12 H 2.202785 3.454294 3.792532 3.322570 2.148869 13 H 3.486972 3.955005 3.354803 2.247996 1.086821 14 H 2.148644 3.382068 3.749132 3.371863 2.210535 15 H 1.106954 2.122935 3.257298 3.704469 3.349587 16 H 2.208644 1.068889 2.123279 3.231117 3.877654 6 7 8 9 10 6 C 0.000000 7 H 2.208545 0.000000 8 H 3.357242 2.873116 0.000000 9 H 4.016861 4.275876 2.513561 0.000000 10 H 3.522151 4.845051 4.175144 2.454237 0.000000 11 H 2.119273 3.754197 4.607549 4.002388 2.411958 12 H 1.128505 2.353564 4.280601 4.872983 4.179750 13 H 2.184119 4.329688 4.592062 4.258008 2.591627 14 H 1.116115 2.819833 3.823918 4.806594 4.265093 15 H 2.128522 1.732783 2.170292 4.124630 4.776288 16 H 3.450772 2.397280 1.641678 2.464640 4.116918 11 12 13 14 15 11 H 0.000000 12 H 2.176655 0.000000 13 H 1.708194 2.699311 0.000000 14 H 2.917479 1.667782 2.375001 0.000000 15 H 4.113285 2.852546 3.977932 2.193909 0.000000 16 H 4.295151 4.062746 4.881358 4.268696 2.799842 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 0.668286 1.292166 -0.049597 2 6 0 1.513193 -0.000946 -0.017853 3 6 0 0.755885 -1.276316 0.036937 4 6 0 -0.565395 -1.373208 -0.033654 5 6 0 -1.504472 -0.212721 0.043168 6 6 0 -0.848998 1.171130 0.034380 7 1 0 0.986471 1.974098 -0.895118 8 1 0 2.209393 0.075087 0.880556 9 1 0 1.385642 -2.166204 0.095676 10 1 0 -1.055927 -2.343088 -0.079624 11 1 0 -1.995730 -0.305321 -0.963826 12 1 0 -1.355095 1.766753 -0.779636 13 1 0 -2.367735 -0.249267 0.702426 14 1 0 -1.198223 1.810168 0.880184 15 1 0 0.994321 1.872769 0.834682 16 1 0 2.285886 -0.035630 -0.755597 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6243732 4.4593133 2.3950655 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 145.3682565715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984299 -0.000450 0.006293 -0.176395 Ang= -20.33 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) = 0.175911132353E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0008 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 0.002622971 -0.011754528 0.002928604 2 6 -0.007828173 -0.005483222 -0.027774084 3 6 0.006126062 -0.008164899 0.006092708 4 6 -0.002269653 0.011744828 -0.025133958 5 6 -0.003991830 -0.008419172 0.037402953 6 6 -0.021241717 0.002707022 -0.000068561 7 1 0.009183684 0.011917423 -0.003726077 8 1 -0.002724597 0.010605517 0.001053854 9 1 0.000315843 0.000351986 0.002496699 10 1 0.000895406 0.001855931 -0.000562896 11 1 -0.006768240 0.005207482 0.002454637 12 1 0.009414160 -0.005211442 0.002268499 13 1 0.009460682 -0.000659155 -0.012349460 14 1 0.009283132 0.002865519 -0.004728331 15 1 -0.002333886 -0.001817586 -0.003627927 16 1 -0.000143845 -0.005745705 0.023273341 ------------------------------------------------------------------- Cartesian Forces: Max 0.037402953 RMS 0.010611303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020300493 RMS 0.004508198 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 14 DE= 4.83D-04 DEPred=-1.49D-02 R=-3.24D-02 Trust test=-3.24D-02 RLast= 1.20D+00 DXMaxT set to 7.14D-01 ITU= -1 0 0 1 0 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51279. Iteration 1 RMS(Cart)= 0.04781611 RMS(Int)= 0.00329537 Iteration 2 RMS(Cart)= 0.00298255 RMS(Int)= 0.00098748 Iteration 3 RMS(Cart)= 0.00000567 RMS(Int)= 0.00098746 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91962 -0.00726 0.00718 0.00000 0.00728 2.92690 R2 2.88073 0.00089 0.00032 0.00000 0.00009 2.88082 R3 2.13897 -0.01319 -0.05360 0.00000 -0.05360 2.08537 R4 2.09184 0.00449 -0.07950 0.00000 -0.07950 2.01234 R5 2.80488 0.00332 -0.00375 0.00000 -0.00344 2.80145 R6 2.15264 -0.00769 -0.04934 0.00000 -0.04934 2.10330 R7 2.01991 0.02030 0.03932 0.00000 0.03932 2.05923 R8 2.50711 0.00976 0.04687 0.00000 0.04711 2.55422 R9 2.06313 0.00035 0.00117 0.00000 0.00117 2.06431 R10 2.82481 -0.00184 -0.00132 0.00000 -0.00139 2.82341 R11 2.05573 0.00198 0.00134 0.00000 0.00134 2.05707 R12 2.89367 0.00060 -0.00087 0.00000 -0.00118 2.89249 R13 2.12453 0.00582 -0.01745 0.00000 -0.01745 2.10708 R14 2.05379 0.00457 0.00329 0.00000 0.00329 2.05708 R15 2.13257 -0.00618 -0.02850 0.00000 -0.02850 2.10406 R16 2.10915 -0.00162 0.01510 0.00000 0.01510 2.12425 A1 2.06772 0.00115 -0.03993 0.00000 -0.03944 2.02827 A2 1.94536 -0.00062 -0.02363 0.00000 -0.02099 1.92437 A3 1.83538 -0.00026 0.05899 0.00000 0.05880 1.89418 A4 1.94849 -0.00263 -0.02905 0.00000 -0.02686 1.92164 A5 1.86585 0.00070 0.03176 0.00000 0.03175 1.89760 A6 1.77005 0.00215 0.01182 0.00000 0.01096 1.78101 A7 2.02740 0.00274 0.03511 0.00000 0.03571 2.06311 A8 1.86980 0.00007 0.00122 0.00000 0.00277 1.87257 A9 1.99139 -0.00521 -0.02780 0.00000 -0.02765 1.96374 A10 1.91779 -0.00375 0.02997 0.00000 0.03064 1.94843 A11 1.94597 0.00040 -0.06411 0.00000 -0.06392 1.88204 A12 1.67569 0.00616 0.02549 0.00000 0.02473 1.70042 A13 2.17599 -0.00272 -0.01184 0.00000 -0.01197 2.16402 A14 1.99111 0.00193 0.00859 0.00000 0.00871 1.99982 A15 2.11508 0.00080 0.00370 0.00000 0.00382 2.11889 A16 2.17271 -0.00221 -0.01452 0.00000 -0.01533 2.15737 A17 2.11348 0.00151 0.00929 0.00000 0.00965 2.12313 A18 1.99440 0.00099 0.00493 0.00000 0.00537 1.99977 A19 2.01794 0.00280 -0.00016 0.00000 0.00199 2.01993 A20 1.73608 0.00494 0.08356 0.00000 0.08545 1.82154 A21 2.09909 -0.00928 -0.07855 0.00000 -0.07711 2.02198 A22 1.83003 0.00112 0.05033 0.00000 0.05253 1.88256 A23 1.95399 0.00129 -0.01910 0.00000 -0.01531 1.93868 A24 1.76550 0.00139 -0.01529 0.00000 -0.01783 1.74767 A25 2.09224 -0.00095 0.03233 0.00000 0.03150 2.12374 A26 1.94414 -0.00209 -0.00974 0.00000 -0.00811 1.93602 A27 1.88359 0.00082 -0.01919 0.00000 -0.01862 1.86497 A28 1.86414 0.00137 0.03147 0.00000 0.03249 1.89663 A29 1.95967 -0.00264 -0.03846 0.00000 -0.03852 1.92115 A30 1.67509 0.00459 -0.00872 0.00000 -0.00921 1.66588 D1 0.04285 -0.00248 -0.01886 0.00000 -0.01986 0.02299 D2 -2.10779 0.00048 -0.08939 0.00000 -0.08999 -2.19778 D3 2.34375 -0.00454 -0.10758 0.00000 -0.10833 2.23543 D4 -2.25406 0.00102 0.07500 0.00000 0.07514 -2.17892 D5 1.87848 0.00398 0.00447 0.00000 0.00501 1.88349 D6 0.04684 -0.00104 -0.01372 0.00000 -0.01333 0.03352 D7 2.12535 -0.00107 0.04210 0.00000 0.04170 2.16704 D8 -0.02529 0.00189 -0.02842 0.00000 -0.02844 -0.05373 D9 -1.85693 -0.00313 -0.04661 0.00000 -0.04677 -1.90371 D10 -0.07842 0.00021 0.05624 0.00000 0.05666 -0.02177 D11 -2.27185 0.00113 -0.01411 0.00000 -0.01353 -2.28538 D12 2.19385 -0.00368 0.00855 0.00000 0.00924 2.20309 D13 2.21709 -0.00239 -0.03477 0.00000 -0.03557 2.18152 D14 0.02367 -0.00147 -0.10513 0.00000 -0.10576 -0.08209 D15 -1.79382 -0.00629 -0.08247 0.00000 -0.08299 -1.87681 D16 -2.14504 -0.00073 -0.01892 0.00000 -0.01899 -2.16403 D17 1.94473 0.00019 -0.08928 0.00000 -0.08918 1.85554 D18 0.12724 -0.00462 -0.06662 0.00000 -0.06641 0.06083 D19 0.08566 -0.00048 -0.01985 0.00000 -0.01986 0.06580 D20 -3.10388 -0.00024 -0.00425 0.00000 -0.00381 -3.10769 D21 2.21108 -0.00139 0.03995 0.00000 0.03884 2.24992 D22 -0.97846 -0.00115 0.05555 0.00000 0.05488 -0.92358 D23 -2.23614 0.00416 0.05091 0.00000 0.05088 -2.18525 D24 0.85751 0.00440 0.06651 0.00000 0.06693 0.92444 D25 -0.18110 0.00616 0.02146 0.00000 0.02190 -0.15920 D26 3.04241 0.00166 0.02561 0.00000 0.02634 3.06875 D27 3.01166 0.00588 0.00478 0.00000 0.00472 3.01638 D28 -0.04802 0.00138 0.00893 0.00000 0.00916 -0.03886 D29 0.13121 -0.00764 0.01725 0.00000 0.01774 0.14895 D30 2.07909 -0.00243 0.13674 0.00000 0.13557 2.21466 D31 -2.30285 -0.00090 0.13457 0.00000 0.13711 -2.16574 D32 -3.08732 -0.00338 0.01365 0.00000 0.01385 -3.07347 D33 -1.13944 0.00183 0.13314 0.00000 0.13168 -1.00776 D34 0.76180 0.00336 0.13096 0.00000 0.13323 0.89503 D35 0.00049 0.00413 -0.05711 0.00000 -0.05658 -0.05609 D36 2.23104 0.00169 -0.00586 0.00000 -0.00672 2.22432 D37 -2.23765 0.00660 -0.01816 0.00000 -0.01818 -2.25583 D38 -1.89177 -0.00365 -0.19736 0.00000 -0.19597 -2.08775 D39 0.33878 -0.00609 -0.14612 0.00000 -0.14612 0.19266 D40 2.15328 -0.00118 -0.15842 0.00000 -0.15757 1.99570 D41 2.49201 -0.00637 -0.19634 0.00000 -0.19556 2.29645 D42 -1.56063 -0.00881 -0.14509 0.00000 -0.14571 -1.70633 D43 0.25387 -0.00390 -0.15739 0.00000 -0.15716 0.09671 Item Value Threshold Converged? Maximum Force 0.020300 0.000450 NO RMS Force 0.004508 0.000300 NO Maximum Displacement 0.203053 0.001800 NO RMS Displacement 0.047625 0.001200 NO Predicted change in Energy=-4.781386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066256 -0.226884 -0.101475 2 6 0 0.477363 -0.314288 -0.009121 3 6 0 1.248919 0.950479 0.043424 4 6 0 0.685242 2.178110 0.089355 5 6 0 -0.775535 2.425153 -0.104026 6 6 0 -1.658808 1.176414 -0.161744 7 1 0 -1.531191 -0.799984 0.718993 8 1 0 0.821766 -0.970929 -0.839193 9 1 0 2.333098 0.820438 0.074225 10 1 0 1.286814 3.079222 0.194490 11 1 0 -1.077144 3.016307 0.791985 12 1 0 -2.486127 1.290706 0.574592 13 1 0 -1.037774 3.127006 -0.893707 14 1 0 -2.319178 1.212603 -1.070705 15 1 0 -1.385159 -0.769790 -0.960275 16 1 0 0.811062 -0.943280 0.815773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548847 0.000000 3 C 2.601387 1.482462 0.000000 4 C 2.981302 2.502990 1.351636 0.000000 5 C 2.667925 3.013850 2.508948 1.494087 0.000000 6 C 1.524465 2.609351 2.923699 2.561448 1.530637 7 H 1.103528 2.190967 3.354031 3.765377 3.413192 8 H 2.159273 1.113019 2.157146 3.285923 3.824292 9 H 3.561371 2.176764 1.092384 2.135165 3.502924 10 H 4.068768 3.494650 2.134433 1.088552 2.184079 11 H 3.364027 3.761798 3.199775 2.074191 1.115019 12 H 2.185447 3.420379 3.787936 3.328742 2.161855 13 H 3.446305 3.862723 3.293091 2.198999 1.088560 14 H 2.140407 3.358422 3.747174 3.362214 2.188054 15 H 1.064887 2.140365 3.302287 3.752119 3.363400 16 H 2.208822 1.089696 2.091546 3.207272 3.835318 6 7 8 9 10 6 C 0.000000 7 H 2.167517 0.000000 8 H 3.350114 2.827290 0.000000 9 H 4.014687 4.239601 2.515443 0.000000 10 H 3.524808 4.823328 4.205769 2.492243 0.000000 11 H 2.152473 3.843899 4.707935 4.119073 2.439110 12 H 1.113422 2.302985 4.249228 4.867899 4.192654 13 H 2.173997 4.273816 4.500437 4.197609 2.567132 14 H 1.124104 2.806145 3.832354 4.807112 4.253019 15 H 2.121378 1.685876 2.219377 4.174260 4.825745 16 H 3.398368 2.348627 1.655232 2.444829 4.097909 11 12 13 14 15 11 H 0.000000 12 H 2.238345 0.000000 13 H 1.689782 2.761453 0.000000 14 H 2.874998 1.655589 2.310468 0.000000 15 H 4.183278 2.795280 3.912815 2.194189 0.000000 16 H 4.386823 3.990027 4.786204 4.243234 2.829812 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 0.886290 1.188497 -0.028427 2 6 0 1.482919 -0.240522 0.000984 3 6 0 0.547259 -1.390042 0.029958 4 6 0 -0.797315 -1.271882 -0.041317 5 6 0 -1.518128 0.034357 0.039076 6 6 0 -0.634780 1.283955 0.006620 7 1 0 1.281738 1.749964 -0.892227 8 1 0 2.207013 -0.279368 0.845371 9 1 0 1.030654 -2.368186 0.083485 10 1 0 -1.445922 -2.145055 -0.084022 11 1 0 -2.165472 0.049449 -0.868660 12 1 0 -1.009026 1.964349 -0.791322 13 1 0 -2.276366 0.111015 0.816355 14 1 0 -0.898989 1.965506 0.860605 15 1 0 1.282296 1.737524 0.793603 16 1 0 2.196609 -0.411372 -0.804556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5920178 4.4586900 2.3836654 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 145.3162783347 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995448 0.000032 0.003074 -0.095258 Ang= 10.94 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996641 0.000539 -0.003230 0.081833 Ang= 9.40 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) = 0.122994732352E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0006 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 0.018189191 0.010554110 0.017234674 2 6 -0.006186266 -0.009706964 -0.009998629 3 6 -0.008577996 0.023788888 0.001603442 4 6 0.009023031 -0.017938047 -0.017549850 5 6 -0.000534961 -0.006420252 0.025273008 6 6 -0.023746408 0.005143608 -0.010038470 7 1 0.002103799 0.001825398 0.006456828 8 1 0.001353543 0.005540887 -0.006864380 9 1 -0.001786420 0.001188104 0.002103430 10 1 0.000533310 -0.000961172 0.000146220 11 1 -0.003760789 0.000946846 0.004444800 12 1 0.006389800 -0.002430536 0.007837289 13 1 0.006307823 0.000263888 -0.012371919 14 1 0.008998628 0.002486434 -0.002956653 15 1 -0.004907497 -0.010525554 -0.020805312 16 1 -0.003398788 -0.003755639 0.015485521 ------------------------------------------------------------------- Cartesian Forces: Max 0.025273008 RMS 0.010308436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023614726 RMS 0.004854597 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 16 ITU= 0 -1 0 0 1 0 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.05346 -0.00233 -0.00064 0.00144 0.00469 Eigenvalues --- 0.00702 0.01054 0.01522 0.02057 0.03761 Eigenvalues --- 0.04061 0.04980 0.06074 0.06882 0.07406 Eigenvalues --- 0.08348 0.09070 0.09571 0.10008 0.10681 Eigenvalues --- 0.10936 0.11538 0.13573 0.14733 0.16130 Eigenvalues --- 0.18074 0.20035 0.23667 0.24958 0.26762 Eigenvalues --- 0.27211 0.34933 0.40990 0.49333 0.52753 Eigenvalues --- 0.55308 0.61335 0.63975 0.65652 0.80557 Eigenvalues --- 0.91961 1.84137 RFO step: Lambda=-6.83543285D-02 EMin=-5.34600381D-02 Quartic linear search produced a step of 0.00024. Maximum step size ( 0.714) exceeded in Quadratic search. -- Step size scaled by 0.873 Iteration 1 RMS(Cart)= 0.09348945 RMS(Int)= 0.01465418 Iteration 2 RMS(Cart)= 0.01595133 RMS(Int)= 0.00556760 Iteration 3 RMS(Cart)= 0.00014734 RMS(Int)= 0.00556621 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00556621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92690 -0.00861 0.00000 -0.04425 -0.04423 2.88267 R2 2.88082 0.00359 0.00000 0.06692 0.06742 2.94825 R3 2.08537 0.00297 0.00001 0.13040 0.13041 2.21578 R4 2.01234 0.02361 0.00002 0.29699 0.29701 2.30936 R5 2.80145 0.00403 0.00000 0.08057 0.07917 2.88062 R6 2.10330 0.00227 0.00001 0.00853 0.00854 2.11184 R7 2.05923 0.01285 -0.00001 0.12056 0.12055 2.17978 R8 2.55422 -0.02244 -0.00001 -0.25456 -0.25571 2.29851 R9 2.06431 -0.00186 0.00000 -0.01222 -0.01222 2.05208 R10 2.82341 -0.00217 0.00000 0.02910 0.02934 2.85275 R11 2.05707 -0.00049 0.00000 0.01430 0.01429 2.07136 R12 2.89249 -0.00227 0.00000 0.03582 0.03733 2.92982 R13 2.10708 0.00509 0.00000 0.03930 0.03930 2.14639 R14 2.05708 0.00763 0.00000 0.18517 0.18517 2.24225 R15 2.10406 0.00019 0.00001 0.13502 0.13503 2.23909 R16 2.12425 -0.00282 0.00000 -0.01735 -0.01735 2.10690 A1 2.02827 0.00324 0.00001 0.17159 0.17226 2.20053 A2 1.92437 -0.00221 0.00001 -0.04735 -0.04185 1.88253 A3 1.89418 -0.00207 -0.00001 -0.20364 -0.20712 1.68706 A4 1.92164 -0.00139 0.00001 -0.09553 -0.09214 1.82950 A5 1.89760 -0.00054 -0.00001 0.03007 0.03957 1.93716 A6 1.78101 0.00293 0.00000 0.13963 0.13551 1.91652 A7 2.06311 -0.00258 -0.00001 -0.14855 -0.15455 1.90856 A8 1.87257 0.00276 0.00000 0.11126 0.11149 1.98406 A9 1.96374 -0.00471 0.00001 -0.03159 -0.03867 1.92507 A10 1.94843 -0.00303 -0.00001 0.04898 0.05497 2.00340 A11 1.88204 0.00411 0.00001 -0.00891 -0.02181 1.86023 A12 1.70042 0.00460 -0.00001 0.07338 0.07312 1.77354 A13 2.16402 0.00208 0.00000 0.06569 0.06360 2.22762 A14 1.99982 0.00010 0.00000 -0.03018 -0.02917 1.97065 A15 2.11889 -0.00219 0.00000 -0.03506 -0.03415 2.08475 A16 2.15737 0.00262 0.00000 0.07324 0.07300 2.23037 A17 2.12313 -0.00226 0.00000 -0.05304 -0.05407 2.06906 A18 1.99977 -0.00013 0.00000 -0.01498 -0.01603 1.98375 A19 2.01993 0.00231 0.00000 0.01063 0.00033 2.02026 A20 1.82154 0.00247 -0.00002 0.11169 0.09793 1.91947 A21 2.02198 -0.00639 0.00002 -0.15051 -0.15184 1.87015 A22 1.88256 -0.00098 -0.00001 0.11315 0.10942 1.99198 A23 1.93868 0.00011 0.00001 -0.06384 -0.07985 1.85882 A24 1.74767 0.00326 0.00000 0.02507 0.03417 1.78184 A25 2.12374 -0.00711 -0.00001 -0.15910 -0.15603 1.96771 A26 1.93602 0.00038 0.00000 0.04373 0.04740 1.98342 A27 1.86497 0.00367 0.00000 0.07744 0.06728 1.93225 A28 1.89663 0.00257 -0.00001 0.04227 0.03629 1.93292 A29 1.92115 -0.00086 0.00001 0.01517 0.01991 1.94106 A30 1.66588 0.00397 0.00000 0.02520 0.02279 1.68867 D1 0.02299 -0.00117 0.00000 0.11605 0.11729 0.14028 D2 -2.19778 0.00258 0.00002 0.06545 0.07380 -2.12398 D3 2.23543 -0.00214 0.00002 -0.06428 -0.05486 2.18057 D4 -2.17892 0.00004 -0.00002 0.14952 0.14507 -2.03385 D5 1.88349 0.00379 0.00000 0.09893 0.10158 1.98508 D6 0.03352 -0.00093 0.00000 -0.03080 -0.02707 0.00644 D7 2.16704 -0.00122 -0.00001 0.11549 0.10424 2.27129 D8 -0.05373 0.00253 0.00001 0.06490 0.06076 0.00703 D9 -1.90371 -0.00219 0.00001 -0.06483 -0.06790 -1.97161 D10 -0.02177 -0.00010 -0.00001 -0.14710 -0.15058 -0.17235 D11 -2.28538 0.00265 0.00000 -0.10096 -0.10479 -2.39016 D12 2.20309 -0.00373 0.00000 -0.18286 -0.18844 2.01465 D13 2.18152 -0.00174 0.00001 -0.15662 -0.15769 2.02382 D14 -0.08209 0.00102 0.00002 -0.11049 -0.11190 -0.19399 D15 -1.87681 -0.00536 0.00002 -0.19238 -0.19555 -2.07236 D16 -2.16403 0.00074 0.00000 -0.02456 -0.02730 -2.19133 D17 1.85554 0.00349 0.00002 0.02158 0.01849 1.87404 D18 0.06083 -0.00289 0.00002 -0.06032 -0.06516 -0.00433 D19 0.06580 -0.00033 0.00000 -0.10112 -0.09086 -0.02507 D20 -3.10769 -0.00087 0.00000 -0.08596 -0.07917 3.09633 D21 2.24992 -0.00145 -0.00001 -0.02488 -0.02131 2.22861 D22 -0.92358 -0.00200 -0.00001 -0.00972 -0.00961 -0.93319 D23 -2.18525 0.00462 -0.00001 0.07803 0.07933 -2.10592 D24 0.92444 0.00408 -0.00001 0.09319 0.09103 1.01547 D25 -0.15920 0.00360 0.00000 0.11083 0.11184 -0.04736 D26 3.06875 0.00018 -0.00001 0.03442 0.03035 3.09909 D27 3.01638 0.00413 0.00000 0.09442 0.09922 3.11560 D28 -0.03886 0.00071 0.00000 0.01801 0.01773 -0.02113 D29 0.14895 -0.00469 0.00000 -0.13333 -0.13882 0.01013 D30 2.21466 -0.00294 -0.00003 0.08938 0.08490 2.29955 D31 -2.16574 -0.00036 -0.00003 0.12051 0.10563 -2.06011 D32 -3.07347 -0.00160 0.00000 -0.06392 -0.06266 -3.13613 D33 -1.00776 0.00015 -0.00003 0.15879 0.16106 -0.84671 D34 0.89503 0.00273 -0.00003 0.18991 0.18179 1.07682 D35 -0.05609 0.00323 0.00001 0.15775 0.14502 0.08893 D36 2.22432 -0.00028 0.00000 0.11601 0.10896 2.33328 D37 -2.25583 0.00508 0.00000 0.17080 0.16255 -2.09328 D38 -2.08775 -0.00058 0.00004 -0.06850 -0.07794 -2.16569 D39 0.19266 -0.00409 0.00003 -0.11025 -0.11400 0.07866 D40 1.99570 0.00128 0.00004 -0.05545 -0.06041 1.93529 D41 2.29645 -0.00395 0.00004 -0.12623 -0.13105 2.16540 D42 -1.70633 -0.00745 0.00003 -0.16797 -0.16710 -1.87343 D43 0.09671 -0.00209 0.00004 -0.11318 -0.11352 -0.01681 Item Value Threshold Converged? Maximum Force 0.023615 0.000450 NO RMS Force 0.004855 0.000300 NO Maximum Displacement 0.349775 0.001800 NO RMS Displacement 0.097666 0.001200 NO Predicted change in Energy=-5.205220D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012319 -0.166793 -0.080480 2 6 0 0.499437 -0.370670 -0.082424 3 6 0 1.191843 0.982948 0.026895 4 6 0 0.671583 2.081021 0.081641 5 6 0 -0.798810 2.413086 0.000386 6 6 0 -1.754814 1.203056 -0.159628 7 1 0 -1.444142 -0.687140 0.877442 8 1 0 0.864022 -1.017306 -0.917789 9 1 0 2.273610 0.901697 0.075822 10 1 0 1.315254 2.960344 0.199750 11 1 0 -1.083586 3.121916 0.840948 12 1 0 -2.671220 1.290601 0.586338 13 1 0 -0.951507 3.092616 -0.960247 14 1 0 -2.345505 1.277465 -1.102282 15 1 0 -1.248833 -0.850485 -1.065392 16 1 0 0.822082 -0.981073 0.841612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525443 0.000000 3 C 2.488326 1.524356 0.000000 4 C 2.813268 2.463198 1.216319 0.000000 5 C 2.589962 3.072719 2.451265 1.509611 0.000000 6 C 1.560144 2.750313 2.960748 2.591609 1.550394 7 H 1.172539 2.190661 3.234354 3.573837 3.285892 8 H 2.223762 1.117539 2.236272 3.261215 3.921179 9 H 3.458819 2.188984 1.085916 1.989304 3.424873 10 H 3.908339 3.441052 1.988769 1.096116 2.192831 11 H 3.416097 3.944204 3.227297 2.177299 1.135818 12 H 2.306641 3.641446 3.915467 3.471860 2.260360 13 H 3.376601 3.856185 3.165296 2.177907 1.186546 14 H 2.215252 3.442405 3.724864 3.339191 2.213092 15 H 1.222058 2.062255 3.242140 3.687467 3.462557 16 H 2.208695 1.153488 2.158209 3.158580 3.854254 6 7 8 9 10 6 C 0.000000 7 H 2.178273 0.000000 8 H 3.516123 2.942701 0.000000 9 H 4.046536 4.121732 2.580072 0.000000 10 H 3.555634 4.623600 4.156224 2.274166 0.000000 11 H 2.265772 3.826257 4.900969 4.097018 2.488308 12 H 1.184875 2.345617 4.481826 4.986302 4.339293 13 H 2.203799 4.231589 4.493262 4.034222 2.549764 14 H 1.114921 2.931115 3.949819 4.781773 4.234209 15 H 2.300752 1.959447 2.124564 4.096354 4.764195 16 H 3.523251 2.285488 1.760273 2.497636 4.023677 11 12 13 14 15 11 H 0.000000 12 H 2.437031 0.000000 13 H 1.806269 2.931995 0.000000 14 H 2.961518 1.719797 2.293072 0.000000 15 H 4.409242 3.055429 3.955693 2.394205 0.000000 16 H 4.523947 4.174785 4.794503 4.348945 2.818227 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 0.368120 1.340672 -0.055885 2 6 0 1.524264 0.349143 0.028825 3 6 0 0.972783 -1.071921 0.018548 4 6 0 -0.193230 -1.415805 -0.021319 5 6 0 -1.418487 -0.533969 -0.015165 6 6 0 -1.149826 0.992120 0.035779 7 1 0 0.478834 1.937326 -1.059176 8 1 0 2.242569 0.566964 0.856765 9 1 0 1.752191 -1.827940 0.031698 10 1 0 -0.422344 -2.486889 -0.063247 11 1 0 -2.130263 -0.852869 -0.840853 12 1 0 -1.817232 1.562617 -0.759853 13 1 0 -2.036337 -0.800243 0.962205 14 1 0 -1.605850 1.451979 0.943314 15 1 0 0.713739 2.042005 0.883321 16 1 0 2.202943 0.445614 -0.898873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7341887 4.3304090 2.4053641 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 144.8844945022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981334 -0.000797 -0.006755 -0.192191 Ang= -22.18 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) = 0.524354638453E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0025 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 -0.036716383 -0.040865126 -0.015311071 2 6 0.012111683 0.015405954 0.027021304 3 6 0.089601898 -0.209392754 -0.015223006 4 6 -0.102508537 0.193839093 0.010447823 5 6 -0.014324983 0.019948496 -0.023695953 6 6 -0.000493114 -0.000497831 0.014249838 7 1 0.010146022 0.010129167 -0.027848796 8 1 -0.003600584 0.012255480 0.002441655 9 1 0.011279755 -0.007893851 -0.000033484 10 1 -0.002890731 0.010708391 0.000284547 11 1 0.002167490 -0.016012965 -0.008936335 12 1 0.034882923 -0.007130683 -0.014678094 13 1 0.005717081 -0.018341732 0.025651767 14 1 0.010192295 -0.001145211 0.000859276 15 1 -0.008340706 0.028542643 0.038792027 16 1 -0.007224111 0.010450931 -0.014021500 ------------------------------------------------------------------- Cartesian Forces: Max 0.209392754 RMS 0.048562303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.211244779 RMS 0.025587188 Search for a local minimum. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 17 16 DE= 4.01D-02 DEPred=-5.21D-02 R=-7.71D-01 Trust test=-7.71D-01 RLast= 1.01D+00 DXMaxT set to 3.57D-01 ITU= -1 0 -1 0 0 1 0 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76795. Iteration 1 RMS(Cart)= 0.07532952 RMS(Int)= 0.00668851 Iteration 2 RMS(Cart)= 0.00711775 RMS(Int)= 0.00098222 Iteration 3 RMS(Cart)= 0.00003939 RMS(Int)= 0.00098157 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00098157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88267 0.00981 0.03396 0.00000 0.03405 2.91672 R2 2.94825 -0.01919 -0.05178 0.00000 -0.05189 2.89636 R3 2.21578 -0.03098 -0.10015 0.00000 -0.10015 2.11563 R4 2.30936 -0.04562 -0.22809 0.00000 -0.22809 2.08126 R5 2.88062 -0.01961 -0.06080 0.00000 -0.06055 2.82007 R6 2.11184 -0.01009 -0.00656 0.00000 -0.00656 2.10528 R7 2.17978 -0.01878 -0.09258 0.00000 -0.09258 2.08720 R8 2.29851 0.21124 0.19638 0.00000 0.19657 2.49508 R9 2.05208 0.01183 0.00939 0.00000 0.00939 2.06147 R10 2.85275 -0.01716 -0.02253 0.00000 -0.02267 2.83008 R11 2.07136 0.00692 -0.01098 0.00000 -0.01098 2.06038 R12 2.92982 -0.01377 -0.02867 0.00000 -0.02892 2.90090 R13 2.14639 -0.01715 -0.03018 0.00000 -0.03018 2.11620 R14 2.24225 -0.03201 -0.14220 0.00000 -0.14220 2.10005 R15 2.23909 -0.03675 -0.10369 0.00000 -0.10369 2.13540 R16 2.10690 -0.00620 0.01333 0.00000 0.01333 2.12022 A1 2.20053 -0.00326 -0.13228 0.00000 -0.13288 2.06765 A2 1.88253 -0.00010 0.03214 0.00000 0.03124 1.91377 A3 1.68706 0.01517 0.15906 0.00000 0.16000 1.84706 A4 1.82950 0.00303 0.07076 0.00000 0.07033 1.89983 A5 1.93716 -0.01174 -0.03038 0.00000 -0.03205 1.90511 A6 1.91652 -0.00346 -0.10407 0.00000 -0.10339 1.81313 A7 1.90856 0.01849 0.11869 0.00000 0.12004 2.02860 A8 1.98406 -0.00579 -0.08562 0.00000 -0.08581 1.89825 A9 1.92507 -0.00565 0.02970 0.00000 0.03102 1.95608 A10 2.00340 -0.01143 -0.04222 0.00000 -0.04338 1.96001 A11 1.86023 -0.00233 0.01675 0.00000 0.01894 1.87917 A12 1.77354 0.00534 -0.05616 0.00000 -0.05614 1.71740 A13 2.22762 -0.02779 -0.04884 0.00000 -0.04838 2.17924 A14 1.97065 0.00665 0.02240 0.00000 0.02217 1.99282 A15 2.08475 0.02114 0.02622 0.00000 0.02602 2.11077 A16 2.23037 -0.02577 -0.05606 0.00000 -0.05635 2.17403 A17 2.06906 0.02186 0.04153 0.00000 0.04185 2.11091 A18 1.98375 0.00391 0.01231 0.00000 0.01269 1.99643 A19 2.02026 0.00210 -0.00025 0.00000 0.00175 2.02201 A20 1.91947 0.00009 -0.07521 0.00000 -0.07285 1.84662 A21 1.87015 -0.00027 0.11661 0.00000 0.11697 1.98711 A22 1.99198 -0.00520 -0.08403 0.00000 -0.08360 1.90838 A23 1.85882 0.00142 0.06132 0.00000 0.06406 1.92288 A24 1.78184 0.00230 -0.02624 0.00000 -0.02783 1.75401 A25 1.96771 0.03646 0.11982 0.00000 0.11951 2.08722 A26 1.98342 -0.01588 -0.03640 0.00000 -0.03704 1.94639 A27 1.93225 -0.01296 -0.05167 0.00000 -0.05008 1.88217 A28 1.93292 -0.01336 -0.02787 0.00000 -0.02694 1.90599 A29 1.94106 -0.01108 -0.01529 0.00000 -0.01613 1.92493 A30 1.68867 0.01126 -0.01751 0.00000 -0.01705 1.67163 D1 0.14028 -0.00188 -0.09007 0.00000 -0.09039 0.04989 D2 -2.12398 0.00256 -0.05667 0.00000 -0.05822 -2.18220 D3 2.18057 0.00296 0.04213 0.00000 0.04048 2.22105 D4 -2.03385 -0.00347 -0.11141 0.00000 -0.11061 -2.14446 D5 1.98508 0.00097 -0.07801 0.00000 -0.07844 1.90664 D6 0.00644 0.00137 0.02079 0.00000 0.02026 0.02670 D7 2.27129 -0.00578 -0.08005 0.00000 -0.07816 2.19313 D8 0.00703 -0.00134 -0.04666 0.00000 -0.04599 -0.03896 D9 -1.97161 -0.00094 0.05214 0.00000 0.05271 -1.91890 D10 -0.17235 -0.00002 0.11564 0.00000 0.11647 -0.05587 D11 -2.39016 0.00057 0.08047 0.00000 0.08126 -2.30890 D12 2.01465 0.00290 0.14471 0.00000 0.14588 2.16053 D13 2.02382 0.00035 0.12110 0.00000 0.12137 2.14519 D14 -0.19399 0.00093 0.08593 0.00000 0.08616 -0.10783 D15 -2.07236 0.00326 0.15017 0.00000 0.15078 -1.92159 D16 -2.19133 -0.00799 0.02097 0.00000 0.02155 -2.16978 D17 1.87404 -0.00740 -0.01420 0.00000 -0.01366 1.86037 D18 -0.00433 -0.00507 0.05004 0.00000 0.05096 0.04662 D19 -0.02507 0.00031 0.06978 0.00000 0.06802 0.04296 D20 3.09633 0.00066 0.06080 0.00000 0.05961 -3.12725 D21 2.22861 -0.00085 0.01637 0.00000 0.01574 2.24435 D22 -0.93319 -0.00051 0.00738 0.00000 0.00733 -0.92585 D23 -2.10592 -0.00158 -0.06092 0.00000 -0.06125 -2.16717 D24 1.01547 -0.00124 -0.06990 0.00000 -0.06966 0.94581 D25 -0.04736 -0.00009 -0.08589 0.00000 -0.08621 -0.13358 D26 3.09909 -0.00054 -0.02330 0.00000 -0.02265 3.07645 D27 3.11560 -0.00025 -0.07620 0.00000 -0.07715 3.03844 D28 -0.02113 -0.00071 -0.01361 0.00000 -0.01359 -0.03472 D29 0.01013 0.00161 0.10661 0.00000 0.10777 0.11790 D30 2.29955 -0.00386 -0.06520 0.00000 -0.06441 2.23514 D31 -2.06011 -0.00128 -0.08112 0.00000 -0.07852 -2.13863 D32 -3.13613 0.00209 0.04812 0.00000 0.04801 -3.08812 D33 -0.84671 -0.00337 -0.12369 0.00000 -0.12418 -0.97089 D34 1.07682 -0.00080 -0.13961 0.00000 -0.13829 0.93853 D35 0.08893 -0.00088 -0.11137 0.00000 -0.10930 -0.02037 D36 2.33328 -0.00379 -0.08368 0.00000 -0.08250 2.25078 D37 -2.09328 -0.00296 -0.12483 0.00000 -0.12347 -2.21674 D38 -2.16569 0.00209 0.05985 0.00000 0.06149 -2.10419 D39 0.07866 -0.00083 0.08754 0.00000 0.08829 0.16696 D40 1.93529 0.00001 0.04639 0.00000 0.04733 1.98262 D41 2.16540 0.00107 0.10064 0.00000 0.10153 2.26693 D42 -1.87343 -0.00185 0.12833 0.00000 0.12833 -1.74510 D43 -0.01681 -0.00102 0.08718 0.00000 0.08737 0.07056 Item Value Threshold Converged? Maximum Force 0.211245 0.000450 NO RMS Force 0.025587 0.000300 NO Maximum Displacement 0.266427 0.001800 NO RMS Displacement 0.075418 0.001200 NO Predicted change in Energy=-5.857157D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054261 -0.214617 -0.095802 2 6 0 0.483421 -0.327816 -0.025084 3 6 0 1.237170 0.958497 0.040224 4 6 0 0.683383 2.156145 0.087764 5 6 0 -0.780756 2.422446 -0.080257 6 6 0 -1.681743 1.182210 -0.161094 7 1 0 -1.512805 -0.777717 0.756272 8 1 0 0.833260 -0.981029 -0.856993 9 1 0 2.321044 0.840008 0.074891 10 1 0 1.294595 3.052617 0.195126 11 1 0 -1.081282 3.042307 0.802642 12 1 0 -2.530232 1.290394 0.577329 13 1 0 -1.017823 3.123076 -0.909653 14 1 0 -2.324744 1.227607 -1.079414 15 1 0 -1.357149 -0.788796 -0.985502 16 1 0 0.815016 -0.954049 0.822143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543464 0.000000 3 C 2.577858 1.492314 0.000000 4 C 2.945100 2.494550 1.320341 0.000000 5 C 2.651254 3.027396 2.495934 1.497614 0.000000 6 C 1.532685 2.643220 2.934387 2.569883 1.535089 7 H 1.119542 2.190399 3.330093 3.725277 3.387731 8 H 2.174749 1.114068 2.174834 3.279769 3.846038 9 H 3.540347 2.179602 1.090883 2.101028 3.485591 10 H 4.034425 3.483364 2.100627 1.090307 2.186328 11 H 3.378681 3.806725 3.209169 2.100090 1.119846 12 H 2.212838 3.473271 3.819942 3.364004 2.185093 13 H 3.435677 3.865857 3.266904 2.196338 1.111297 14 H 2.159081 3.378867 3.743426 3.357576 2.193138 15 H 1.101358 2.126641 3.291753 3.740100 3.385820 16 H 2.209882 1.104499 2.108896 3.198428 3.842074 6 7 8 9 10 6 C 0.000000 7 H 2.170579 0.000000 8 H 3.389561 2.854467 0.000000 9 H 4.024314 4.216600 2.529444 0.000000 10 H 3.533257 4.782033 4.194054 2.442068 0.000000 11 H 2.179289 3.844599 4.754692 4.117714 2.452340 12 H 1.130002 2.311766 4.304616 4.897977 4.228571 13 H 2.183596 4.270421 4.502550 4.162903 2.563743 14 H 1.121973 2.837308 3.860121 4.802708 4.249085 15 H 2.160990 1.748750 2.202580 4.160113 4.814778 16 H 3.429892 2.335419 1.679452 2.458688 4.083689 11 12 13 14 15 11 H 0.000000 12 H 2.284605 0.000000 13 H 1.715374 2.803074 0.000000 14 H 2.895077 1.670618 2.308606 0.000000 15 H 4.236852 2.853348 3.927294 2.238514 0.000000 16 H 4.423481 4.035857 4.793888 4.270086 2.830757 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 0.695482 1.286997 -0.034608 2 6 0 1.516705 -0.019165 0.008001 3 6 0 0.734375 -1.289839 0.026705 4 6 0 -0.582199 -1.366518 -0.036967 5 6 0 -1.505849 -0.189348 0.026193 6 6 0 -0.833430 1.190570 0.012884 7 1 0 0.992318 1.889292 -0.930433 8 1 0 2.243827 0.042042 0.849841 9 1 0 1.347171 -2.191249 0.071055 10 1 0 -1.086182 -2.332433 -0.079137 11 1 0 -2.179571 -0.282245 -0.863483 12 1 0 -1.314105 1.830618 -0.784735 13 1 0 -2.249542 -0.245341 0.850066 14 1 0 -1.189828 1.805440 0.881064 15 1 0 1.046175 1.890268 0.817488 16 1 0 2.239233 -0.082576 -0.824976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6000301 4.4450480 2.3866631 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 145.1593822236 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997243 -0.000526 -0.001309 -0.074193 Ang= -8.51 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992896 0.000023 0.005425 0.118858 Ang= 13.67 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) = 0.857576830731E-02 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.0004 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 0.004021179 -0.001933411 0.007568005 2 6 -0.001928354 -0.003580333 -0.001469900 3 6 0.007171263 -0.018384761 -0.000987888 4 6 -0.010851677 0.018431334 -0.012268911 5 6 -0.004710653 0.000649977 0.014326503 6 6 -0.018088907 0.003511209 -0.004216236 7 1 0.004539371 0.004533202 -0.002186800 8 1 0.000098351 0.007165362 -0.004555041 9 1 0.000822557 -0.000809774 0.001652816 10 1 -0.000411829 0.001289979 0.000091298 11 1 -0.002045061 -0.003072101 0.000919450 12 1 0.013308896 -0.003696002 0.001927074 13 1 0.007074716 -0.005533230 -0.003154425 14 1 0.009373495 0.001446022 -0.001911149 15 1 -0.003870527 -0.000267074 -0.004090987 16 1 -0.004502820 0.000249601 0.008356192 ------------------------------------------------------------------- Cartesian Forces: Max 0.018431334 RMS 0.006950037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017775974 RMS 0.003449303 Search for a local minimum. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 16 18 ITU= 0 -1 0 -1 0 0 1 0 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00245 -0.00064 0.00140 0.00458 0.00673 Eigenvalues --- 0.01049 0.01502 0.02038 0.03296 0.03774 Eigenvalues --- 0.04087 0.05525 0.06811 0.06879 0.07835 Eigenvalues --- 0.08784 0.09415 0.10077 0.10530 0.10933 Eigenvalues --- 0.11558 0.13230 0.14491 0.14739 0.16414 Eigenvalues --- 0.18987 0.20055 0.24766 0.26764 0.27200 Eigenvalues --- 0.30138 0.35526 0.44557 0.52794 0.55270 Eigenvalues --- 0.57643 0.61367 0.65499 0.67521 0.80732 Eigenvalues --- 0.92374 1.83877 RFO step: Lambda=-5.96040655D-03 EMin=-2.45138574D-03 Quartic linear search produced a step of -0.00494. Iteration 1 RMS(Cart)= 0.08129250 RMS(Int)= 0.02500353 Iteration 2 RMS(Cart)= 0.02219606 RMS(Int)= 0.00318871 Iteration 3 RMS(Cart)= 0.00070139 RMS(Int)= 0.00308870 Iteration 4 RMS(Cart)= 0.00000110 RMS(Int)= 0.00308870 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00308870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91672 -0.00561 0.00005 0.02163 0.02233 2.93905 R2 2.89636 -0.00339 -0.00008 0.01292 0.01217 2.90852 R3 2.11563 -0.00580 -0.00015 -0.05117 -0.05132 2.06430 R4 2.08126 0.00451 -0.00034 0.00184 0.00150 2.08276 R5 2.82007 -0.00212 -0.00009 -0.00091 0.00019 2.82025 R6 2.10528 -0.00077 -0.00001 -0.00998 -0.00999 2.09529 R7 2.08720 0.00492 -0.00014 -0.04009 -0.04023 2.04697 R8 2.49508 0.01778 0.00029 0.02935 0.03021 2.52529 R9 2.06147 0.00096 0.00001 0.00273 0.00274 2.06421 R10 2.83008 -0.00554 -0.00003 0.00655 0.00602 2.83610 R11 2.06038 0.00084 -0.00002 0.00331 0.00330 2.06368 R12 2.90090 -0.00577 -0.00004 0.01775 0.01657 2.91747 R13 2.11620 -0.00043 -0.00005 -0.02919 -0.02923 2.08697 R14 2.10005 -0.00264 -0.00021 0.01873 0.01852 2.11857 R15 2.13540 -0.00909 -0.00015 -0.02109 -0.02125 2.11415 R16 2.12022 -0.00375 0.00002 -0.00340 -0.00338 2.11685 A1 2.06765 0.00083 -0.00019 -0.00442 -0.00526 2.06239 A2 1.91377 -0.00134 0.00005 0.03675 0.03763 1.95140 A3 1.84706 0.00193 0.00023 -0.05322 -0.05640 1.79066 A4 1.89983 0.00007 0.00011 -0.01736 -0.01756 1.88227 A5 1.90511 -0.00252 -0.00004 -0.05664 -0.05881 1.84630 A6 1.81313 0.00110 -0.00016 0.10985 0.11072 1.92385 A7 2.02860 0.00190 0.00017 -0.00854 -0.01543 2.01317 A8 1.89825 0.00089 -0.00013 -0.10396 -0.11299 1.78526 A9 1.95608 -0.00502 0.00004 0.09266 0.08769 2.04377 A10 1.96001 -0.00458 -0.00006 -0.10191 -0.11240 1.84761 A11 1.87917 0.00227 0.00001 0.09030 0.08469 1.96386 A12 1.71740 0.00473 -0.00008 0.04315 0.05092 1.76832 A13 2.17924 -0.00373 -0.00008 0.00933 0.01208 2.19131 A14 1.99282 0.00124 0.00003 -0.00312 -0.00451 1.98832 A15 2.11077 0.00249 0.00004 -0.00649 -0.00789 2.10288 A16 2.17403 -0.00263 -0.00008 0.00593 0.00644 2.18047 A17 2.11091 0.00248 0.00006 -0.00313 -0.00421 2.10670 A18 1.99643 0.00030 0.00002 0.00071 -0.00042 1.99601 A19 2.02201 0.00193 -0.00001 -0.01166 -0.02053 2.00148 A20 1.84662 0.00163 -0.00012 0.09363 0.09191 1.93853 A21 1.98711 -0.00472 0.00017 -0.12934 -0.13468 1.85243 A22 1.90838 -0.00187 -0.00013 0.07178 0.06922 1.97760 A23 1.92288 0.00007 0.00008 -0.04898 -0.05862 1.86426 A24 1.75401 0.00327 -0.00003 0.05359 0.05892 1.81293 A25 2.08722 0.00201 0.00018 0.01172 0.01065 2.09788 A26 1.94639 -0.00291 -0.00005 -0.01121 -0.01036 1.93603 A27 1.88217 -0.00037 -0.00009 0.00322 0.00262 1.88479 A28 1.90599 -0.00083 -0.00005 0.00878 0.00857 1.91455 A29 1.92493 -0.00259 -0.00002 -0.04802 -0.04692 1.87801 A30 1.67163 0.00530 -0.00003 0.03955 0.03961 1.71124 D1 0.04989 -0.00124 -0.00013 0.08890 0.08900 0.13889 D2 -2.18220 0.00274 -0.00008 0.32890 0.32491 -1.85729 D3 2.22105 -0.00090 0.00007 0.28832 0.29025 2.51129 D4 -2.14446 -0.00079 -0.00017 0.08303 0.08317 -2.06130 D5 1.90664 0.00319 -0.00011 0.32303 0.31907 2.22571 D6 0.02670 -0.00045 0.00003 0.28245 0.28441 0.31111 D7 2.19313 -0.00242 -0.00013 -0.03345 -0.03247 2.16066 D8 -0.03896 0.00156 -0.00007 0.20655 0.20344 0.16448 D9 -1.91890 -0.00208 0.00008 0.16597 0.16877 -1.75013 D10 -0.05587 -0.00011 0.00017 -0.16749 -0.16813 -0.22400 D11 -2.30890 0.00224 0.00012 -0.18027 -0.18045 -2.48935 D12 2.16053 -0.00247 0.00021 -0.22280 -0.22310 1.93743 D13 2.14519 -0.00125 0.00018 -0.13558 -0.13593 2.00926 D14 -0.10783 0.00111 0.00013 -0.14836 -0.14826 -0.25609 D15 -1.92159 -0.00360 0.00022 -0.19089 -0.19091 -2.11250 D16 -2.16978 -0.00121 0.00003 -0.04448 -0.04577 -2.21555 D17 1.86037 0.00114 -0.00002 -0.05725 -0.05809 1.80229 D18 0.04662 -0.00357 0.00007 -0.09978 -0.10074 -0.05412 D19 0.04296 -0.00009 0.00011 -0.03259 -0.03384 0.00911 D20 -3.12725 -0.00050 0.00010 -0.04374 -0.04490 3.11104 D21 2.24435 -0.00134 0.00003 -0.27953 -0.27530 1.96905 D22 -0.92585 -0.00176 0.00001 -0.29068 -0.28635 -1.21221 D23 -2.16717 0.00331 -0.00009 -0.22808 -0.23068 -2.39786 D24 0.94581 0.00289 -0.00011 -0.23924 -0.24174 0.70407 D25 -0.13358 0.00272 -0.00013 0.05423 0.05475 -0.07883 D26 3.07645 -0.00008 -0.00004 -0.01177 -0.01156 3.06489 D27 3.03844 0.00319 -0.00011 0.06602 0.06640 3.10484 D28 -0.03472 0.00039 -0.00002 0.00002 0.00009 -0.03463 D29 0.11790 -0.00350 0.00015 -0.12773 -0.12514 -0.00724 D30 2.23514 -0.00348 -0.00010 0.02575 0.02767 2.26281 D31 -2.13863 -0.00082 -0.00013 0.08350 0.07772 -2.06091 D32 -3.08812 -0.00078 0.00007 -0.06574 -0.06271 3.13235 D33 -0.97089 -0.00076 -0.00018 0.08774 0.09010 -0.88079 D34 0.93853 0.00190 -0.00021 0.14549 0.14015 1.07868 D35 -0.02037 0.00188 -0.00018 0.18019 0.17820 0.15782 D36 2.25078 -0.00141 -0.00013 0.18363 0.18185 2.43263 D37 -2.21674 0.00317 -0.00019 0.21186 0.20991 -2.00684 D38 -2.10419 -0.00014 0.00008 0.01218 0.01130 -2.09289 D39 0.16696 -0.00343 0.00013 0.01562 0.01496 0.18191 D40 1.98262 0.00116 0.00006 0.04384 0.04301 2.02564 D41 2.26693 -0.00307 0.00015 -0.06326 -0.06216 2.20477 D42 -1.74510 -0.00636 0.00019 -0.05982 -0.05851 -1.80361 D43 0.07056 -0.00177 0.00013 -0.03159 -0.03045 0.04011 Item Value Threshold Converged? Maximum Force 0.017776 0.000450 NO RMS Force 0.003449 0.000300 NO Maximum Displacement 0.354337 0.001800 NO RMS Displacement 0.097458 0.001200 NO Predicted change in Energy=-5.047627D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063692 -0.231724 0.007669 2 6 0 0.486940 -0.351072 0.021353 3 6 0 1.227131 0.944358 0.057102 4 6 0 0.668448 2.157919 0.087370 5 6 0 -0.804825 2.428296 -0.006278 6 6 0 -1.683228 1.167605 -0.156500 7 1 0 -1.514218 -0.696149 0.887804 8 1 0 0.698346 -0.793522 -0.973101 9 1 0 2.313064 0.833069 0.096599 10 1 0 1.285579 3.053645 0.184335 11 1 0 -1.137842 3.098708 0.805692 12 1 0 -2.604149 1.272879 0.469955 13 1 0 -0.951241 3.038181 -0.935506 14 1 0 -2.172318 1.213504 -1.163228 15 1 0 -1.339760 -0.790378 -0.901413 16 1 0 0.918859 -1.094035 0.680739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555279 0.000000 3 C 2.575556 1.492414 0.000000 4 C 2.952466 2.516413 1.336328 0.000000 5 C 2.672623 3.065013 2.516929 1.500802 0.000000 6 C 1.539123 2.654739 2.926714 2.563313 1.543859 7 H 1.092383 2.207815 3.300958 3.681090 3.326376 8 H 2.093396 1.108781 2.088339 3.136319 3.684343 9 H 3.541776 2.177747 1.092335 2.111889 3.503793 10 H 4.042764 3.500926 2.113929 1.092053 2.190247 11 H 3.425510 3.893081 3.285529 2.159572 1.104377 12 H 2.202396 3.520410 3.867438 3.411679 2.190742 13 H 3.405071 3.804074 3.180357 2.108205 1.121099 14 H 2.165350 3.304964 3.621865 3.244359 2.164322 15 H 1.102152 2.093161 3.242992 3.701762 3.383383 16 H 2.264313 1.083208 2.153835 3.315117 3.981193 6 7 8 9 10 6 C 0.000000 7 H 2.143062 0.000000 8 H 3.191356 2.892731 0.000000 9 H 4.018249 4.196737 2.529303 0.000000 10 H 3.533713 4.732302 4.060196 2.448342 0.000000 11 H 2.225403 3.814359 4.656731 4.188637 2.502216 12 H 1.118760 2.289021 4.154383 4.950940 4.287504 13 H 2.154463 4.193641 4.171870 4.072278 2.501529 14 H 1.120186 2.878647 3.507851 4.674457 4.142354 15 H 2.122867 1.800171 2.039369 4.120041 4.779934 16 H 3.547794 2.474076 1.695324 2.449237 4.193346 11 12 13 14 15 11 H 0.000000 12 H 2.365677 0.000000 13 H 1.752214 2.797091 0.000000 14 H 2.915610 1.690352 2.207336 0.000000 15 H 4.252054 2.781431 3.848373 2.185691 0.000000 16 H 4.671694 4.249506 4.815053 4.275551 2.774307 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 0.735363 1.273096 -0.091969 2 6 0 1.535278 -0.057960 -0.006431 3 6 0 0.708050 -1.299824 0.021268 4 6 0 -0.626470 -1.345821 -0.030804 5 6 0 -1.528374 -0.146248 -0.029743 6 6 0 -0.796089 1.210653 0.048225 7 1 0 0.965655 1.826979 -1.004920 8 1 0 2.007147 0.014198 0.994332 9 1 0 1.293578 -2.221491 0.050994 10 1 0 -1.150060 -2.303060 -0.076907 11 1 0 -2.261841 -0.200262 -0.853609 12 1 0 -1.290221 1.945606 -0.635368 13 1 0 -2.156422 -0.229437 0.895188 14 1 0 -1.074258 1.690271 1.021573 15 1 0 1.094906 1.826748 0.790604 16 1 0 2.404960 -0.152927 -0.645161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6210598 4.3905045 2.3836341 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 145.1820630018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.003077 0.000423 0.012806 Ang= -1.51 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) = 0.110939334207E-01 A.U. after 13 cycles NFock= 12 Conv=0.18D-08 -V/T= 1.0005 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 0.011179067 0.010255073 0.002443276 2 6 -0.011168926 0.012573289 -0.022596711 3 6 0.000587236 0.002497778 0.011033367 4 6 -0.003238369 -0.001326060 0.003303120 5 6 0.004575066 -0.007885975 -0.010834271 6 6 -0.010843355 0.009418473 -0.003482564 7 1 0.001577817 -0.004568619 0.003811076 8 1 0.006636496 -0.003839861 -0.006975716 9 1 -0.000215858 0.000088167 -0.000158297 10 1 -0.000841980 -0.000403326 -0.001704500 11 1 -0.000311650 -0.005240042 0.003192968 12 1 0.009025035 -0.002249029 0.004661638 13 1 -0.000380559 0.000142115 0.002393166 14 1 0.006406262 -0.000764472 0.000066071 15 1 -0.008577033 -0.007000889 0.000584444 16 1 -0.004409250 -0.001696622 0.014262935 ------------------------------------------------------------------- Cartesian Forces: Max 0.022596711 RMS 0.006909105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009634917 RMS 0.003631211 Search for a local minimum. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 16 19 18 DE= 2.52D-03 DEPred=-5.05D-03 R=-4.99D-01 Trust test=-4.99D-01 RLast= 1.11D+00 DXMaxT set to 1.78D-01 ITU= -1 0 -1 0 -1 0 0 1 0 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63369. Iteration 1 RMS(Cart)= 0.06185412 RMS(Int)= 0.00463167 Iteration 2 RMS(Cart)= 0.00436074 RMS(Int)= 0.00071232 Iteration 3 RMS(Cart)= 0.00001332 RMS(Int)= 0.00071219 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93905 -0.00704 -0.01415 0.00000 -0.01430 2.92475 R2 2.90852 -0.00372 -0.00771 0.00000 -0.00756 2.90096 R3 2.06430 0.00436 0.03252 0.00000 0.03252 2.09683 R4 2.08276 0.00521 -0.00095 0.00000 -0.00095 2.08181 R5 2.82025 -0.00096 -0.00012 0.00000 -0.00040 2.81986 R6 2.09529 0.00905 0.00633 0.00000 0.00633 2.10162 R7 2.04697 0.00809 0.02550 0.00000 0.02550 2.07246 R8 2.52529 -0.00559 -0.01914 0.00000 -0.01927 2.50602 R9 2.06421 -0.00023 -0.00174 0.00000 -0.00174 2.06248 R10 2.83610 -0.00630 -0.00382 0.00000 -0.00371 2.83240 R11 2.06368 -0.00096 -0.00209 0.00000 -0.00209 2.06159 R12 2.91747 -0.00912 -0.01050 0.00000 -0.01023 2.90724 R13 2.08697 -0.00074 0.01852 0.00000 0.01852 2.10549 R14 2.11857 -0.00186 -0.01174 0.00000 -0.01174 2.10683 R15 2.11415 -0.00503 0.01346 0.00000 0.01346 2.12761 R16 2.11685 -0.00289 0.00214 0.00000 0.00214 2.11898 A1 2.06239 -0.00329 0.00333 0.00000 0.00342 2.06581 A2 1.95140 -0.00315 -0.02385 0.00000 -0.02403 1.92737 A3 1.79066 0.00528 0.03574 0.00000 0.03656 1.82721 A4 1.88227 0.00427 0.01113 0.00000 0.01123 1.89350 A5 1.84630 -0.00003 0.03727 0.00000 0.03777 1.88407 A6 1.92385 -0.00322 -0.07016 0.00000 -0.07041 1.85344 A7 2.01317 0.00459 0.00978 0.00000 0.01154 2.02472 A8 1.78526 0.00554 0.07160 0.00000 0.07370 1.85897 A9 2.04377 -0.00963 -0.05557 0.00000 -0.05452 1.98925 A10 1.84761 -0.00115 0.07123 0.00000 0.07365 1.92126 A11 1.96386 -0.00024 -0.05366 0.00000 -0.05246 1.91140 A12 1.76832 0.00238 -0.03227 0.00000 -0.03410 1.73422 A13 2.19131 -0.00343 -0.00765 0.00000 -0.00837 2.18294 A14 1.98832 0.00186 0.00286 0.00000 0.00322 1.99153 A15 2.10288 0.00158 0.00500 0.00000 0.00537 2.10824 A16 2.18047 -0.00188 -0.00408 0.00000 -0.00429 2.17617 A17 2.10670 0.00146 0.00267 0.00000 0.00297 2.10967 A18 1.99601 0.00041 0.00026 0.00000 0.00056 1.99658 A19 2.00148 0.00495 0.01301 0.00000 0.01518 2.01666 A20 1.93853 -0.00270 -0.05824 0.00000 -0.05797 1.88055 A21 1.85243 0.00094 0.08534 0.00000 0.08668 1.93912 A22 1.97760 -0.00499 -0.04386 0.00000 -0.04338 1.93423 A23 1.86426 0.00025 0.03715 0.00000 0.03937 1.90363 A24 1.81293 0.00185 -0.03734 0.00000 -0.03860 1.77433 A25 2.09788 -0.00079 -0.00675 0.00000 -0.00652 2.09136 A26 1.93603 -0.00125 0.00656 0.00000 0.00637 1.94240 A27 1.88479 -0.00082 -0.00166 0.00000 -0.00152 1.88327 A28 1.91455 -0.00087 -0.00543 0.00000 -0.00536 1.90920 A29 1.87801 0.00099 0.02973 0.00000 0.02948 1.90750 A30 1.71124 0.00379 -0.02510 0.00000 -0.02513 1.68611 D1 0.13889 0.00348 -0.05640 0.00000 -0.05634 0.08255 D2 -1.85729 -0.00066 -0.20589 0.00000 -0.20505 -2.06234 D3 2.51129 -0.00295 -0.18392 0.00000 -0.18438 2.32691 D4 -2.06130 0.00325 -0.05270 0.00000 -0.05265 -2.11395 D5 2.22571 -0.00088 -0.20219 0.00000 -0.20136 2.02435 D6 0.31111 -0.00318 -0.18023 0.00000 -0.18070 0.13041 D7 2.16066 0.00548 0.02058 0.00000 0.02044 2.18109 D8 0.16448 0.00134 -0.12891 0.00000 -0.12827 0.03621 D9 -1.75013 -0.00095 -0.10695 0.00000 -0.10760 -1.85773 D10 -0.22400 0.00063 0.10654 0.00000 0.10675 -0.11725 D11 -2.48935 0.00408 0.11435 0.00000 0.11444 -2.37491 D12 1.93743 0.00065 0.14138 0.00000 0.14151 2.07894 D13 2.00926 -0.00253 0.08614 0.00000 0.08627 2.09553 D14 -0.25609 0.00091 0.09395 0.00000 0.09396 -0.16213 D15 -2.11250 -0.00252 0.12098 0.00000 0.12103 -1.99147 D16 -2.21555 -0.00419 0.02900 0.00000 0.02932 -2.18623 D17 1.80229 -0.00074 0.03681 0.00000 0.03700 1.83929 D18 -0.05412 -0.00417 0.06384 0.00000 0.06408 0.00995 D19 0.00911 -0.00528 0.02145 0.00000 0.02166 0.03077 D20 3.11104 -0.00497 0.02845 0.00000 0.02863 3.13967 D21 1.96905 0.00302 0.17445 0.00000 0.17357 2.14262 D22 -1.21221 0.00334 0.18146 0.00000 0.18054 -1.03167 D23 -2.39786 0.00508 0.14618 0.00000 0.14680 -2.25106 D24 0.70407 0.00539 0.15319 0.00000 0.15377 0.85784 D25 -0.07883 0.00260 -0.03469 0.00000 -0.03485 -0.11367 D26 3.06489 0.00137 0.00732 0.00000 0.00726 3.07215 D27 3.10484 0.00227 -0.04208 0.00000 -0.04219 3.06266 D28 -0.03463 0.00105 -0.00006 0.00000 -0.00008 -0.03470 D29 -0.00724 0.00165 0.07930 0.00000 0.07880 0.07156 D30 2.26281 -0.00349 -0.01753 0.00000 -0.01800 2.24481 D31 -2.06091 -0.00210 -0.04925 0.00000 -0.04802 -2.10893 D32 3.13235 0.00281 0.03974 0.00000 0.03912 -3.11172 D33 -0.88079 -0.00234 -0.05709 0.00000 -0.05768 -0.93847 D34 1.07868 -0.00094 -0.08881 0.00000 -0.08770 0.99098 D35 0.15782 -0.00262 -0.11292 0.00000 -0.11256 0.04527 D36 2.43263 -0.00620 -0.11524 0.00000 -0.11490 2.31772 D37 -2.00684 -0.00178 -0.13302 0.00000 -0.13265 -2.13949 D38 -2.09289 0.00135 -0.00716 0.00000 -0.00694 -2.09983 D39 0.18191 -0.00222 -0.00948 0.00000 -0.00929 0.17263 D40 2.02564 0.00220 -0.02726 0.00000 -0.02703 1.99860 D41 2.20477 0.00157 0.03939 0.00000 0.03921 2.24398 D42 -1.80361 -0.00201 0.03708 0.00000 0.03686 -1.76675 D43 0.04011 0.00241 0.01930 0.00000 0.01911 0.05922 Item Value Threshold Converged? Maximum Force 0.009635 0.000450 NO RMS Force 0.003631 0.000300 NO Maximum Displacement 0.231055 0.001800 NO RMS Displacement 0.061907 0.001200 NO Predicted change in Energy=-1.329900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058363 -0.221293 -0.057588 2 6 0 0.484345 -0.335102 -0.007469 3 6 0 1.234117 0.953917 0.046800 4 6 0 0.678668 2.157409 0.088036 5 6 0 -0.789437 2.424525 -0.052817 6 6 0 -1.683510 1.177082 -0.159285 7 1 0 -1.513882 -0.748421 0.806030 8 1 0 0.787791 -0.915791 -0.906111 9 1 0 2.318703 0.837561 0.083143 10 1 0 1.291862 3.053767 0.191480 11 1 0 -1.102089 3.063916 0.804401 12 1 0 -2.560088 1.284787 0.539017 13 1 0 -0.994145 3.094501 -0.920113 14 1 0 -2.271739 1.223188 -1.112813 15 1 0 -1.351508 -0.790256 -0.954236 16 1 0 0.856366 -1.008506 0.774117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547713 0.000000 3 C 2.578272 1.492204 0.000000 4 C 2.949019 2.501898 1.326129 0.000000 5 C 2.659455 3.039756 2.503474 1.498841 0.000000 6 C 1.535123 2.647516 2.933397 2.569454 1.538446 7 H 1.109593 2.196708 3.320525 3.710342 3.366010 8 H 2.147232 1.112131 2.145473 3.231841 3.791236 9 H 3.541971 2.179040 1.091415 2.105170 3.492489 10 H 4.038764 3.489426 2.105620 1.090947 2.188020 11 H 3.396695 3.837867 3.237887 2.122741 1.114179 12 H 2.208934 3.491598 3.840279 3.384434 2.187345 13 H 3.426742 3.844610 3.237618 2.166289 1.114888 14 H 2.161552 3.353513 3.702463 3.319595 2.182664 15 H 1.101649 2.115157 3.275618 3.727825 3.385749 16 H 2.231060 1.096700 2.126685 3.244272 3.895920 6 7 8 9 10 6 C 0.000000 7 H 2.160594 0.000000 8 H 3.323431 2.873523 0.000000 9 H 4.023898 4.210298 2.529142 0.000000 10 H 3.535226 4.765134 4.149239 2.444935 0.000000 11 H 2.197017 3.834512 4.726051 4.144718 2.471190 12 H 1.125884 2.302124 4.259017 4.920410 4.252951 13 H 2.174990 4.244731 4.388386 4.132223 2.542268 14 H 1.121318 2.853690 3.738807 4.759325 4.213247 15 H 2.147694 1.768234 2.143519 4.146854 4.803809 16 H 3.478362 2.384688 1.684180 2.454350 4.126885 11 12 13 14 15 11 H 0.000000 12 H 2.315489 0.000000 13 H 1.728160 2.802910 0.000000 14 H 2.903802 1.677939 2.274025 0.000000 15 H 4.243778 2.827768 3.901308 2.219443 0.000000 16 H 4.518969 4.121483 4.809310 4.280888 2.812392 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 0.707903 1.283995 -0.055816 2 6 0 1.522662 -0.030609 0.002472 3 6 0 0.727246 -1.292944 0.024770 4 6 0 -0.595790 -1.361123 -0.034757 5 6 0 -1.513574 -0.176819 0.005490 6 6 0 -0.822618 1.197586 0.025669 7 1 0 0.979763 1.868440 -0.958985 8 1 0 2.162129 0.033849 0.910085 9 1 0 1.332298 -2.200446 0.064000 10 1 0 -1.105329 -2.324786 -0.078216 11 1 0 -2.210062 -0.257304 -0.860432 12 1 0 -1.311090 1.872652 -0.731494 13 1 0 -2.217282 -0.243438 0.867657 14 1 0 -1.151937 1.764458 0.935373 15 1 0 1.061286 1.870223 0.807368 16 1 0 2.305245 -0.104162 -0.762318 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6028651 4.4254154 2.3840679 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 145.1396798446 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001089 0.000195 0.003746 Ang= -0.45 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.001990 -0.000243 -0.009059 Ang= 1.06 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) = 0.739827979129E-02 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0004 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 0.006818969 0.003009303 0.005892483 2 6 -0.004784601 0.001204531 -0.009972390 3 6 0.004201028 -0.010485637 0.003390832 4 6 -0.008375225 0.010963255 -0.006766417 5 6 -0.001412907 -0.002069760 0.005046932 6 6 -0.015341561 0.005850811 -0.004132616 7 1 0.003564799 0.001180947 -0.000250450 8 1 0.002352451 0.003358874 -0.004653927 9 1 0.000406865 -0.000479619 0.000991975 10 1 -0.000591091 0.000661483 -0.000576310 11 1 -0.001338647 -0.004090815 0.001700711 12 1 0.011832908 -0.003122257 0.003028499 13 1 0.004537344 -0.003919929 -0.000865644 14 1 0.008360241 0.000624625 -0.001073974 15 1 -0.005456366 -0.002624529 -0.002318936 16 1 -0.004774206 -0.000061282 0.010559232 ------------------------------------------------------------------- Cartesian Forces: Max 0.015341561 RMS 0.005453740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009016495 RMS 0.002923183 Search for a local minimum. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 18 20 ITU= 0 -1 0 -1 0 -1 0 0 1 0 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.05465 -0.00054 0.00120 0.00435 0.00695 Eigenvalues --- 0.01016 0.01479 0.01990 0.02716 0.03824 Eigenvalues --- 0.04026 0.05546 0.05899 0.06863 0.08097 Eigenvalues --- 0.08712 0.09404 0.09876 0.10572 0.10922 Eigenvalues --- 0.11576 0.13408 0.13797 0.14561 0.15646 Eigenvalues --- 0.18699 0.19803 0.23885 0.26521 0.27010 Eigenvalues --- 0.28459 0.34724 0.45035 0.47695 0.53517 Eigenvalues --- 0.55322 0.60347 0.62853 0.65845 0.76122 Eigenvalues --- 0.91104 1.79995 RFO step: Lambda=-5.94460601D-02 EMin=-5.46476049D-02 I= 1 Eig= -5.46D-02 Dot1= -7.44D-03 I= 1 Stepn= -4.46D-01 RXN= 4.46D-01 EDone=F I= 2 Eig= -5.44D-04 Dot1= -7.89D-04 I= 2 Stepn= -2.23D-01 RXN= 4.99D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 8.23D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 4.99D-01 in eigenvector direction(s). Step.Grad= -5.27D-04. Quartic linear search produced a step of 0.00049. Maximum step size ( 0.178) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.03727078 RMS(Int)= 0.00230922 Iteration 2 RMS(Cart)= 0.00198979 RMS(Int)= 0.00088071 Iteration 3 RMS(Cart)= 0.00000524 RMS(Int)= 0.00088068 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92475 -0.00653 0.00000 -0.02809 -0.02778 2.89697 R2 2.90096 -0.00363 0.00000 0.00909 0.00923 2.91020 R3 2.09683 -0.00222 -0.00001 -0.05007 -0.05008 2.04675 R4 2.08181 0.00469 0.00000 0.00145 0.00145 2.08327 R5 2.81986 -0.00180 0.00000 -0.00682 -0.00666 2.81319 R6 2.10162 0.00265 0.00000 -0.05698 -0.05698 2.04464 R7 2.07246 0.00594 -0.00001 0.08961 0.08960 2.16206 R8 2.50602 0.00902 0.00001 0.08832 0.08820 2.59422 R9 2.06248 0.00049 0.00000 -0.00110 -0.00110 2.06137 R10 2.83240 -0.00613 0.00000 -0.01019 -0.01050 2.82190 R11 2.06159 0.00016 0.00000 0.00175 0.00175 2.06334 R12 2.90724 -0.00739 0.00000 -0.00900 -0.00918 2.89806 R13 2.10549 -0.00066 -0.00001 0.00264 0.00263 2.10813 R14 2.10683 -0.00252 0.00000 0.02258 0.02258 2.12942 R15 2.12761 -0.00763 0.00000 -0.01925 -0.01925 2.10836 R16 2.11898 -0.00345 0.00000 -0.03191 -0.03191 2.08707 A1 2.06581 -0.00044 0.00000 0.01279 0.01327 2.07907 A2 1.92737 -0.00204 0.00001 -0.01091 -0.01146 1.91590 A3 1.82721 0.00302 -0.00001 -0.01202 -0.01178 1.81543 A4 1.89350 0.00151 0.00000 -0.00657 -0.00630 1.88719 A5 1.88407 -0.00166 -0.00001 -0.03257 -0.03308 1.85100 A6 1.85344 -0.00039 0.00002 0.05476 0.05493 1.90836 A7 2.02472 0.00242 0.00000 0.01782 0.01581 2.04053 A8 1.85897 0.00237 -0.00002 0.06675 0.06684 1.92581 A9 1.98925 -0.00666 0.00002 -0.07842 -0.07919 1.91007 A10 1.92126 -0.00355 -0.00002 -0.00532 -0.00695 1.91432 A11 1.91140 0.00145 0.00002 -0.03576 -0.03858 1.87282 A12 1.73422 0.00417 0.00001 0.04539 0.04751 1.78173 A13 2.18294 -0.00336 0.00000 -0.02531 -0.02546 2.15748 A14 1.99153 0.00132 0.00000 0.01743 0.01746 2.00899 A15 2.10824 0.00204 0.00000 0.00824 0.00829 2.11653 A16 2.17617 -0.00223 0.00000 -0.00887 -0.01013 2.16604 A17 2.10967 0.00205 0.00000 0.00149 0.00112 2.11080 A18 1.99658 0.00025 0.00000 0.00982 0.00949 2.00607 A19 2.01666 0.00266 0.00000 0.02232 0.02021 2.03687 A20 1.88055 0.00015 0.00002 0.05068 0.05116 1.93172 A21 1.93912 -0.00271 -0.00002 -0.10217 -0.10208 1.83703 A22 1.93423 -0.00298 0.00001 -0.01035 -0.01105 1.92318 A23 1.90363 -0.00013 -0.00001 -0.01090 -0.01261 1.89102 A24 1.77433 0.00297 0.00001 0.05431 0.05576 1.83009 A25 2.09136 0.00111 0.00000 -0.01768 -0.01904 2.07232 A26 1.94240 -0.00229 0.00000 -0.03784 -0.04000 1.90240 A27 1.88327 -0.00060 0.00000 -0.01390 -0.01327 1.87000 A28 1.90920 -0.00096 0.00000 -0.03047 -0.03242 1.87677 A29 1.90750 -0.00128 -0.00001 0.02045 0.02014 1.92764 A30 1.68611 0.00478 0.00001 0.10812 0.10869 1.79479 D1 0.08255 0.00044 0.00002 0.05131 0.05207 0.13461 D2 -2.06234 0.00160 0.00006 -0.00528 -0.00617 -2.06851 D3 2.32691 -0.00163 0.00005 -0.06092 -0.05948 2.26742 D4 -2.11395 0.00058 0.00001 0.05995 0.06056 -2.05339 D5 2.02435 0.00174 0.00006 0.00337 0.00233 2.02667 D6 0.13041 -0.00149 0.00005 -0.05227 -0.05099 0.07942 D7 2.18109 0.00037 -0.00001 0.00772 0.00835 2.18944 D8 0.03621 0.00153 0.00004 -0.04886 -0.04988 -0.01367 D9 -1.85773 -0.00170 0.00003 -0.10451 -0.10320 -1.96093 D10 -0.11725 0.00006 -0.00003 -0.07603 -0.07482 -0.19206 D11 -2.37491 0.00285 -0.00003 0.02733 0.02717 -2.34775 D12 2.07894 -0.00139 -0.00004 -0.07463 -0.07407 2.00487 D13 2.09553 -0.00176 -0.00002 -0.08689 -0.08590 2.00963 D14 -0.16213 0.00103 -0.00003 0.01647 0.01608 -0.14605 D15 -1.99147 -0.00322 -0.00003 -0.08548 -0.08515 -2.07662 D16 -2.18623 -0.00231 -0.00001 -0.04293 -0.04208 -2.22831 D17 1.83929 0.00048 -0.00001 0.06043 0.05991 1.89919 D18 0.00995 -0.00376 -0.00002 -0.04153 -0.04133 -0.03137 D19 0.03077 -0.00194 -0.00001 -0.06225 -0.06209 -0.03132 D20 3.13967 -0.00208 -0.00001 -0.04913 -0.04940 3.09027 D21 2.14262 0.00014 -0.00005 0.03483 0.03486 2.17748 D22 -1.03167 0.00001 -0.00005 0.04794 0.04755 -0.98412 D23 -2.25106 0.00401 -0.00004 0.06752 0.06769 -2.18336 D24 0.85784 0.00388 -0.00004 0.08064 0.08038 0.93822 D25 -0.11367 0.00270 0.00001 0.09868 0.09767 -0.01600 D26 3.07215 0.00047 0.00000 0.02746 0.02671 3.09886 D27 3.06266 0.00287 0.00001 0.08464 0.08413 -3.13640 D28 -0.03470 0.00064 0.00000 0.01342 0.01317 -0.02154 D29 0.07156 -0.00160 -0.00002 -0.11226 -0.11292 -0.04136 D30 2.24481 -0.00351 0.00000 -0.06938 -0.06835 2.17646 D31 -2.10893 -0.00125 0.00001 -0.02819 -0.02962 -2.13855 D32 -3.11172 0.00055 -0.00001 -0.04530 -0.04595 3.12551 D33 -0.93847 -0.00136 0.00002 -0.00241 -0.00138 -0.93985 D34 0.99098 0.00090 0.00003 0.03877 0.03735 1.02833 D35 0.04527 0.00023 0.00003 0.09831 0.09813 0.14340 D36 2.31772 -0.00313 0.00003 -0.00675 -0.00604 2.31169 D37 -2.13949 0.00136 0.00004 0.11341 0.11390 -2.02559 D38 -2.09983 0.00044 0.00000 0.02158 0.02121 -2.07862 D39 0.17263 -0.00292 0.00000 -0.08348 -0.08296 0.08967 D40 1.99860 0.00157 0.00001 0.03667 0.03698 2.03558 D41 2.24398 -0.00148 -0.00001 -0.03171 -0.03241 2.21157 D42 -1.76675 -0.00484 -0.00001 -0.13677 -0.13658 -1.90333 D43 0.05922 -0.00035 -0.00001 -0.01662 -0.01665 0.04258 Item Value Threshold Converged? Maximum Force 0.009016 0.000450 NO RMS Force 0.002923 0.000300 NO Maximum Displacement 0.120157 0.001800 NO RMS Displacement 0.037692 0.001200 NO Predicted change in Energy=-1.367744D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058420 -0.215387 -0.063239 2 6 0 0.469766 -0.336274 -0.050506 3 6 0 1.245401 0.931907 0.028686 4 6 0 0.666603 2.176478 0.053585 5 6 0 -0.805628 2.416751 -0.015046 6 6 0 -1.698902 1.180585 -0.175818 7 1 0 -1.472112 -0.706627 0.808902 8 1 0 0.808086 -0.918066 -0.897700 9 1 0 2.327815 0.809605 0.086451 10 1 0 1.275967 3.077107 0.152198 11 1 0 -1.146084 3.027362 0.854290 12 1 0 -2.524096 1.262877 0.570548 13 1 0 -0.955948 3.082076 -0.911992 14 1 0 -2.236004 1.215513 -1.140220 15 1 0 -1.362132 -0.764175 -0.969836 16 1 0 0.792782 -0.988448 0.832289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533013 0.000000 3 C 2.575330 1.488679 0.000000 4 C 2.951334 2.522599 1.372802 0.000000 5 C 2.644688 3.034309 2.532468 1.493287 0.000000 6 C 1.540010 2.649469 2.961855 2.576828 1.533587 7 H 1.083092 2.155605 3.267783 3.668365 3.298269 8 H 2.161927 1.081979 2.114671 3.240550 3.808432 9 H 3.541130 2.187269 1.090832 2.151522 3.523022 10 H 4.041818 3.513149 2.148970 1.091870 2.190224 11 H 3.371197 3.839749 3.285081 2.156610 1.115573 12 H 2.176042 3.450537 3.822599 3.358940 2.151157 13 H 3.406485 3.802622 3.217769 2.094067 1.126839 14 H 2.143378 3.304045 3.683335 3.282340 2.180588 15 H 1.102418 2.093827 3.266950 3.716260 3.367433 16 H 2.196940 1.144115 2.130354 3.261758 3.855940 6 7 8 9 10 6 C 0.000000 7 H 2.140720 0.000000 8 H 3.348199 2.855959 0.000000 9 H 4.052266 4.154557 2.502594 0.000000 10 H 3.543195 4.722271 4.157235 2.500453 0.000000 11 H 2.185707 3.748471 4.738634 4.192374 2.522249 12 H 1.115698 2.245536 4.244491 4.897024 4.231658 13 H 2.170161 4.193110 4.371859 4.116323 2.472644 14 H 1.104432 2.842047 3.725247 4.743199 4.179691 15 H 2.127432 1.783063 2.176863 4.148281 4.793116 16 H 3.453907 2.282480 1.731488 2.479032 4.150269 11 12 13 14 15 11 H 0.000000 12 H 2.256731 0.000000 13 H 1.777329 2.822499 0.000000 14 H 2.906681 1.735503 2.274795 0.000000 15 H 4.213058 2.798550 3.868071 2.170679 0.000000 16 H 4.459419 4.017294 4.761275 4.233413 2.818085 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 0.657282 1.301577 -0.058269 2 6 0 1.518488 0.035745 0.019968 3 6 0 0.800906 -1.268571 0.019402 4 6 0 -0.566740 -1.383546 -0.010768 5 6 0 -1.504529 -0.221566 -0.026891 6 6 0 -0.873727 1.174241 0.048627 7 1 0 0.887618 1.845937 -0.965852 8 1 0 2.183558 0.085404 0.871963 9 1 0 1.443224 -2.150222 0.025287 10 1 0 -1.046997 -2.363345 -0.049854 11 1 0 -2.195494 -0.285065 -0.900412 12 1 0 -1.346541 1.800096 -0.744804 13 1 0 -2.165408 -0.361413 0.875022 14 1 0 -1.178771 1.685652 0.978776 15 1 0 0.975488 1.895370 0.814359 16 1 0 2.253244 0.020312 -0.856898 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6061950 4.4045338 2.3859023 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 145.1522395045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 -0.001520 -0.001695 -0.018337 Ang= -2.12 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) = 0.732469561837E-02 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 1.0003 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 0.006121111 0.009155474 -0.010534455 2 6 0.006914351 -0.000901328 0.024856856 3 6 -0.019665638 0.043360794 0.001690676 4 6 0.018792335 -0.041370093 0.005323012 5 6 0.002571574 0.004341043 -0.010657172 6 6 -0.003216625 0.001526044 0.006135837 7 1 -0.003446849 -0.006574251 0.007988923 8 1 0.003063612 -0.005440305 -0.013340217 9 1 -0.002524988 0.001600973 -0.000796968 10 1 -0.000990768 -0.002980596 -0.001319443 11 1 0.002945279 -0.003961829 -0.001537062 12 1 0.003030980 -0.002035533 -0.000019840 13 1 -0.002285032 -0.002175497 0.004530261 14 1 0.001837070 0.003174062 -0.003382117 15 1 -0.007287682 -0.006161676 -0.001035884 16 1 -0.005858730 0.008442717 -0.007902408 ------------------------------------------------------------------- Cartesian Forces: Max 0.043360794 RMS 0.011331659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047624548 RMS 0.005973996 Search for a local minimum. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 ITU= 0 0 -1 0 -1 0 -1 0 0 1 0 0 0 0 1 0 0 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00063 0.00118 0.00436 0.00693 0.00937 Eigenvalues --- 0.01479 0.01956 0.02714 0.03320 0.03857 Eigenvalues --- 0.04136 0.05743 0.06561 0.07205 0.08714 Eigenvalues --- 0.09245 0.09693 0.09714 0.10698 0.10998 Eigenvalues --- 0.11614 0.13471 0.14156 0.14540 0.16089 Eigenvalues --- 0.18868 0.20207 0.24460 0.26615 0.27050 Eigenvalues --- 0.28676 0.35425 0.45545 0.52908 0.55195 Eigenvalues --- 0.60342 0.62495 0.63977 0.68507 0.76856 Eigenvalues --- 0.91200 1.81739 RFO step: Lambda=-4.11302104D-03 EMin=-6.34017133D-04 Quartic linear search produced a step of -0.49815. Maximum step size ( 0.178) exceeded in Quadratic search. -- Step size scaled by 0.621 Iteration 1 RMS(Cart)= 0.03891359 RMS(Int)= 0.00133545 Iteration 2 RMS(Cart)= 0.00148139 RMS(Int)= 0.00074858 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00074858 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89697 0.00232 0.01384 -0.00511 0.00846 2.90544 R2 2.91020 -0.00136 -0.00460 0.01776 0.01260 2.92279 R3 2.04675 0.01073 0.02495 -0.00741 0.01754 2.06428 R4 2.08327 0.00593 -0.00072 -0.01764 -0.01836 2.06490 R5 2.81319 0.00099 0.00332 0.00144 0.00508 2.81827 R6 2.04464 0.01433 0.02838 0.08500 0.11338 2.15803 R7 2.16206 -0.01256 -0.04464 -0.07366 -0.11829 2.04377 R8 2.59422 -0.04762 -0.04394 0.00286 -0.04052 2.55370 R9 2.06137 -0.00273 0.00055 0.00012 0.00067 2.06204 R10 2.82190 -0.00240 0.00523 0.00421 0.00974 2.83164 R11 2.06334 -0.00313 -0.00087 0.00125 0.00038 2.06372 R12 2.89806 -0.00273 0.00457 0.00623 0.01054 2.90860 R13 2.10813 -0.00427 -0.00131 0.00535 0.00404 2.11217 R14 2.12942 -0.00459 -0.01125 0.00649 -0.00476 2.12465 R15 2.10836 -0.00241 0.00959 -0.01189 -0.00230 2.10606 R16 2.08707 0.00216 0.01590 0.00015 0.01604 2.10312 A1 2.07907 -0.00773 -0.00661 0.00450 -0.00628 2.07279 A2 1.91590 0.00061 0.00571 -0.04707 -0.04163 1.87427 A3 1.81543 0.00562 0.00587 0.02910 0.03402 1.84946 A4 1.88719 0.00345 0.00314 -0.04523 -0.04312 1.84408 A5 1.85100 0.00141 0.01648 0.04260 0.05939 1.91038 A6 1.90836 -0.00336 -0.02736 0.02726 0.00091 1.90927 A7 2.04053 0.00074 -0.00788 0.01631 0.00783 2.04836 A8 1.92581 -0.00099 -0.03330 0.01210 -0.02126 1.90455 A9 1.91007 -0.00183 0.03945 -0.02338 0.01642 1.92649 A10 1.91432 -0.00034 0.00346 -0.03488 -0.03063 1.88368 A11 1.87282 0.00052 0.01922 0.00153 0.02223 1.89504 A12 1.78173 0.00211 -0.02367 0.02994 0.00550 1.78723 A13 2.15748 0.00478 0.01268 -0.00666 0.00573 2.16321 A14 2.00899 -0.00107 -0.00870 0.00428 -0.00424 2.00475 A15 2.11653 -0.00371 -0.00413 0.00244 -0.00153 2.11501 A16 2.16604 0.00390 0.00505 -0.00320 0.00184 2.16788 A17 2.11080 -0.00280 -0.00056 0.00320 0.00313 2.11393 A18 2.00607 -0.00108 -0.00473 -0.00062 -0.00488 2.00119 A19 2.03687 0.00116 -0.01007 0.01577 0.00478 2.04165 A20 1.93172 -0.00258 -0.02549 -0.00946 -0.03495 1.89677 A21 1.83703 0.00274 0.05085 -0.01554 0.03605 1.87308 A22 1.92318 -0.00020 0.00551 -0.01555 -0.00955 1.91362 A23 1.89102 -0.00140 0.00628 -0.01289 -0.00570 1.88532 A24 1.83009 0.00038 -0.02778 0.04120 0.01285 1.84294 A25 2.07232 -0.00263 0.00949 -0.00714 0.00002 2.07234 A26 1.90240 -0.00107 0.01992 -0.00524 0.01569 1.91809 A27 1.87000 0.00326 0.00661 -0.01127 -0.00508 1.86492 A28 1.87677 0.00212 0.01615 0.02819 0.04531 1.92208 A29 1.92764 -0.00220 -0.01003 -0.03380 -0.04266 1.88498 A30 1.79479 0.00098 -0.05414 0.03598 -0.01803 1.77677 D1 0.13461 -0.00090 -0.02594 -0.09872 -0.12526 0.00935 D2 -2.06851 -0.00015 0.00307 -0.07449 -0.07083 -2.13934 D3 2.26742 -0.00116 0.02963 -0.10387 -0.07475 2.19267 D4 -2.05339 0.00011 -0.03017 0.00581 -0.02532 -2.07871 D5 2.02667 0.00086 -0.00116 0.03004 0.02911 2.05578 D6 0.07942 -0.00015 0.02540 0.00066 0.02519 0.10461 D7 2.18944 0.00074 -0.00416 -0.01943 -0.02422 2.16523 D8 -0.01367 0.00149 0.02485 0.00480 0.03021 0.01654 D9 -1.96093 0.00048 0.05141 -0.02458 0.02629 -1.93463 D10 -0.19206 0.00234 0.03727 0.13773 0.17384 -0.01822 D11 -2.34775 0.00240 -0.01353 0.10902 0.09530 -2.25245 D12 2.00487 0.00019 0.03690 0.07539 0.11144 2.11631 D13 2.00963 0.00012 0.04279 0.03328 0.07567 2.08530 D14 -0.14605 0.00018 -0.00801 0.00457 -0.00287 -0.14893 D15 -2.07662 -0.00203 0.04242 -0.02906 0.01327 -2.06335 D16 -2.22831 -0.00136 0.02096 0.06468 0.08458 -2.14373 D17 1.89919 -0.00130 -0.02984 0.03597 0.00603 1.90523 D18 -0.03137 -0.00351 0.02059 0.00234 0.02217 -0.00920 D19 -0.03132 -0.00021 0.03093 0.00314 0.03418 0.00286 D20 3.09027 0.00013 0.02461 0.00696 0.03199 3.12226 D21 2.17748 -0.00128 -0.01737 0.00207 -0.01533 2.16214 D22 -0.98412 -0.00094 -0.02368 0.00589 -0.01752 -1.00163 D23 -2.18336 0.00127 -0.03372 0.02136 -0.01267 -2.19604 D24 0.93822 0.00161 -0.04004 0.02518 -0.01485 0.92337 D25 -0.01600 -0.00018 -0.04866 0.05785 0.01003 -0.00597 D26 3.09886 0.00042 -0.01331 0.02806 0.01528 3.11415 D27 -3.13640 -0.00057 -0.04191 0.05379 0.01237 -3.12403 D28 -0.02154 0.00003 -0.00656 0.02400 0.01762 -0.00392 D29 -0.04136 0.00088 0.05625 -0.01879 0.03786 -0.00350 D30 2.17646 -0.00077 0.03405 -0.03588 -0.00238 2.17408 D31 -2.13855 -0.00006 0.01475 -0.00046 0.01463 -2.12392 D32 3.12551 0.00035 0.02289 0.00933 0.03281 -3.12486 D33 -0.93985 -0.00131 0.00069 -0.00776 -0.00743 -0.94728 D34 1.02833 -0.00060 -0.01861 0.02766 0.00958 1.03791 D35 0.14340 -0.00141 -0.04888 -0.07876 -0.12806 0.01534 D36 2.31169 -0.00300 0.00301 -0.06656 -0.06398 2.24771 D37 -2.02559 -0.00181 -0.05674 -0.02600 -0.08353 -2.10912 D38 -2.07862 0.00141 -0.01057 -0.06464 -0.07511 -2.15373 D39 0.08967 -0.00018 0.04133 -0.05244 -0.01103 0.07864 D40 2.03558 0.00101 -0.01842 -0.01188 -0.03058 2.00500 D41 2.21157 0.00184 0.01615 -0.09831 -0.08222 2.12935 D42 -1.90333 0.00025 0.06804 -0.08612 -0.01814 -1.92147 D43 0.04258 0.00144 0.00829 -0.04556 -0.03768 0.00489 Item Value Threshold Converged? Maximum Force 0.047625 0.000450 NO RMS Force 0.005974 0.000300 NO Maximum Displacement 0.115929 0.001800 NO RMS Displacement 0.038863 0.001200 NO Predicted change in Energy=-3.893740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062179 -0.223733 -0.110371 2 6 0 0.468705 -0.331787 -0.017651 3 6 0 1.242482 0.940999 0.056219 4 6 0 0.677911 2.168755 0.049402 5 6 0 -0.797040 2.417308 -0.040419 6 6 0 -1.708998 1.180989 -0.134598 7 1 0 -1.478510 -0.724930 0.766411 8 1 0 0.856503 -0.927547 -0.911406 9 1 0 2.323327 0.816648 0.139880 10 1 0 1.287864 3.070920 0.131132 11 1 0 -1.107355 3.047748 0.828792 12 1 0 -2.515861 1.240334 0.631896 13 1 0 -0.974799 3.050897 -0.952043 14 1 0 -2.289037 1.252813 -1.081694 15 1 0 -1.348146 -0.771711 -1.011447 16 1 0 0.752227 -0.956419 0.818490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537491 0.000000 3 C 2.587627 1.491366 0.000000 4 C 2.962675 2.510174 1.351359 0.000000 5 C 2.655238 3.026574 2.519618 1.498442 0.000000 6 C 1.546676 2.654159 2.967363 2.589763 1.539163 7 H 1.092372 2.135641 3.268560 3.679356 3.314971 8 H 2.195075 1.141979 2.139333 3.246866 3.831563 9 H 3.550587 2.187085 1.091186 2.131612 3.511596 10 H 4.054105 3.503081 2.131722 1.092074 2.191681 11 H 3.403919 3.823832 3.249153 2.137113 1.117711 12 H 2.192635 3.435275 3.813942 3.376603 2.188977 13 H 3.382196 3.794647 3.222514 2.124269 1.124318 14 H 2.151473 3.353846 3.723399 3.304710 2.160175 15 H 1.092701 2.117100 3.283998 3.725137 3.378824 16 H 2.166028 1.081518 2.102761 3.219275 3.810510 6 7 8 9 10 6 C 0.000000 7 H 2.120724 0.000000 8 H 3.410448 2.882431 0.000000 9 H 4.058045 4.150056 2.509779 0.000000 10 H 3.552976 4.739713 4.154600 2.480726 0.000000 11 H 2.185151 3.791404 4.763193 4.149938 2.494863 12 H 1.114479 2.226310 4.295851 4.882554 4.250899 13 H 2.168829 4.178956 4.379879 4.130593 2.508648 14 H 1.112921 2.825581 3.831108 4.791281 4.191740 15 H 2.170740 1.783245 2.212413 4.162709 4.797901 16 H 3.396251 2.243320 1.733277 2.464271 4.120538 11 12 13 14 15 11 H 0.000000 12 H 2.299871 0.000000 13 H 1.785764 2.856899 0.000000 14 H 2.875434 1.728581 2.230950 0.000000 15 H 4.246496 2.848238 3.841256 2.233586 0.000000 16 H 4.414919 3.942200 4.709139 4.211969 2.791837 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 0.641246 1.322557 -0.011329 2 6 0 1.513415 0.056398 -0.004883 3 6 0 0.811474 -1.259431 0.001968 4 6 0 -0.532807 -1.397538 -0.000397 5 6 0 -1.497513 -0.250950 -0.002798 6 6 0 -0.897468 1.166421 0.002295 7 1 0 0.873516 1.874297 -0.925062 8 1 0 2.211102 0.087315 0.898662 9 1 0 1.468891 -2.130220 -0.012739 10 1 0 -0.998700 -2.385038 -0.020765 11 1 0 -2.186040 -0.364329 -0.875927 12 1 0 -1.347889 1.776494 -0.814402 13 1 0 -2.146133 -0.357343 0.909378 14 1 0 -1.267187 1.693166 0.910282 15 1 0 0.955349 1.908314 0.855979 16 1 0 2.207010 0.072607 -0.834548 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5688299 4.4274471 2.3804648 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 145.0937970059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000586 0.000227 -0.008094 Ang= 0.93 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) = 0.567029863848E-02 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 1.0003 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 0.007103476 0.013945066 0.005660029 2 6 0.006635926 0.000498478 -0.020465069 3 6 -0.010919357 0.021617101 0.000714232 4 6 0.005290871 -0.019743129 0.002409715 5 6 0.000612822 0.000831082 -0.002800383 6 6 -0.001305585 -0.000137403 -0.007442071 7 1 -0.004121340 -0.007924195 0.004313980 8 1 -0.005638563 0.008346032 0.007698740 9 1 -0.001512638 0.000507609 -0.000840812 10 1 -0.001163864 -0.001834452 -0.000982766 11 1 0.001108051 -0.003162744 -0.002829808 12 1 0.006957759 -0.000799317 0.001127996 13 1 0.000486256 -0.002344710 0.005111903 14 1 0.001864626 0.000847941 -0.000711065 15 1 -0.006805463 -0.003090122 -0.004181418 16 1 0.001407026 -0.007557238 0.013216797 ------------------------------------------------------------------- Cartesian Forces: Max 0.021617101 RMS 0.007214005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023697828 RMS 0.003953972 Search for a local minimum. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 20 21 22 DE= -1.65D-03 DEPred=-3.89D-03 R= 4.25D-01 Trust test= 4.25D-01 RLast= 4.40D-01 DXMaxT set to 1.78D-01 ITU= 0 0 0 -1 0 -1 0 -1 0 0 1 0 0 0 0 1 0 0 0 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00068 0.00120 0.00418 0.00704 0.01465 Eigenvalues --- 0.01886 0.02051 0.02539 0.03045 0.03910 Eigenvalues --- 0.04332 0.06201 0.06585 0.07155 0.08696 Eigenvalues --- 0.09298 0.09724 0.10586 0.10965 0.11598 Eigenvalues --- 0.13252 0.13803 0.14616 0.15875 0.18063 Eigenvalues --- 0.19784 0.21571 0.24496 0.26694 0.27058 Eigenvalues --- 0.28538 0.35446 0.45576 0.53047 0.55423 Eigenvalues --- 0.59898 0.62537 0.63961 0.68994 0.77607 Eigenvalues --- 0.91060 1.78235 RFO step: Lambda=-2.33816472D-03 EMin=-6.75934228D-04 Quartic linear search produced a step of -0.33311. Iteration 1 RMS(Cart)= 0.05147743 RMS(Int)= 0.00202551 Iteration 2 RMS(Cart)= 0.00262285 RMS(Int)= 0.00084451 Iteration 3 RMS(Cart)= 0.00000450 RMS(Int)= 0.00084450 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90544 0.00001 -0.00282 0.01464 0.01135 2.91679 R2 2.92279 -0.00593 -0.00420 0.00160 -0.00338 2.91941 R3 2.06428 0.00867 -0.00584 0.03001 0.02417 2.08845 R4 2.06490 0.00678 0.00612 -0.01441 -0.00829 2.05661 R5 2.81827 -0.00057 -0.00169 0.00399 0.00262 2.82089 R6 2.15803 -0.01229 -0.03777 -0.00481 -0.04257 2.11545 R7 2.04377 0.01495 0.03940 -0.00683 0.03258 2.07635 R8 2.55370 -0.02370 0.01350 -0.04141 -0.02715 2.52655 R9 2.06204 -0.00162 -0.00022 0.00196 0.00174 2.06378 R10 2.83164 -0.00583 -0.00324 0.00675 0.00405 2.83570 R11 2.06372 -0.00224 -0.00013 -0.00108 -0.00121 2.06251 R12 2.90860 -0.00610 -0.00351 0.00863 0.00488 2.91347 R13 2.11217 -0.00429 -0.00135 -0.00926 -0.01060 2.10156 R14 2.12465 -0.00554 0.00159 -0.01324 -0.01165 2.11300 R15 2.10606 -0.00430 0.00077 0.00675 0.00752 2.11358 R16 2.10312 -0.00031 -0.00534 -0.00009 -0.00544 2.09768 A1 2.07279 -0.00417 0.00209 -0.00861 -0.01089 2.06190 A2 1.87427 0.00054 0.01387 0.02032 0.03486 1.90913 A3 1.84946 0.00467 -0.01133 -0.00264 -0.01447 1.83499 A4 1.84408 0.00357 0.01436 0.04012 0.05508 1.89915 A5 1.91038 -0.00216 -0.01978 -0.04079 -0.05956 1.85082 A6 1.90927 -0.00264 -0.00030 -0.00795 -0.00794 1.90133 A7 2.04836 -0.00095 -0.00261 -0.00902 -0.01437 2.03399 A8 1.90455 -0.00052 0.00708 0.00189 0.00986 1.91441 A9 1.92649 -0.00153 -0.00547 -0.01605 -0.02215 1.90434 A10 1.88368 0.00019 0.01020 0.02919 0.03985 1.92353 A11 1.89504 0.00143 -0.00740 -0.02776 -0.03485 1.86019 A12 1.78723 0.00179 -0.00183 0.02810 0.02640 1.81363 A13 2.16321 0.00227 -0.00191 0.01464 0.01174 2.17495 A14 2.00475 -0.00082 0.00141 -0.01300 -0.01124 1.99351 A15 2.11501 -0.00144 0.00051 -0.00114 -0.00029 2.11472 A16 2.16788 0.00199 -0.00061 0.00606 0.00481 2.17269 A17 2.11393 -0.00103 -0.00104 0.00255 0.00183 2.11576 A18 2.00119 -0.00095 0.00162 -0.00861 -0.00667 1.99452 A19 2.04165 0.00002 -0.00159 -0.01241 -0.01588 2.02576 A20 1.89677 -0.00039 0.01164 0.00106 0.01350 1.91026 A21 1.87308 0.00066 -0.01201 -0.00414 -0.01617 1.85691 A22 1.91362 -0.00046 0.00318 0.01370 0.01731 1.93093 A23 1.88532 0.00025 0.00190 -0.01574 -0.01339 1.87192 A24 1.84294 -0.00006 -0.00428 0.02050 0.01603 1.85897 A25 2.07234 0.00083 -0.00001 0.00739 0.00349 2.07583 A26 1.91809 -0.00134 -0.00523 -0.01046 -0.01517 1.90293 A27 1.86492 0.00065 0.00169 0.00754 0.01002 1.87495 A28 1.92208 -0.00142 -0.01509 -0.03335 -0.04769 1.87440 A29 1.88498 -0.00048 0.01421 0.01650 0.03180 1.91678 A30 1.77677 0.00210 0.00600 0.01665 0.02257 1.79934 D1 0.00935 0.00114 0.04173 0.13445 0.17507 0.18442 D2 -2.13934 0.00205 0.02360 0.10012 0.12335 -2.01599 D3 2.19267 0.00099 0.02490 0.07411 0.09847 2.29114 D4 -2.07871 -0.00122 0.00843 0.07066 0.07867 -2.00005 D5 2.05578 -0.00031 -0.00970 0.03633 0.02695 2.08273 D6 0.10461 -0.00136 -0.00839 0.01031 0.00206 0.10668 D7 2.16523 -0.00075 0.00807 0.07139 0.07856 2.24378 D8 0.01654 0.00016 -0.01006 0.03706 0.02684 0.04338 D9 -1.93463 -0.00089 -0.00876 0.01104 0.00195 -1.93268 D10 -0.01822 -0.00107 -0.05791 -0.15360 -0.21165 -0.22987 D11 -2.25245 0.00156 -0.03174 -0.10171 -0.13302 -2.38547 D12 2.11631 -0.00058 -0.03712 -0.11994 -0.15706 1.95924 D13 2.08530 -0.00020 -0.02521 -0.10032 -0.12583 1.95947 D14 -0.14893 0.00242 0.00096 -0.04843 -0.04720 -0.19613 D15 -2.06335 0.00028 -0.00442 -0.06666 -0.07125 -2.13460 D16 -2.14373 -0.00244 -0.02817 -0.10821 -0.13711 -2.28084 D17 1.90523 0.00019 -0.00201 -0.05632 -0.05848 1.84675 D18 -0.00920 -0.00195 -0.00739 -0.07455 -0.08252 -0.09172 D19 0.00286 -0.00044 -0.01138 -0.07399 -0.08558 -0.08272 D20 3.12226 -0.00006 -0.01066 -0.04888 -0.05935 3.06292 D21 2.16214 -0.00168 0.00511 -0.05361 -0.04903 2.11311 D22 -1.00163 -0.00130 0.00583 -0.02850 -0.02280 -1.02443 D23 -2.19604 0.00115 0.00422 -0.02023 -0.01672 -2.21276 D24 0.92337 0.00153 0.00495 0.00488 0.00951 0.93288 D25 -0.00597 -0.00040 -0.00334 0.02922 0.02619 0.02022 D26 3.11415 0.00008 -0.00509 0.02906 0.02453 3.13867 D27 -3.12403 -0.00081 -0.00412 0.00271 -0.00165 -3.12568 D28 -0.00392 -0.00033 -0.00587 0.00256 -0.00331 -0.00723 D29 -0.00350 0.00045 -0.01261 -0.04513 -0.05697 -0.06048 D30 2.17408 -0.00050 0.00079 -0.03510 -0.03419 2.13990 D31 -2.12392 -0.00042 -0.00487 -0.01283 -0.01726 -2.14118 D32 -3.12486 0.00000 -0.01093 -0.04509 -0.05550 3.10283 D33 -0.94728 -0.00095 0.00247 -0.03506 -0.03271 -0.97999 D34 1.03791 -0.00087 -0.00319 -0.01279 -0.01578 1.02212 D35 0.01534 0.00035 0.04266 0.10701 0.14965 0.16499 D36 2.24771 -0.00224 0.02131 0.06575 0.08685 2.33455 D37 -2.10912 -0.00072 0.02782 0.07756 0.10524 -2.00388 D38 -2.15373 0.00125 0.02502 0.10344 0.12881 -2.02492 D39 0.07864 -0.00133 0.00367 0.06218 0.06601 0.14465 D40 2.00500 0.00019 0.01019 0.07399 0.08440 2.08940 D41 2.12935 0.00143 0.02739 0.08058 0.10815 2.23750 D42 -1.92147 -0.00116 0.00604 0.03932 0.04534 -1.87612 D43 0.00489 0.00036 0.01255 0.05113 0.06374 0.06863 Item Value Threshold Converged? Maximum Force 0.023698 0.000450 NO RMS Force 0.003954 0.000300 NO Maximum Displacement 0.174088 0.001800 NO RMS Displacement 0.052006 0.001200 NO Predicted change in Energy=-1.898003D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.065456 -0.224971 -0.051991 2 6 0 0.474265 -0.332786 -0.056350 3 6 0 1.232886 0.948265 0.051855 4 6 0 0.674741 2.163158 0.059459 5 6 0 -0.801777 2.420315 -0.014850 6 6 0 -1.697965 1.177872 -0.188493 7 1 0 -1.464481 -0.708827 0.857976 8 1 0 0.809637 -0.905906 -0.957587 9 1 0 2.315455 0.823208 0.123263 10 1 0 1.283628 3.065014 0.143934 11 1 0 -1.119668 3.012055 0.871465 12 1 0 -2.541833 1.269862 0.539772 13 1 0 -0.963794 3.073510 -0.907797 14 1 0 -2.209735 1.217456 -1.172729 15 1 0 -1.392263 -0.788405 -0.923865 16 1 0 0.793452 -0.958536 0.788530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543497 0.000000 3 C 2.582565 1.492750 0.000000 4 C 2.957002 2.506658 1.336992 0.000000 5 C 2.658655 3.034728 2.512217 1.500585 0.000000 6 C 1.544885 2.649176 2.949640 2.581085 1.541743 7 H 1.105159 2.176267 3.266737 3.669086 3.315499 8 H 2.190833 1.119450 2.153151 3.236005 3.814335 9 H 3.544002 2.181413 1.092105 2.119311 3.505276 10 H 4.047293 3.498604 2.119359 1.091432 2.188553 11 H 3.366608 3.819611 3.235043 2.144734 1.112100 12 H 2.182750 3.467086 3.819684 3.372688 2.158458 13 H 3.409211 3.794184 3.203592 2.109294 1.118154 14 H 2.155464 3.294451 3.663837 3.276101 2.184010 15 H 1.088313 2.108103 3.295369 3.735124 3.386867 16 H 2.167978 1.098757 2.090857 3.207898 3.821886 6 7 8 9 10 6 C 0.000000 7 H 2.170079 0.000000 8 H 3.349881 2.916629 0.000000 9 H 4.041103 4.144255 2.534868 0.000000 10 H 3.544250 4.722693 4.148038 2.467952 0.000000 11 H 2.195943 3.736849 4.734772 4.141367 2.511561 12 H 1.118456 2.275335 4.267130 4.895530 4.244220 13 H 2.156352 4.204131 4.356982 4.108578 2.481353 14 H 1.110043 2.896503 3.697507 4.723597 4.165412 15 H 2.121431 1.785079 2.205291 4.176236 4.811385 16 H 3.424321 2.272760 1.746985 2.435916 4.104233 11 12 13 14 15 11 H 0.000000 12 H 2.273281 0.000000 13 H 1.787134 2.799788 0.000000 14 H 2.930454 1.745192 2.251110 0.000000 15 H 4.212008 2.774925 3.885645 2.180292 0.000000 16 H 4.408231 4.018925 4.714110 4.195308 2.781832 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 0.714403 1.283520 -0.072564 2 6 0 1.517461 -0.030548 0.030906 3 6 0 0.729017 -1.297830 0.005284 4 6 0 -0.606393 -1.361340 -0.008732 5 6 0 -1.513701 -0.166243 -0.025803 6 6 0 -0.823275 1.209778 0.056965 7 1 0 0.968240 1.795007 -1.018780 8 1 0 2.173257 -0.001351 0.937685 9 1 0 1.337992 -2.204380 0.002510 10 1 0 -1.127017 -2.320360 -0.030100 11 1 0 -2.178125 -0.218418 -0.916074 12 1 0 -1.286734 1.863875 -0.722976 13 1 0 -2.175543 -0.259661 0.870582 14 1 0 -1.101523 1.714085 1.005884 15 1 0 1.057636 1.892748 0.761378 16 1 0 2.226739 -0.085560 -0.806449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5823797 4.4337708 2.3909862 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 145.2129248955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999598 0.000317 -0.000254 0.028333 Ang= 3.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.413881512227E-02 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0002 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 0.007824035 0.011907044 0.000525573 2 6 -0.000912874 0.001597577 0.000421834 3 6 -0.001901026 0.005210865 -0.003903651 4 6 -0.002287210 -0.003853219 0.004214037 5 6 0.003343285 -0.004142666 -0.008731347 6 6 -0.003248537 0.001623362 0.006561399 7 1 0.000729454 -0.000084595 -0.000700537 8 1 -0.001853220 0.005424971 0.001911473 9 1 -0.000796770 0.000393354 -0.000469140 10 1 -0.000608888 -0.000728442 -0.000284824 11 1 0.000812398 -0.002903966 -0.001641550 12 1 0.004392215 -0.002327002 -0.001382029 13 1 -0.001247105 0.000998775 0.003277482 14 1 0.003359489 0.002128076 -0.000391067 15 1 -0.007702452 -0.009425280 -0.005249109 16 1 0.000097205 -0.005818853 0.005841456 ------------------------------------------------------------------- Cartesian Forces: Max 0.011907044 RMS 0.004088618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011397734 RMS 0.002350821 Search for a local minimum. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 22 23 DE= -1.53D-03 DEPred=-1.90D-03 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 5.86D-01 DXNew= 3.0000D-01 1.7578D+00 Trust test= 8.07D-01 RLast= 5.86D-01 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 -1 0 -1 0 -1 0 0 1 0 0 0 0 1 0 0 0 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00241 0.00119 0.00267 0.00780 0.01456 Eigenvalues --- 0.01896 0.02180 0.02346 0.03385 0.03872 Eigenvalues --- 0.04297 0.06046 0.06258 0.07241 0.08704 Eigenvalues --- 0.09064 0.09492 0.10519 0.10946 0.11531 Eigenvalues --- 0.12348 0.13843 0.14553 0.15953 0.17631 Eigenvalues --- 0.20175 0.21898 0.25047 0.26611 0.27223 Eigenvalues --- 0.28405 0.35802 0.44069 0.52891 0.53592 Eigenvalues --- 0.55888 0.61327 0.65014 0.68970 0.74220 Eigenvalues --- 0.91480 1.57851 RFO step: Lambda=-5.57313672D-03 EMin=-2.41022220D-03 Quartic linear search produced a step of -0.10203. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.656 Iteration 1 RMS(Cart)= 0.07041532 RMS(Int)= 0.00763319 Iteration 2 RMS(Cart)= 0.00802705 RMS(Int)= 0.00152319 Iteration 3 RMS(Cart)= 0.00008668 RMS(Int)= 0.00152018 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00152018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91679 -0.00295 -0.00116 -0.00782 -0.00924 2.90754 R2 2.91941 -0.00410 0.00035 0.02775 0.02806 2.94747 R3 2.08845 -0.00080 -0.00247 0.06378 0.06132 2.14977 R4 2.05661 0.01140 0.00085 -0.05179 -0.05094 2.00567 R5 2.82089 -0.00045 -0.00027 0.01222 0.01177 2.83266 R6 2.11545 -0.00487 0.00434 -0.04348 -0.03914 2.07632 R7 2.07635 0.00783 -0.00332 0.09227 0.08895 2.16530 R8 2.52655 -0.00622 0.00277 -0.05456 -0.05172 2.47483 R9 2.06378 -0.00087 -0.00018 0.00120 0.00102 2.06480 R10 2.83570 -0.00534 -0.00041 0.00284 0.00258 2.83828 R11 2.06251 -0.00096 0.00012 -0.00170 -0.00158 2.06093 R12 2.91347 -0.00585 -0.00050 0.00942 0.00920 2.92268 R13 2.10156 -0.00309 0.00108 0.01001 0.01109 2.11265 R14 2.11300 -0.00185 0.00119 -0.00450 -0.00331 2.10969 R15 2.11358 -0.00441 -0.00077 0.00886 0.00809 2.12167 R16 2.09768 -0.00113 0.00055 -0.02772 -0.02717 2.07051 A1 2.06190 -0.00129 0.00111 0.01037 0.00463 2.06653 A2 1.90913 -0.00077 -0.00356 -0.10794 -0.11027 1.79886 A3 1.83499 0.00281 0.00148 0.09268 0.09075 1.92574 A4 1.89915 0.00068 -0.00562 -0.02018 -0.02985 1.86931 A5 1.85082 0.00055 0.00608 0.05425 0.05736 1.90818 A6 1.90133 -0.00205 0.00081 -0.02160 -0.01728 1.88405 A7 2.03399 0.00016 0.00147 0.02077 0.01903 2.05302 A8 1.91441 -0.00047 -0.00101 -0.04637 -0.04719 1.86722 A9 1.90434 -0.00128 0.00226 -0.02939 -0.02822 1.87612 A10 1.92353 -0.00143 -0.00407 -0.04710 -0.05210 1.87143 A11 1.86019 0.00212 0.00356 0.06205 0.06779 1.92798 A12 1.81363 0.00109 -0.00269 0.04725 0.04455 1.85818 A13 2.17495 -0.00037 -0.00120 -0.00042 -0.00340 2.17154 A14 1.99351 0.00047 0.00115 -0.00974 -0.00770 1.98581 A15 2.11472 -0.00010 0.00003 0.01019 0.01111 2.12583 A16 2.17269 -0.00005 -0.00049 -0.00450 -0.00645 2.16624 A17 2.11576 0.00012 -0.00019 0.01350 0.01379 2.12955 A18 1.99452 -0.00006 0.00068 -0.00965 -0.00850 1.98602 A19 2.02576 0.00128 0.00162 0.03051 0.03105 2.05682 A20 1.91026 -0.00113 -0.00138 -0.03497 -0.03672 1.87354 A21 1.85691 0.00122 0.00165 0.02493 0.02768 1.88460 A22 1.93093 -0.00137 -0.00177 -0.05466 -0.05673 1.87420 A23 1.87192 0.00040 0.00137 -0.03510 -0.03362 1.83830 A24 1.85897 -0.00037 -0.00164 0.07927 0.07735 1.93632 A25 2.07583 0.00063 -0.00036 -0.02576 -0.02901 2.04681 A26 1.90293 -0.00192 0.00155 -0.05867 -0.05821 1.84472 A27 1.87495 0.00136 -0.00102 0.01530 0.01496 1.88991 A28 1.87440 0.00109 0.00487 -0.02619 -0.02533 1.84906 A29 1.91678 -0.00246 -0.00324 0.01891 0.01756 1.93434 A30 1.79934 0.00139 -0.00230 0.09397 0.09216 1.89150 D1 0.18442 -0.00186 -0.01786 -0.18102 -0.20071 -0.01629 D2 -2.01599 0.00040 -0.01258 -0.09212 -0.10552 -2.12151 D3 2.29114 0.00005 -0.01005 -0.10780 -0.11943 2.17171 D4 -2.00005 -0.00107 -0.00803 -0.06393 -0.07492 -2.07496 D5 2.08273 0.00119 -0.00275 0.02498 0.02027 2.10300 D6 0.10668 0.00084 -0.00021 0.00930 0.00636 0.11303 D7 2.24378 0.00020 -0.00801 -0.03607 -0.04355 2.20023 D8 0.04338 0.00246 -0.00274 0.05284 0.05163 0.09501 D9 -1.93268 0.00211 -0.00020 0.03716 0.03772 -1.89496 D10 -0.22987 0.00186 0.02159 0.17708 0.19765 -0.03222 D11 -2.38547 0.00156 0.01357 0.28570 0.29783 -2.08764 D12 1.95924 0.00019 0.01602 0.19697 0.21247 2.17171 D13 1.95947 0.00038 0.01284 0.01749 0.02952 1.98898 D14 -0.19613 0.00008 0.00482 0.12610 0.12969 -0.06644 D15 -2.13460 -0.00130 0.00727 0.03738 0.04433 -2.09027 D16 -2.28084 -0.00139 0.01399 0.01096 0.02377 -2.25707 D17 1.84675 -0.00169 0.00597 0.11958 0.12395 1.97069 D18 -0.09172 -0.00306 0.00842 0.03085 0.03859 -0.05314 D19 -0.08272 0.00130 0.00873 0.07307 0.08126 -0.00146 D20 3.06292 0.00070 0.00606 0.06742 0.07383 3.13674 D21 2.11311 -0.00048 0.00500 -0.01566 -0.01155 2.10157 D22 -1.02443 -0.00108 0.00233 -0.02131 -0.01899 -1.04342 D23 -2.21276 0.00121 0.00171 0.04938 0.04914 -2.16362 D24 0.93288 0.00061 -0.00097 0.04373 0.04170 0.97458 D25 0.02022 -0.00093 -0.00267 0.05515 0.05306 0.07328 D26 3.13867 -0.00090 -0.00250 0.01851 0.01647 -3.12804 D27 -3.12568 -0.00029 0.00017 0.06113 0.06102 -3.06466 D28 -0.00723 -0.00026 0.00034 0.02449 0.02444 0.01721 D29 -0.06048 0.00082 0.00581 -0.06716 -0.06033 -0.12080 D30 2.13990 -0.00100 0.00349 -0.14783 -0.14421 1.99569 D31 -2.14118 -0.00134 0.00176 -0.05929 -0.05762 -2.19880 D32 3.10283 0.00079 0.00566 -0.03306 -0.02669 3.07613 D33 -0.97999 -0.00104 0.00334 -0.11373 -0.11058 -1.09056 D34 1.02212 -0.00138 0.00161 -0.02519 -0.02399 0.99813 D35 0.16499 -0.00113 -0.01527 -0.05385 -0.06996 0.09503 D36 2.33455 -0.00231 -0.00886 -0.17687 -0.18645 2.14811 D37 -2.00388 -0.00131 -0.01074 -0.07167 -0.08302 -2.08690 D38 -2.02492 0.00058 -0.01314 0.01707 0.00379 -2.02112 D39 0.14465 -0.00060 -0.00673 -0.10595 -0.11269 0.03196 D40 2.08940 0.00040 -0.00861 -0.00074 -0.00926 2.08014 D41 2.23750 0.00151 -0.01103 -0.02863 -0.04025 2.19725 D42 -1.87612 0.00033 -0.00463 -0.15165 -0.15673 -2.03285 D43 0.06863 0.00133 -0.00650 -0.04644 -0.05330 0.01533 Item Value Threshold Converged? Maximum Force 0.011398 0.000450 NO RMS Force 0.002351 0.000300 NO Maximum Displacement 0.242252 0.001800 NO RMS Displacement 0.074632 0.001200 NO Predicted change in Energy=-3.765884D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062445 -0.221013 -0.165602 2 6 0 0.465949 -0.312418 -0.014070 3 6 0 1.234840 0.971981 0.063804 4 6 0 0.693498 2.163265 0.009978 5 6 0 -0.786215 2.414373 -0.047085 6 6 0 -1.720728 1.192401 -0.206712 7 1 0 -1.445327 -0.741301 0.770802 8 1 0 0.842465 -0.864663 -0.886130 9 1 0 2.312964 0.833957 0.175479 10 1 0 1.292628 3.073287 0.058017 11 1 0 -1.073138 2.932706 0.900995 12 1 0 -2.423850 1.225523 0.667967 13 1 0 -0.992067 3.061085 -0.933504 14 1 0 -2.310290 1.270375 -1.126939 15 1 0 -1.383991 -0.782937 -1.006629 16 1 0 0.682800 -0.965337 0.902221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538605 0.000000 3 C 2.598727 1.498980 0.000000 4 C 2.966302 2.486235 1.309621 0.000000 5 C 2.652472 3.000732 2.485448 1.501952 0.000000 6 C 1.559732 2.661418 2.976096 2.611133 1.546613 7 H 1.137607 2.110200 3.258601 3.686453 3.325906 8 H 2.135914 1.098739 2.104661 3.161258 3.756151 9 H 3.552842 2.182102 1.092645 2.101695 3.485995 10 H 4.055710 3.485913 2.102108 1.090598 2.183300 11 H 3.329217 3.706342 3.141989 2.122958 1.117967 12 H 2.154235 3.343857 3.716896 3.321170 2.146279 13 H 3.371468 3.788364 3.212180 2.130110 1.116401 14 H 2.169223 3.383965 3.751648 3.333553 2.190348 15 H 1.061356 2.151474 3.329241 3.745605 3.391290 16 H 2.177187 1.145825 2.181947 3.253362 3.805473 6 7 8 9 10 6 C 0.000000 7 H 2.184166 0.000000 8 H 3.356051 2.827479 0.000000 9 H 4.067582 4.118326 2.484893 0.000000 10 H 3.562039 4.749268 4.074495 2.463632 0.000000 11 H 2.162187 3.695106 4.613390 4.049298 2.515397 12 H 1.122738 2.199200 4.177668 4.778418 4.195054 13 H 2.133344 4.191450 4.333504 4.136808 2.490602 14 H 1.095665 2.897659 3.815264 4.822991 4.199480 15 H 2.157595 1.778976 2.231212 4.204665 4.813338 16 H 3.415042 2.143919 1.798285 2.534374 4.170738 11 12 13 14 15 11 H 0.000000 12 H 2.189338 0.000000 13 H 1.840772 2.825597 0.000000 14 H 2.899381 1.799054 2.231989 0.000000 15 H 4.188277 2.814158 3.864642 2.255791 0.000000 16 H 4.275285 3.808677 4.731506 4.251410 2.819327 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 0.720645 1.287176 0.021650 2 6 0 1.501246 -0.038464 -0.003784 3 6 0 0.709794 -1.311456 0.002229 4 6 0 -0.598250 -1.369778 0.029201 5 6 0 -1.496561 -0.167684 -0.032997 6 6 0 -0.838030 1.230323 0.029653 7 1 0 1.032182 1.787820 -0.951207 8 1 0 2.143043 -0.050150 0.887949 9 1 0 1.326007 -2.213446 -0.021610 10 1 0 -1.134444 -2.319329 0.045088 11 1 0 -2.065559 -0.226134 -0.993557 12 1 0 -1.166325 1.767804 -0.899797 13 1 0 -2.187352 -0.208010 0.843093 14 1 0 -1.198025 1.791965 0.898815 15 1 0 1.054122 1.896260 0.824326 16 1 0 2.203290 -0.007480 -0.908819 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5221089 4.5008961 2.3970998 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 145.3087309453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.001505 0.005339 0.001461 Ang= 0.66 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) = 0.854031714175E-02 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 1.0004 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 0.001201943 0.016865108 0.034426758 2 6 0.001590991 -0.004250647 0.006922299 3 6 0.011123132 -0.033955443 0.004409498 4 6 -0.019672815 0.028248824 0.002228448 5 6 -0.003173470 -0.004879769 -0.007346524 6 6 0.011668480 -0.011746403 0.016549683 7 1 -0.002714599 0.004632800 -0.012090243 8 1 0.004822107 -0.005166450 -0.003638905 9 1 0.000137722 -0.000463237 -0.001362490 10 1 0.000084315 0.000891159 -0.000851545 11 1 0.000950839 0.002138818 -0.006425418 12 1 -0.000028379 0.000138340 -0.008208413 13 1 0.001167455 0.004103582 0.006310651 14 1 -0.001018195 0.002122731 -0.001736255 15 1 -0.006010513 -0.010492088 -0.015877366 16 1 -0.000129013 0.011812674 -0.013310178 ------------------------------------------------------------------- Cartesian Forces: Max 0.034426758 RMS 0.010991633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031869162 RMS 0.005315702 Search for a local minimum. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 22 24 23 DE= 4.40D-03 DEPred=-3.77D-03 R=-1.17D+00 Trust test=-1.17D+00 RLast= 7.26D-01 DXMaxT set to 1.50D-01 ITU= -1 1 0 0 0 -1 0 -1 0 -1 0 0 1 0 0 0 0 1 0 0 ITU= 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.77836. Iteration 1 RMS(Cart)= 0.05743995 RMS(Int)= 0.00366909 Iteration 2 RMS(Cart)= 0.00411023 RMS(Int)= 0.00027361 Iteration 3 RMS(Cart)= 0.00002124 RMS(Int)= 0.00027265 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90754 0.00296 0.00720 0.00000 0.00724 2.91479 R2 2.94747 -0.00863 -0.02184 0.00000 -0.02181 2.92566 R3 2.14977 -0.01116 -0.04773 0.00000 -0.04773 2.10204 R4 2.00567 0.01996 0.03965 0.00000 0.03965 2.04532 R5 2.83266 -0.00623 -0.00916 0.00000 -0.00911 2.82355 R6 2.07632 0.00714 0.03046 0.00000 0.03046 2.10678 R7 2.16530 -0.01740 -0.06923 0.00000 -0.06923 2.09606 R8 2.47483 0.03187 0.04026 0.00000 0.04025 2.51508 R9 2.06480 0.00006 -0.00079 0.00000 -0.00079 2.06401 R10 2.83828 -0.00547 -0.00201 0.00000 -0.00206 2.83621 R11 2.06093 0.00075 0.00123 0.00000 0.00123 2.06216 R12 2.92268 -0.00313 -0.00716 0.00000 -0.00723 2.91544 R13 2.11265 -0.00470 -0.00863 0.00000 -0.00863 2.10402 R14 2.10969 -0.00285 0.00258 0.00000 0.00258 2.11227 R15 2.12167 -0.00637 -0.00630 0.00000 -0.00630 2.11537 R16 2.07051 0.00216 0.02115 0.00000 0.02115 2.09166 A1 2.06653 0.00316 -0.00361 0.00000 -0.00233 2.06420 A2 1.79886 0.00489 0.08583 0.00000 0.08565 1.88452 A3 1.92574 -0.00264 -0.07064 0.00000 -0.07006 1.85567 A4 1.86931 -0.00359 0.02323 0.00000 0.02392 1.89323 A5 1.90818 -0.00093 -0.04465 0.00000 -0.04416 1.86402 A6 1.88405 -0.00094 0.01345 0.00000 0.01284 1.89688 A7 2.05302 -0.00304 -0.01481 0.00000 -0.01424 2.03878 A8 1.86722 0.00291 0.03673 0.00000 0.03671 1.90392 A9 1.87612 0.00339 0.02196 0.00000 0.02217 1.89830 A10 1.87143 0.00086 0.04055 0.00000 0.04073 1.91215 A11 1.92798 -0.00249 -0.05276 0.00000 -0.05314 1.87483 A12 1.85818 -0.00144 -0.03467 0.00000 -0.03468 1.82350 A13 2.17154 -0.00234 0.00265 0.00000 0.00301 2.17456 A14 1.98581 0.00070 0.00600 0.00000 0.00582 1.99162 A15 2.12583 0.00165 -0.00865 0.00000 -0.00883 2.11700 A16 2.16624 -0.00068 0.00502 0.00000 0.00529 2.17153 A17 2.12955 0.00085 -0.01073 0.00000 -0.01083 2.11873 A18 1.98602 -0.00010 0.00662 0.00000 0.00653 1.99255 A19 2.05682 -0.00417 -0.02417 0.00000 -0.02398 2.03283 A20 1.87354 0.00117 0.02858 0.00000 0.02865 1.90219 A21 1.88460 -0.00060 -0.02155 0.00000 -0.02174 1.86286 A22 1.87420 0.00202 0.04416 0.00000 0.04421 1.91841 A23 1.83830 0.00541 0.02617 0.00000 0.02616 1.86447 A24 1.93632 -0.00417 -0.06020 0.00000 -0.06016 1.87616 A25 2.04681 0.00723 0.02258 0.00000 0.02322 2.07004 A26 1.84472 -0.00120 0.04531 0.00000 0.04549 1.89021 A27 1.88991 -0.00123 -0.01165 0.00000 -0.01180 1.87811 A28 1.84906 -0.00006 0.01972 0.00000 0.02038 1.86944 A29 1.93434 -0.00448 -0.01367 0.00000 -0.01404 1.92030 A30 1.89150 -0.00049 -0.07174 0.00000 -0.07182 1.81968 D1 -0.01629 0.00192 0.15622 0.00000 0.15658 0.14029 D2 -2.12151 0.00052 0.08214 0.00000 0.08230 -2.03921 D3 2.17171 -0.00083 0.09296 0.00000 0.09325 2.26496 D4 -2.07496 0.00113 0.05831 0.00000 0.05884 -2.01613 D5 2.10300 -0.00027 -0.01577 0.00000 -0.01544 2.08755 D6 0.11303 -0.00163 -0.00495 0.00000 -0.00449 0.10854 D7 2.20023 0.00081 0.03390 0.00000 0.03382 2.23405 D8 0.09501 -0.00059 -0.04019 0.00000 -0.04046 0.05455 D9 -1.89496 -0.00194 -0.02936 0.00000 -0.02951 -1.92447 D10 -0.03222 -0.00101 -0.15385 0.00000 -0.15369 -0.18591 D11 -2.08764 -0.00431 -0.23182 0.00000 -0.23161 -2.31925 D12 2.17171 -0.00256 -0.16538 0.00000 -0.16531 2.00641 D13 1.98898 0.00449 -0.02297 0.00000 -0.02282 1.96616 D14 -0.06644 0.00119 -0.10095 0.00000 -0.10073 -0.16717 D15 -2.09027 0.00295 -0.03451 0.00000 -0.03443 -2.12470 D16 -2.25707 0.00093 -0.01850 0.00000 -0.01828 -2.27535 D17 1.97069 -0.00237 -0.09647 0.00000 -0.09619 1.87451 D18 -0.05314 -0.00061 -0.03003 0.00000 -0.02989 -0.08302 D19 -0.00146 -0.00116 -0.06325 0.00000 -0.06317 -0.06463 D20 3.13674 -0.00047 -0.05746 0.00000 -0.05754 3.07920 D21 2.10157 0.00131 0.00899 0.00000 0.00914 2.11071 D22 -1.04342 0.00200 0.01478 0.00000 0.01478 -1.02864 D23 -2.16362 -0.00122 -0.03825 0.00000 -0.03790 -2.20153 D24 0.97458 -0.00053 -0.03246 0.00000 -0.03227 0.94231 D25 0.07328 -0.00070 -0.04130 0.00000 -0.04142 0.03187 D26 -3.12804 0.00072 -0.01282 0.00000 -0.01291 -3.14095 D27 -3.06466 -0.00144 -0.04750 0.00000 -0.04746 -3.11212 D28 0.01721 -0.00002 -0.01902 0.00000 -0.01896 -0.00175 D29 -0.12080 0.00209 0.04696 0.00000 0.04678 -0.07402 D30 1.99569 0.00285 0.11225 0.00000 0.11223 2.10792 D31 -2.19880 -0.00177 0.04485 0.00000 0.04487 -2.15393 D32 3.07613 0.00075 0.02078 0.00000 0.02065 3.09678 D33 -1.09056 0.00150 0.08607 0.00000 0.08610 -1.00446 D34 0.99813 -0.00312 0.01867 0.00000 0.01874 1.01688 D35 0.09503 -0.00070 0.05446 0.00000 0.05462 0.14965 D36 2.14811 0.00201 0.14512 0.00000 0.14527 2.29338 D37 -2.08690 -0.00093 0.06462 0.00000 0.06474 -2.02216 D38 -2.02112 -0.00101 -0.00295 0.00000 -0.00292 -2.02405 D39 0.03196 0.00169 0.08771 0.00000 0.08773 0.11968 D40 2.08014 -0.00125 0.00721 0.00000 0.00719 2.08733 D41 2.19725 0.00010 0.03133 0.00000 0.03143 2.22868 D42 -2.03285 0.00281 0.12199 0.00000 0.12208 -1.91078 D43 0.01533 -0.00014 0.04149 0.00000 0.04154 0.05687 Item Value Threshold Converged? Maximum Force 0.031869 0.000450 NO RMS Force 0.005316 0.000300 NO Maximum Displacement 0.185233 0.001800 NO RMS Displacement 0.058191 0.001200 NO Predicted change in Energy=-3.885255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.065428 -0.224655 -0.077557 2 6 0 0.473190 -0.328767 -0.047024 3 6 0 1.233601 0.953414 0.054454 4 6 0 0.679078 2.163298 0.048459 5 6 0 -0.798137 2.419132 -0.021999 6 6 0 -1.703080 1.181388 -0.193049 7 1 0 -1.461035 -0.716962 0.838115 8 1 0 0.817941 -0.897322 -0.941900 9 1 0 2.315337 0.825485 0.134683 10 1 0 1.285810 3.067085 0.125044 11 1 0 -1.109416 2.995011 0.878628 12 1 0 -2.518251 1.261412 0.569945 13 1 0 -0.969691 3.071069 -0.913597 14 1 0 -2.232537 1.230211 -1.163834 15 1 0 -1.391318 -0.787954 -0.942396 16 1 0 0.771028 -0.960561 0.814619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542438 0.000000 3 C 2.586660 1.494159 0.000000 4 C 2.959983 2.502377 1.330921 0.000000 5 C 2.657845 3.027845 2.506419 1.500859 0.000000 6 C 1.548192 2.652931 2.955897 2.587885 1.542786 7 H 1.112351 2.162265 3.265784 3.674171 3.318781 8 H 2.178680 1.114859 2.142596 3.219858 3.802209 9 H 3.546465 2.181472 1.092225 2.115307 3.501140 10 H 4.050299 3.495965 2.115494 1.091247 2.187304 11 H 3.358940 3.795915 3.215138 2.140009 1.113400 12 H 2.176775 3.443550 3.799604 3.362775 2.156271 13 H 3.401459 3.793644 3.205633 2.113773 1.117765 14 H 2.158420 3.316419 3.684421 3.289043 2.185137 15 H 1.082339 2.118710 3.303978 3.738745 3.388863 16 H 2.170278 1.109189 2.110716 3.217755 3.818970 6 7 8 9 10 6 C 0.000000 7 H 2.173849 0.000000 8 H 3.352217 2.897364 0.000000 9 H 4.047438 4.139438 2.523745 0.000000 10 H 3.548309 4.729972 4.132045 2.466737 0.000000 11 H 2.188643 3.728809 4.709489 4.121800 2.512009 12 H 1.119405 2.259111 4.251586 4.872685 4.234297 13 H 2.151265 4.202272 4.352534 4.114966 2.483158 14 H 1.106856 2.897326 3.725730 4.746905 4.173018 15 H 2.130029 1.783289 2.211965 4.183608 4.813291 16 H 3.424114 2.245440 1.758284 2.457064 4.118549 11 12 13 14 15 11 H 0.000000 12 H 2.255098 0.000000 13 H 1.799271 2.806028 0.000000 14 H 2.923623 1.757440 2.246365 0.000000 15 H 4.207900 2.785149 3.882094 2.197652 0.000000 16 H 4.380265 3.976982 4.719202 4.211313 2.791530 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 0.713994 1.286239 -0.051604 2 6 0 1.514489 -0.030096 0.023133 3 6 0 0.727037 -1.299777 0.004625 4 6 0 -0.602302 -1.364465 -0.000310 5 6 0 -1.509732 -0.169303 -0.027445 6 6 0 -0.829030 1.212950 0.051365 7 1 0 0.979891 1.796109 -1.003790 8 1 0 2.167344 -0.008962 0.926596 9 1 0 1.339116 -2.204355 -0.002694 10 1 0 -1.124770 -2.322419 -0.013453 11 1 0 -2.153627 -0.223850 -0.934132 12 1 0 -1.266060 1.842303 -0.764716 13 1 0 -2.177945 -0.252236 0.864750 14 1 0 -1.127312 1.729731 0.983618 15 1 0 1.054069 1.896416 0.775130 16 1 0 2.222552 -0.066028 -0.829894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5677365 4.4476804 2.3911533 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 145.2201234827 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000319 0.001163 -0.000539 Ang= 0.15 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.001180 -0.004182 -0.002001 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.375042237903E-02 A.U. after 9 cycles NFock= 8 Conv=0.55D-08 -V/T= 1.0002 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 0.006642622 0.013021587 0.008156075 2 6 -0.000235729 0.000206288 0.001866090 3 6 0.000804473 -0.003225725 -0.002371884 4 6 -0.005978779 0.002755850 0.004079329 5 6 0.001893405 -0.004295537 -0.008395676 6 6 -0.000246085 -0.001396836 0.009029872 7 1 0.000080217 0.001088097 -0.003304928 8 1 -0.000461614 0.003157867 0.000686264 9 1 -0.000590378 0.000209304 -0.000677685 10 1 -0.000450011 -0.000370297 -0.000400096 11 1 0.000883723 -0.001875275 -0.002777539 12 1 0.003663916 -0.001829312 -0.003033976 13 1 -0.000738659 0.001670376 0.003981143 14 1 0.002409123 0.002087220 -0.000731760 15 1 -0.007236944 -0.009522357 -0.007568673 16 1 -0.000439281 -0.001681248 0.001463445 ------------------------------------------------------------------- Cartesian Forces: Max 0.013021587 RMS 0.004168349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013182627 RMS 0.002120867 Search for a local minimum. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 22 24 23 25 ITU= 0 -1 1 0 0 0 -1 0 -1 0 -1 0 0 1 0 0 0 0 1 0 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00119 0.00211 0.00717 0.01266 0.01591 Eigenvalues --- 0.02243 0.02315 0.02897 0.03780 0.03893 Eigenvalues --- 0.04526 0.06326 0.06447 0.07968 0.08750 Eigenvalues --- 0.09107 0.09523 0.10417 0.11007 0.11614 Eigenvalues --- 0.13215 0.13981 0.15008 0.16454 0.18525 Eigenvalues --- 0.20235 0.24532 0.25268 0.26719 0.27265 Eigenvalues --- 0.31292 0.36409 0.45429 0.52851 0.54363 Eigenvalues --- 0.57751 0.61535 0.65451 0.73265 0.75903 Eigenvalues --- 0.93825 1.67728 RFO step: Lambda=-1.05162080D-03 EMin= 1.18926492D-03 Quartic linear search produced a step of -0.00006. Iteration 1 RMS(Cart)= 0.03268383 RMS(Int)= 0.00071326 Iteration 2 RMS(Cart)= 0.00082494 RMS(Int)= 0.00022065 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00022065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91479 -0.00186 0.00000 -0.00726 -0.00748 2.90730 R2 2.92566 -0.00530 0.00000 -0.00883 -0.00902 2.91663 R3 2.10204 -0.00323 0.00000 -0.00453 -0.00453 2.09751 R4 2.04532 0.01318 0.00000 0.02933 0.02933 2.07465 R5 2.82355 -0.00192 0.00000 -0.00084 -0.00085 2.82270 R6 2.10678 -0.00230 0.00000 -0.00494 -0.00494 2.10184 R7 2.09606 0.00198 0.00000 0.01420 0.01420 2.11027 R8 2.51508 0.00168 0.00000 0.00090 0.00110 2.51618 R9 2.06401 -0.00066 0.00000 -0.00254 -0.00254 2.06146 R10 2.83621 -0.00540 0.00000 -0.00884 -0.00861 2.82760 R11 2.06216 -0.00058 0.00000 -0.00118 -0.00118 2.06098 R12 2.91544 -0.00530 0.00000 -0.00756 -0.00753 2.90791 R13 2.10402 -0.00346 0.00000 0.00241 0.00241 2.10643 R14 2.11227 -0.00209 0.00000 -0.00226 -0.00226 2.11001 R15 2.11537 -0.00487 0.00000 -0.00199 -0.00199 2.11338 R16 2.09166 -0.00042 0.00000 0.00358 0.00358 2.09524 A1 2.06420 -0.00039 0.00000 0.00140 0.00039 2.06459 A2 1.88452 0.00052 0.00000 -0.00323 -0.00297 1.88155 A3 1.85567 0.00156 0.00000 0.00937 0.00964 1.86531 A4 1.89323 -0.00040 0.00000 0.01211 0.01243 1.90566 A5 1.86402 0.00025 0.00000 0.00284 0.00306 1.86708 A6 1.89688 -0.00170 0.00000 -0.02581 -0.02591 1.87097 A7 2.03878 -0.00048 0.00000 0.00511 0.00432 2.04310 A8 1.90392 0.00025 0.00000 0.01126 0.01150 1.91542 A9 1.89830 -0.00032 0.00000 -0.00506 -0.00492 1.89338 A10 1.91215 -0.00097 0.00000 -0.01519 -0.01490 1.89725 A11 1.87483 0.00111 0.00000 0.01636 0.01656 1.89140 A12 1.82350 0.00055 0.00000 -0.01477 -0.01479 1.80871 A13 2.17456 -0.00081 0.00000 -0.00285 -0.00313 2.17143 A14 1.99162 0.00052 0.00000 0.00370 0.00383 1.99545 A15 2.11700 0.00029 0.00000 -0.00084 -0.00071 2.11630 A16 2.17153 -0.00022 0.00000 0.00047 0.00039 2.17193 A17 2.11873 0.00028 0.00000 -0.00133 -0.00136 2.11737 A18 1.99255 -0.00005 0.00000 0.00132 0.00128 1.99383 A19 2.03283 0.00011 0.00000 0.00176 0.00117 2.03400 A20 1.90219 -0.00063 0.00000 -0.00763 -0.00775 1.89444 A21 1.86286 0.00087 0.00000 0.01983 0.01941 1.88227 A22 1.91841 -0.00063 0.00000 -0.02357 -0.02349 1.89492 A23 1.86447 0.00147 0.00000 0.03065 0.03037 1.89483 A24 1.87616 -0.00122 0.00000 -0.02092 -0.02063 1.85553 A25 2.07004 0.00199 0.00000 0.00828 0.00740 2.07744 A26 1.89021 -0.00175 0.00000 0.00511 0.00499 1.89519 A27 1.87811 0.00079 0.00000 -0.00898 -0.00883 1.86928 A28 1.86944 0.00068 0.00000 0.02139 0.02144 1.89088 A29 1.92030 -0.00278 0.00000 -0.02064 -0.02040 1.89990 A30 1.81968 0.00098 0.00000 -0.00640 -0.00633 1.81335 D1 0.14029 -0.00101 0.00000 -0.08179 -0.08176 0.05854 D2 -2.03921 0.00047 0.00000 -0.07472 -0.07467 -2.11388 D3 2.26496 -0.00014 0.00000 -0.06051 -0.06057 2.20439 D4 -2.01613 -0.00062 0.00000 -0.09651 -0.09640 -2.11253 D5 2.08755 0.00086 0.00000 -0.08944 -0.08931 1.99824 D6 0.10854 0.00025 0.00000 -0.07523 -0.07522 0.03333 D7 2.23405 0.00029 0.00000 -0.06977 -0.06979 2.16426 D8 0.05455 0.00178 0.00000 -0.06270 -0.06270 -0.00816 D9 -1.92447 0.00117 0.00000 -0.04849 -0.04861 -1.97307 D10 -0.18591 0.00110 0.00000 0.09111 0.09114 -0.09477 D11 -2.31925 0.00021 0.00000 0.05168 0.05171 -2.26754 D12 2.00641 -0.00048 0.00000 0.06101 0.06095 2.06736 D13 1.96616 0.00117 0.00000 0.09821 0.09820 2.06436 D14 -0.16717 0.00028 0.00000 0.05878 0.05876 -0.10841 D15 -2.12470 -0.00041 0.00000 0.06811 0.06801 -2.05669 D16 -2.27535 -0.00089 0.00000 0.07566 0.07576 -2.19958 D17 1.87451 -0.00178 0.00000 0.03623 0.03633 1.91083 D18 -0.08302 -0.00247 0.00000 0.04556 0.04557 -0.03745 D19 -0.06463 0.00078 0.00000 0.04624 0.04632 -0.01831 D20 3.07920 0.00047 0.00000 0.04060 0.04064 3.11984 D21 2.11071 -0.00009 0.00000 0.05256 0.05253 2.16324 D22 -1.02864 -0.00040 0.00000 0.04691 0.04685 -0.98179 D23 -2.20153 0.00065 0.00000 0.03631 0.03635 -2.16518 D24 0.94231 0.00034 0.00000 0.03067 0.03067 0.97297 D25 0.03187 -0.00085 0.00000 -0.01753 -0.01756 0.01431 D26 -3.14095 -0.00053 0.00000 0.00146 0.00140 -3.13955 D27 -3.11212 -0.00053 0.00000 -0.01150 -0.01150 -3.12362 D28 -0.00175 -0.00021 0.00000 0.00749 0.00746 0.00571 D29 -0.07402 0.00112 0.00000 0.02453 0.02454 -0.04948 D30 2.10792 -0.00018 0.00000 -0.01256 -0.01258 2.09534 D31 -2.15393 -0.00147 0.00000 -0.03039 -0.03049 -2.18442 D32 3.09678 0.00081 0.00000 0.00681 0.00682 3.10360 D33 -1.00446 -0.00049 0.00000 -0.03028 -0.03029 -1.03476 D34 1.01688 -0.00178 0.00000 -0.04812 -0.04821 0.96867 D35 0.14965 -0.00107 0.00000 -0.06104 -0.06121 0.08844 D36 2.29338 -0.00142 0.00000 -0.03009 -0.03008 2.26330 D37 -2.02216 -0.00127 0.00000 -0.03642 -0.03649 -2.05866 D38 -2.02405 0.00024 0.00000 -0.03188 -0.03209 -2.05614 D39 0.11968 -0.00011 0.00000 -0.00093 -0.00096 0.11872 D40 2.08733 0.00004 0.00000 -0.00725 -0.00737 2.07996 D41 2.22868 0.00119 0.00000 -0.01194 -0.01189 2.21679 D42 -1.91078 0.00084 0.00000 0.01900 0.01924 -1.89153 D43 0.05687 0.00099 0.00000 0.01268 0.01283 0.06970 Item Value Threshold Converged? Maximum Force 0.013183 0.000450 NO RMS Force 0.002121 0.000300 NO Maximum Displacement 0.118674 0.001800 NO RMS Displacement 0.032696 0.001200 NO Predicted change in Energy=-5.908384D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063601 -0.221940 -0.096019 2 6 0 0.469711 -0.325751 -0.024650 3 6 0 1.234857 0.955025 0.048328 4 6 0 0.679557 2.165137 0.035213 5 6 0 -0.793165 2.419711 -0.036901 6 6 0 -1.699183 1.182739 -0.167057 7 1 0 -1.481656 -0.767835 0.775316 8 1 0 0.846808 -0.917856 -0.887377 9 1 0 2.316161 0.829202 0.118834 10 1 0 1.287997 3.068654 0.089194 11 1 0 -1.099191 2.989993 0.870638 12 1 0 -2.501236 1.250764 0.609339 13 1 0 -0.981965 3.091937 -0.908216 14 1 0 -2.251584 1.242523 -1.126543 15 1 0 -1.377907 -0.762010 -0.998699 16 1 0 0.741487 -0.949011 0.861192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538478 0.000000 3 C 2.586309 1.493708 0.000000 4 C 2.958709 2.500429 1.331503 0.000000 5 C 2.656116 3.022014 2.503087 1.496301 0.000000 6 C 1.543417 2.645737 2.950735 2.581555 1.538802 7 H 1.109953 2.154812 3.297908 3.717649 3.360679 8 H 2.181791 1.112245 2.129275 3.222420 3.814732 9 H 3.545963 2.182633 1.090880 2.114281 3.495980 10 H 4.048744 3.493500 2.114692 1.090623 2.183635 11 H 3.354431 3.775864 3.203915 2.131260 1.114675 12 H 2.175587 3.422552 3.789537 3.359039 2.168311 13 H 3.412933 3.816890 3.224232 2.123599 1.116568 14 H 2.148938 3.328527 3.690291 3.285191 2.167966 15 H 1.097860 2.133725 3.297122 3.724288 3.374956 16 H 2.168693 1.116705 2.128265 3.222420 3.809201 6 7 8 9 10 6 C 0.000000 7 H 2.177183 0.000000 8 H 3.378378 2.865100 0.000000 9 H 4.041004 4.171919 2.494729 0.000000 10 H 3.541975 4.781254 4.128027 2.464375 0.000000 11 H 2.168633 3.778444 4.706253 4.110821 2.513068 12 H 1.118350 2.267561 4.260572 4.860620 4.234805 13 H 2.169967 4.240497 4.407186 4.129459 2.479536 14 H 1.108753 2.872524 3.784769 4.752482 4.164301 15 H 2.139368 1.777056 2.232944 4.174563 4.792134 16 H 3.399784 2.232166 1.752015 2.488521 4.127504 11 12 13 14 15 11 H 0.000000 12 H 2.249206 0.000000 13 H 1.785625 2.828618 0.000000 14 H 2.893163 1.753761 2.253870 0.000000 15 H 4.201147 2.810501 3.875289 2.190390 0.000000 16 H 4.347866 3.926537 4.736069 4.208608 2.825950 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 0.770475 1.252646 -0.023598 2 6 0 1.508243 -0.097068 0.006167 3 6 0 0.667096 -1.331424 0.006193 4 6 0 -0.664398 -1.334711 0.002463 5 6 0 -1.513652 -0.102972 -0.019960 6 6 0 -0.772045 1.244468 0.028358 7 1 0 1.102024 1.800745 -0.930051 8 1 0 2.192774 -0.131895 0.882120 9 1 0 1.235400 -2.262580 0.006169 10 1 0 -1.228969 -2.267831 0.004588 11 1 0 -2.148011 -0.126396 -0.936225 12 1 0 -1.159993 1.889504 -0.798766 13 1 0 -2.214222 -0.154513 0.847951 14 1 0 -1.070123 1.784725 0.949555 15 1 0 1.117488 1.824773 0.846775 16 1 0 2.199320 -0.142160 -0.869853 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5769066 4.4568124 2.3932571 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 145.2568768242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999745 -0.001450 0.001215 0.022525 Ang= -2.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318163060669E-02 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0002 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 0.004517744 0.006809032 0.002496322 2 6 0.002218785 -0.002570073 0.003994976 3 6 -0.000304945 -0.002812408 -0.000244957 4 6 -0.003240967 0.002199525 0.001077219 5 6 -0.000625043 -0.001814874 -0.001186539 6 6 -0.002850310 -0.001782073 0.002687445 7 1 -0.000736744 0.001657040 -0.001664627 8 1 -0.001295971 0.001684278 -0.001043646 9 1 -0.000105584 -0.000107071 -0.000449239 10 1 -0.000126951 -0.000009564 -0.000082143 11 1 0.001185019 -0.000422916 -0.001923439 12 1 0.004692609 -0.000838838 -0.002114477 13 1 -0.000306417 -0.000861301 0.002689449 14 1 0.001122608 0.001545119 -0.000740082 15 1 -0.003653582 -0.004611450 -0.002958514 16 1 -0.000490252 0.001935576 -0.000537747 ------------------------------------------------------------------- Cartesian Forces: Max 0.006809032 RMS 0.002295693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005747037 RMS 0.001271497 Search for a local minimum. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 20 21 22 24 23 25 26 DE= -5.69D-04 DEPred=-5.91D-04 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 2.5227D-01 1.0500D+00 Trust test= 9.63D-01 RLast= 3.50D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 1 0 0 0 -1 0 -1 0 -1 0 0 1 0 0 0 0 1 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00106 0.00271 0.00705 0.01241 0.01578 Eigenvalues --- 0.02345 0.02404 0.03171 0.03798 0.03907 Eigenvalues --- 0.04584 0.06003 0.06505 0.07911 0.08849 Eigenvalues --- 0.09516 0.09826 0.10498 0.11008 0.11615 Eigenvalues --- 0.13557 0.14099 0.15149 0.16302 0.18581 Eigenvalues --- 0.20233 0.24671 0.25306 0.26823 0.27303 Eigenvalues --- 0.30624 0.36212 0.47120 0.50039 0.53790 Eigenvalues --- 0.57824 0.61648 0.65002 0.74078 0.76894 Eigenvalues --- 0.88935 1.37285 RFO step: Lambda=-5.22201344D-04 EMin= 1.06108063D-03 Quartic linear search produced a step of 0.09388. Iteration 1 RMS(Cart)= 0.03763722 RMS(Int)= 0.00086385 Iteration 2 RMS(Cart)= 0.00100937 RMS(Int)= 0.00015392 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00015392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90730 -0.00067 -0.00070 0.00273 0.00201 2.90932 R2 2.91663 -0.00343 -0.00085 -0.00366 -0.00449 2.91214 R3 2.09751 -0.00184 -0.00043 -0.00184 -0.00226 2.09525 R4 2.07465 0.00575 0.00275 0.01050 0.01325 2.08791 R5 2.82270 -0.00189 -0.00008 -0.00003 -0.00014 2.82256 R6 2.10184 -0.00053 -0.00046 -0.00527 -0.00574 2.09610 R7 2.11027 -0.00163 0.00133 -0.00330 -0.00197 2.10830 R8 2.51618 0.00168 0.00010 0.00089 0.00098 2.51715 R9 2.06146 -0.00012 -0.00024 -0.00039 -0.00063 2.06084 R10 2.82760 -0.00260 -0.00081 -0.00146 -0.00226 2.82534 R11 2.06098 -0.00008 -0.00011 -0.00069 -0.00080 2.06017 R12 2.90791 -0.00324 -0.00071 0.00176 0.00108 2.90900 R13 2.10643 -0.00211 0.00023 0.00116 0.00139 2.10782 R14 2.11001 -0.00257 -0.00021 -0.01241 -0.01262 2.09738 R15 2.11338 -0.00488 -0.00019 0.00230 0.00211 2.11548 R16 2.09524 0.00016 0.00034 -0.00260 -0.00227 2.09297 A1 2.06459 0.00049 0.00004 0.00251 0.00202 2.06660 A2 1.88155 0.00087 -0.00028 0.00003 -0.00016 1.88139 A3 1.86531 0.00069 0.00090 0.00836 0.00936 1.87467 A4 1.90566 -0.00159 0.00117 -0.01773 -0.01641 1.88924 A5 1.86708 0.00029 0.00029 0.00496 0.00532 1.87241 A6 1.87097 -0.00085 -0.00243 0.00272 0.00024 1.87121 A7 2.04310 -0.00066 0.00041 -0.00646 -0.00662 2.03648 A8 1.91542 -0.00100 0.00108 -0.00679 -0.00561 1.90981 A9 1.89338 0.00077 -0.00046 0.00195 0.00164 1.89502 A10 1.89725 0.00045 -0.00140 -0.00123 -0.00251 1.89474 A11 1.89140 -0.00034 0.00156 -0.00194 -0.00024 1.89116 A12 1.80871 0.00098 -0.00139 0.01763 0.01620 1.82491 A13 2.17143 -0.00041 -0.00029 0.00323 0.00244 2.17386 A14 1.99545 0.00007 0.00036 -0.00189 -0.00129 1.99416 A15 2.11630 0.00034 -0.00007 -0.00132 -0.00114 2.11516 A16 2.17193 -0.00024 0.00004 0.00351 0.00304 2.17496 A17 2.11737 0.00022 -0.00013 -0.00285 -0.00281 2.11456 A18 1.99383 0.00002 0.00012 -0.00048 -0.00020 1.99363 A19 2.03400 0.00015 0.00011 -0.00894 -0.00937 2.02463 A20 1.89444 -0.00080 -0.00073 -0.01332 -0.01401 1.88043 A21 1.88227 0.00057 0.00182 0.01538 0.01733 1.89960 A22 1.89492 0.00080 -0.00220 0.00170 -0.00057 1.89435 A23 1.89483 -0.00028 0.00285 0.00127 0.00424 1.89908 A24 1.85553 -0.00051 -0.00194 0.00525 0.00335 1.85889 A25 2.07744 0.00067 0.00069 0.00342 0.00353 2.08096 A26 1.89519 -0.00103 0.00047 -0.00929 -0.00881 1.88639 A27 1.86928 0.00110 -0.00083 0.01586 0.01506 1.88434 A28 1.89088 -0.00017 0.00201 -0.02045 -0.01836 1.87252 A29 1.89990 -0.00141 -0.00192 0.00796 0.00602 1.90592 A30 1.81335 0.00090 -0.00059 0.00302 0.00247 1.81582 D1 0.05854 -0.00075 -0.00768 -0.04136 -0.04903 0.00951 D2 -2.11388 0.00001 -0.00701 -0.02871 -0.03571 -2.14959 D3 2.20439 -0.00105 -0.00569 -0.04707 -0.05280 2.15159 D4 -2.11253 0.00029 -0.00905 -0.01908 -0.02807 -2.14060 D5 1.99824 0.00105 -0.00838 -0.00644 -0.01475 1.98349 D6 0.03333 -0.00001 -0.00706 -0.02479 -0.03185 0.00148 D7 2.16426 0.00051 -0.00655 -0.02639 -0.03294 2.13132 D8 -0.00816 0.00127 -0.00589 -0.01374 -0.01962 -0.02778 D9 -1.97307 0.00021 -0.00456 -0.03210 -0.03671 -2.00979 D10 -0.09477 0.00019 0.00856 -0.01888 -0.01034 -0.10511 D11 -2.26754 0.00082 0.00485 0.01524 0.02011 -2.24744 D12 2.06736 -0.00027 0.00572 0.00839 0.01414 2.08150 D13 2.06436 0.00037 0.00922 -0.03248 -0.02329 2.04107 D14 -0.10841 0.00100 0.00552 0.00164 0.00716 -0.10125 D15 -2.05669 -0.00009 0.00638 -0.00520 0.00119 -2.05550 D16 -2.19958 -0.00127 0.00711 -0.03561 -0.02849 -2.22807 D17 1.91083 -0.00064 0.00341 -0.00149 0.00196 1.91279 D18 -0.03745 -0.00174 0.00428 -0.00833 -0.00401 -0.04146 D19 -0.01831 0.00082 0.00435 0.05781 0.06216 0.04385 D20 3.11984 0.00073 0.00382 0.06350 0.06733 -3.09601 D21 2.16324 -0.00065 0.00493 0.04252 0.04742 2.21066 D22 -0.98179 -0.00074 0.00440 0.04821 0.05259 -0.92920 D23 -2.16518 0.00054 0.00341 0.06150 0.06496 -2.10022 D24 0.97297 0.00046 0.00288 0.06720 0.07013 1.04310 D25 0.01431 -0.00029 -0.00165 -0.00752 -0.00913 0.00518 D26 -3.13955 -0.00025 0.00013 0.01163 0.01178 -3.12776 D27 -3.12362 -0.00020 -0.00108 -0.01359 -0.01464 -3.13826 D28 0.00571 -0.00015 0.00070 0.00556 0.00627 0.01198 D29 -0.04948 -0.00026 0.00230 -0.05554 -0.05324 -0.10273 D30 2.09534 0.00027 -0.00118 -0.07055 -0.07166 2.02369 D31 -2.18442 -0.00044 -0.00286 -0.06321 -0.06605 -2.25046 D32 3.10360 -0.00030 0.00064 -0.07347 -0.07285 3.03075 D33 -1.03476 0.00022 -0.00284 -0.08848 -0.09127 -1.12602 D34 0.96867 -0.00049 -0.00453 -0.08114 -0.08566 0.88301 D35 0.08844 0.00030 -0.00575 0.06541 0.05965 0.14809 D36 2.26330 -0.00075 -0.00282 0.03674 0.03394 2.29723 D37 -2.05866 -0.00048 -0.00343 0.03391 0.03050 -2.02816 D38 -2.05614 0.00061 -0.00301 0.08823 0.08522 -1.97092 D39 0.11872 -0.00044 -0.00009 0.05956 0.05951 0.17823 D40 2.07996 -0.00018 -0.00069 0.05672 0.05606 2.13602 D41 2.21679 0.00094 -0.00112 0.08045 0.07930 2.29610 D42 -1.89153 -0.00011 0.00181 0.05178 0.05359 -1.83794 D43 0.06970 0.00015 0.00120 0.04895 0.05015 0.11985 Item Value Threshold Converged? Maximum Force 0.005747 0.000450 NO RMS Force 0.001271 0.000300 NO Maximum Displacement 0.126005 0.001800 NO RMS Displacement 0.037635 0.001200 NO Predicted change in Energy=-2.906896D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060225 -0.221934 -0.111119 2 6 0 0.471549 -0.329919 -0.000651 3 6 0 1.233813 0.954148 0.031927 4 6 0 0.676636 2.163981 0.020369 5 6 0 -0.795710 2.420629 -0.020570 6 6 0 -1.692303 1.181161 -0.192371 7 1 0 -1.500787 -0.751359 0.757762 8 1 0 0.858825 -0.949331 -0.835332 9 1 0 2.316924 0.831482 0.065387 10 1 0 1.287905 3.066601 0.032860 11 1 0 -1.077832 2.933547 0.928881 12 1 0 -2.498892 1.244223 0.581348 13 1 0 -1.012212 3.135465 -0.841537 14 1 0 -2.236282 1.255589 -1.154255 15 1 0 -1.365863 -0.772667 -1.018877 16 1 0 0.721545 -0.910330 0.918769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539544 0.000000 3 C 2.581906 1.493632 0.000000 4 C 2.954076 2.502407 1.332020 0.000000 5 C 2.657312 3.028507 2.504453 1.495107 0.000000 6 C 1.541038 2.646200 2.943467 2.573532 1.539375 7 H 1.108756 2.154741 3.303578 3.712698 3.341323 8 H 2.176314 1.109210 2.125085 3.233903 3.841608 9 H 3.542029 2.181427 1.090548 2.113794 3.495893 10 H 4.043378 3.493409 2.113146 1.090197 2.182106 11 H 3.322495 3.730258 3.172736 2.120327 1.115408 12 H 2.167692 3.411769 3.784058 3.353301 2.155705 13 H 3.436269 3.862321 3.250494 2.130463 1.109888 14 H 2.157387 3.343200 3.679600 3.269557 2.172051 15 H 1.104874 2.146833 3.293083 3.725015 3.393940 16 H 2.170084 1.115665 2.127248 3.203205 3.778850 6 7 8 9 10 6 C 0.000000 7 H 2.161958 0.000000 8 H 3.385358 2.853929 0.000000 9 H 4.032693 4.190428 2.471567 0.000000 10 H 3.533731 4.783211 4.131051 2.460833 0.000000 11 H 2.169248 3.713045 4.683997 4.085177 2.533233 12 H 1.119466 2.238232 4.253578 4.860931 4.238128 13 H 2.168697 4.231296 4.492925 4.148976 2.461677 14 H 1.107553 2.867857 3.813539 4.732767 4.136290 15 H 2.146420 1.781882 2.239227 4.160751 4.784205 16 H 3.381660 2.233821 1.759896 2.511454 4.113584 11 12 13 14 15 11 H 0.000000 12 H 2.234727 0.000000 13 H 1.783104 2.794927 0.000000 14 H 2.914962 1.755395 2.264966 0.000000 15 H 4.196754 2.812885 3.928106 2.211285 0.000000 16 H 4.244202 3.889365 4.740574 4.211576 2.851438 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 0.774920 1.248082 -0.010582 2 6 0 1.511921 -0.103570 -0.018414 3 6 0 0.661962 -1.331165 0.020489 4 6 0 -0.670032 -1.328376 0.012685 5 6 0 -1.516483 -0.097191 -0.042535 6 6 0 -0.764958 1.243147 0.049007 7 1 0 1.085515 1.808643 -0.915370 8 1 0 2.224228 -0.140253 0.831068 9 1 0 1.224558 -2.264607 0.058786 10 1 0 -1.236266 -2.259006 0.055538 11 1 0 -2.086565 -0.119382 -1.000997 12 1 0 -1.146718 1.895651 -0.776645 13 1 0 -2.268318 -0.142301 0.772671 14 1 0 -1.072763 1.770991 0.972755 15 1 0 1.135472 1.816158 0.865795 16 1 0 2.156879 -0.151456 -0.927504 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5920290 4.4495222 2.3971467 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 145.3041007568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000409 0.000277 0.001826 Ang= -0.22 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) = 0.285069244663E-02 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 1.0001 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 0.003476024 0.004990004 0.000697787 2 6 -0.000282201 -0.000489656 0.003441725 3 6 -0.000160392 -0.002044935 -0.000323458 4 6 -0.001517492 0.002062750 -0.001927762 5 6 0.000143253 -0.004554831 0.002135595 6 6 -0.004242214 0.000385366 0.004371920 7 1 -0.000553531 -0.000109933 -0.001406849 8 1 -0.000446364 0.000090730 -0.001399353 9 1 0.000114113 -0.000071519 0.000030052 10 1 0.000089207 0.000305140 0.000580915 11 1 0.000288566 0.000121826 -0.002032394 12 1 0.003450646 -0.001143962 -0.002768460 13 1 -0.000141938 0.000434150 0.000650850 14 1 0.001863574 0.001000717 -0.001064402 15 1 -0.001825414 -0.002379750 -0.000141051 16 1 -0.000255837 0.001403903 -0.000845113 ------------------------------------------------------------------- Cartesian Forces: Max 0.004990004 RMS 0.001908545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004464097 RMS 0.000873524 Search for a local minimum. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 21 24 25 26 27 DE= -3.31D-04 DEPred=-2.91D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 4.2426D-01 9.6528D-01 Trust test= 1.14D+00 RLast= 3.22D-01 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 1 0 0 0 -1 0 -1 0 -1 0 0 1 0 0 0 0 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00055 0.00265 0.00722 0.01511 0.01787 Eigenvalues --- 0.02394 0.02614 0.03219 0.03855 0.04467 Eigenvalues --- 0.04642 0.05480 0.06491 0.08304 0.08866 Eigenvalues --- 0.09527 0.09798 0.10932 0.11214 0.11607 Eigenvalues --- 0.13104 0.14098 0.15812 0.17240 0.18686 Eigenvalues --- 0.20112 0.24692 0.25385 0.26785 0.27418 Eigenvalues --- 0.30310 0.35498 0.44771 0.48668 0.54046 Eigenvalues --- 0.57605 0.61932 0.64589 0.70542 0.76389 Eigenvalues --- 0.84006 1.27811 RFO step: Lambda=-6.15339756D-04 EMin= 5.50315487D-04 Quartic linear search produced a step of 0.33098. Iteration 1 RMS(Cart)= 0.06967707 RMS(Int)= 0.00239265 Iteration 2 RMS(Cart)= 0.00305273 RMS(Int)= 0.00064260 Iteration 3 RMS(Cart)= 0.00000249 RMS(Int)= 0.00064260 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90932 -0.00124 0.00067 -0.00446 -0.00392 2.90539 R2 2.91214 -0.00226 -0.00149 -0.00835 -0.00974 2.90240 R3 2.09525 -0.00083 -0.00075 0.00557 0.00482 2.10007 R4 2.08791 0.00181 0.00439 0.01882 0.02321 2.11111 R5 2.82256 -0.00115 -0.00005 -0.00347 -0.00374 2.81881 R6 2.09610 0.00085 -0.00190 0.00717 0.00527 2.10137 R7 2.10830 -0.00148 -0.00065 -0.00818 -0.00883 2.09947 R8 2.51715 0.00100 0.00032 0.00145 0.00167 2.51882 R9 2.06084 0.00012 -0.00021 -0.00083 -0.00104 2.05980 R10 2.82534 -0.00141 -0.00075 -0.00652 -0.00716 2.81818 R11 2.06017 0.00031 -0.00027 -0.00027 -0.00054 2.05963 R12 2.90900 -0.00263 0.00036 -0.00466 -0.00408 2.90492 R13 2.10782 -0.00175 0.00046 -0.00447 -0.00401 2.10381 R14 2.09738 -0.00017 -0.00418 -0.00760 -0.01178 2.08561 R15 2.11548 -0.00446 0.00070 -0.01603 -0.01533 2.10015 R16 2.09297 0.00008 -0.00075 0.00060 -0.00015 2.09282 A1 2.06660 0.00040 0.00067 -0.00147 -0.00292 2.06368 A2 1.88139 0.00058 -0.00005 0.01189 0.01247 1.89385 A3 1.87467 0.00002 0.00310 0.00985 0.01353 1.88820 A4 1.88924 -0.00066 -0.00543 0.00327 -0.00159 1.88765 A5 1.87241 0.00042 0.00176 -0.00774 -0.00536 1.86705 A6 1.87121 -0.00091 0.00008 -0.01822 -0.01851 1.85270 A7 2.03648 0.00015 -0.00219 0.00466 -0.00007 2.03641 A8 1.90981 -0.00080 -0.00186 -0.01352 -0.01467 1.89514 A9 1.89502 0.00036 0.00054 0.00038 0.00153 1.89655 A10 1.89474 0.00007 -0.00083 -0.00754 -0.00776 1.88698 A11 1.89116 -0.00028 -0.00008 0.00877 0.00949 1.90065 A12 1.82491 0.00056 0.00536 0.00803 0.01313 1.83804 A13 2.17386 -0.00059 0.00081 -0.00749 -0.00895 2.16492 A14 1.99416 0.00023 -0.00043 0.00510 0.00579 1.99996 A15 2.11516 0.00035 -0.00038 0.00240 0.00314 2.11829 A16 2.17496 -0.00084 0.00101 -0.00365 -0.00460 2.17036 A17 2.11456 0.00051 -0.00093 0.00059 0.00059 2.11515 A18 1.99363 0.00034 -0.00007 0.00305 0.00391 1.99755 A19 2.02463 0.00108 -0.00310 0.00220 -0.00256 2.02207 A20 1.88043 -0.00017 -0.00464 -0.00322 -0.00738 1.87305 A21 1.89960 -0.00048 0.00573 0.00186 0.00810 1.90770 A22 1.89435 0.00019 -0.00019 0.00211 0.00217 1.89652 A23 1.89908 -0.00027 0.00140 0.00308 0.00505 1.90412 A24 1.85889 -0.00046 0.00111 -0.00697 -0.00603 1.85286 A25 2.08096 -0.00026 0.00117 -0.00491 -0.00551 2.07546 A26 1.88639 -0.00069 -0.00292 0.00543 0.00299 1.88938 A27 1.88434 0.00077 0.00498 -0.00072 0.00470 1.88904 A28 1.87252 0.00073 -0.00608 0.00826 0.00269 1.87521 A29 1.90592 -0.00106 0.00199 -0.01427 -0.01179 1.89413 A30 1.81582 0.00064 0.00082 0.00845 0.00905 1.82487 D1 0.00951 -0.00058 -0.01623 -0.10214 -0.11840 -0.10889 D2 -2.14959 -0.00011 -0.01182 -0.08413 -0.09586 -2.24545 D3 2.15159 -0.00055 -0.01748 -0.08678 -0.10451 2.04708 D4 -2.14060 -0.00048 -0.00929 -0.11566 -0.12479 -2.26539 D5 1.98349 -0.00001 -0.00488 -0.09765 -0.10224 1.88124 D6 0.00148 -0.00045 -0.01054 -0.10031 -0.11090 -0.10942 D7 2.13132 0.00028 -0.01090 -0.10536 -0.11640 2.01492 D8 -0.02778 0.00075 -0.00649 -0.08735 -0.09386 -0.12164 D9 -2.00979 0.00031 -0.01215 -0.09001 -0.10251 -2.11230 D10 -0.10511 0.00012 -0.00342 0.01081 0.00738 -0.09773 D11 -2.24744 -0.00008 0.00665 -0.00158 0.00521 -2.24222 D12 2.08150 -0.00086 0.00468 -0.01362 -0.00905 2.07245 D13 2.04107 0.00064 -0.00771 0.02868 0.02078 2.06185 D14 -0.10125 0.00043 0.00237 0.01629 0.01861 -0.08264 D15 -2.05550 -0.00034 0.00040 0.00425 0.00435 -2.05115 D16 -2.22807 -0.00054 -0.00943 0.00510 -0.00420 -2.23227 D17 1.91279 -0.00074 0.00065 -0.00729 -0.00636 1.90643 D18 -0.04146 -0.00152 -0.00133 -0.01933 -0.02062 -0.06209 D19 0.04385 0.00052 0.02057 0.11382 0.13419 0.17804 D20 -3.09601 0.00038 0.02229 0.10376 0.12598 -2.97003 D21 2.21066 -0.00039 0.01569 0.09282 0.10818 2.31884 D22 -0.92920 -0.00053 0.01741 0.08276 0.09997 -0.82923 D23 -2.10022 0.00016 0.02150 0.10285 0.12441 -1.97581 D24 1.04310 0.00001 0.02321 0.09278 0.11620 1.15930 D25 0.00518 0.00002 -0.00302 -0.02170 -0.02463 -0.01945 D26 -3.12776 -0.00042 0.00390 -0.01919 -0.01510 3.14032 D27 -3.13826 0.00017 -0.00485 -0.01098 -0.01588 3.12904 D28 0.01198 -0.00026 0.00208 -0.00846 -0.00636 0.00562 D29 -0.10273 -0.00056 -0.01762 -0.07708 -0.09446 -0.19718 D30 2.02369 0.00029 -0.02372 -0.07532 -0.09901 1.92467 D31 -2.25046 -0.00059 -0.02186 -0.08425 -0.10587 -2.35633 D32 3.03075 -0.00015 -0.02411 -0.07945 -0.10342 2.92733 D33 -1.12602 0.00069 -0.03021 -0.07769 -0.10797 -1.23400 D34 0.88301 -0.00018 -0.02835 -0.08662 -0.11483 0.76819 D35 0.14809 0.00048 0.01974 0.07735 0.09707 0.24515 D36 2.29723 -0.00001 0.01123 0.08834 0.09941 2.39665 D37 -2.02816 0.00059 0.01009 0.09548 0.10561 -1.92255 D38 -1.97092 -0.00018 0.02821 0.07841 0.10680 -1.86412 D39 0.17823 -0.00068 0.01970 0.08940 0.10914 0.28737 D40 2.13602 -0.00008 0.01856 0.09654 0.11534 2.25136 D41 2.29610 0.00040 0.02625 0.08389 0.11006 2.40616 D42 -1.83794 -0.00009 0.01774 0.09487 0.11241 -1.72553 D43 0.11985 0.00051 0.01660 0.10202 0.11861 0.23846 Item Value Threshold Converged? Maximum Force 0.004464 0.000450 NO RMS Force 0.000874 0.000300 NO Maximum Displacement 0.225678 0.001800 NO RMS Displacement 0.069729 0.001200 NO Predicted change in Energy=-4.120945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056063 -0.219298 -0.125469 2 6 0 0.467661 -0.321114 0.052596 3 6 0 1.236282 0.955623 -0.012133 4 6 0 0.675452 2.164792 -0.015940 5 6 0 -0.795050 2.410504 0.019834 6 6 0 -1.686272 1.178902 -0.208025 7 1 0 -1.546022 -0.771446 0.705238 8 1 0 0.870252 -1.006859 -0.724718 9 1 0 2.318549 0.832007 -0.051042 10 1 0 1.282825 3.068535 -0.063393 11 1 0 -1.034458 2.843920 1.016952 12 1 0 -2.518596 1.229504 0.526672 13 1 0 -1.053589 3.185569 -0.722114 14 1 0 -2.179360 1.279049 -1.194601 15 1 0 -1.334265 -0.758340 -1.063590 16 1 0 0.679747 -0.820065 1.022324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537468 0.000000 3 C 2.578396 1.491651 0.000000 4 C 2.948564 2.495516 1.332904 0.000000 5 C 2.646715 3.009526 2.498802 1.491319 0.000000 6 C 1.535885 2.637687 2.937609 2.566440 1.537218 7 H 1.111307 2.164177 3.352403 3.751872 3.340441 8 H 2.165650 1.111999 2.119690 3.255715 3.873752 9 H 3.535363 2.183166 1.089999 2.115967 3.491587 10 H 4.035356 3.488218 2.114046 1.089910 2.181169 11 H 3.269388 3.633701 3.127450 2.109946 1.113288 12 H 2.159472 3.398072 3.803213 3.372111 2.149943 13 H 3.456749 3.900154 3.274178 2.128438 1.103655 14 H 2.156359 3.335077 3.628972 3.213057 2.161332 15 H 1.117154 2.164249 3.263578 3.698815 3.392069 16 H 2.165961 1.110993 2.129061 3.160282 3.690066 6 7 8 9 10 6 C 0.000000 7 H 2.158142 0.000000 8 H 3.402989 2.817548 0.000000 9 H 4.022881 4.251815 2.435740 0.000000 10 H 3.522381 4.831007 4.149265 2.464738 0.000000 11 H 2.167421 3.664661 4.635713 4.053525 2.566593 12 H 1.111353 2.231947 4.248716 4.887712 4.263920 13 H 2.165938 4.235303 4.612767 4.166642 2.430317 14 H 1.107474 2.866189 3.840091 4.662484 4.058154 15 H 2.146813 1.781506 2.244213 4.110658 4.742839 16 H 3.332817 2.248767 1.767297 2.562641 4.082119 11 12 13 14 15 11 H 0.000000 12 H 2.247082 0.000000 13 H 1.772410 2.744431 0.000000 14 H 2.941188 1.755084 2.263939 0.000000 15 H 4.170709 2.807685 3.968602 2.209594 0.000000 16 H 4.045159 3.830900 4.700278 4.182766 2.900188 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 0.799093 1.228784 0.015388 2 6 0 1.500485 -0.136566 -0.072230 3 6 0 0.633383 -1.344036 0.050948 4 6 0 -0.698988 -1.310796 0.033142 5 6 0 -1.508123 -0.063945 -0.088083 6 6 0 -0.735451 1.255062 0.073903 7 1 0 1.123318 1.848061 -0.848543 8 1 0 2.278203 -0.186999 0.720963 9 1 0 1.176201 -2.283703 0.153289 10 1 0 -1.287645 -2.223381 0.125751 11 1 0 -1.986241 -0.075587 -1.093407 12 1 0 -1.101727 1.953952 -0.708720 13 1 0 -2.332947 -0.091600 0.644689 14 1 0 -1.037771 1.724810 1.030165 15 1 0 1.169364 1.752936 0.929826 16 1 0 2.056854 -0.189500 -1.032416 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5969314 4.4792812 2.4139310 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 145.4850381066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.002709 0.000289 0.010547 Ang= -1.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.233778615481E-02 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 1.0001 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 -0.000578005 -0.000147392 -0.002622381 2 6 -0.001494873 -0.002690150 -0.001091760 3 6 -0.000151581 0.000052891 0.000847048 4 6 0.002008251 0.001208720 -0.003870646 5 6 0.000052664 -0.004190018 0.005448688 6 6 -0.003070009 0.002137548 0.000951569 7 1 0.001232942 0.000247105 -0.001765591 8 1 -0.000164389 -0.000649443 0.000239264 9 1 0.000104012 -0.000095144 0.000368932 10 1 0.000267055 0.000402529 0.000525142 11 1 -0.000605582 0.000782186 -0.000234613 12 1 0.000323201 -0.000632187 -0.000457821 13 1 -0.000925771 0.002133474 -0.001646809 14 1 0.001028384 0.000261737 -0.001264565 15 1 0.001180901 0.000341247 0.004021238 16 1 0.000792799 0.000836896 0.000552305 ------------------------------------------------------------------- Cartesian Forces: Max 0.005448688 RMS 0.001701962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003835534 RMS 0.000795775 Search for a local minimum. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 DE= -5.13D-04 DEPred=-4.12D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 6.06D-01 DXNew= 7.1352D-01 1.8174D+00 Trust test= 1.24D+00 RLast= 6.06D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 -1 1 0 0 0 -1 0 -1 0 -1 0 0 1 0 0 0 ITU= 0 1 0 0 0 0 1 0 Eigenvalues --- 0.00016 0.00316 0.00747 0.01478 0.01770 Eigenvalues --- 0.02461 0.02853 0.03345 0.03703 0.04295 Eigenvalues --- 0.04618 0.05657 0.06456 0.08495 0.08961 Eigenvalues --- 0.09645 0.09979 0.10871 0.11092 0.11604 Eigenvalues --- 0.12617 0.14112 0.15937 0.16203 0.19290 Eigenvalues --- 0.20491 0.25110 0.25822 0.26782 0.27481 Eigenvalues --- 0.30779 0.34815 0.42880 0.51808 0.54385 Eigenvalues --- 0.57400 0.61382 0.66242 0.73315 0.76680 Eigenvalues --- 0.92358 1.45256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 RFO step: Lambda=-1.43294414D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.53391 -1.53391 Iteration 1 RMS(Cart)= 0.13905125 RMS(Int)= 0.37111018 Iteration 2 RMS(Cart)= 0.13157964 RMS(Int)= 0.25579819 Iteration 3 RMS(Cart)= 0.13414771 RMS(Int)= 0.14448355 Iteration 4 RMS(Cart)= 0.13327716 RMS(Int)= 0.05316472 Iteration 5 RMS(Cart)= 0.04280245 RMS(Int)= 0.04036406 Iteration 6 RMS(Cart)= 0.00288880 RMS(Int)= 0.04033158 Iteration 7 RMS(Cart)= 0.00013088 RMS(Int)= 0.04033151 Iteration 8 RMS(Cart)= 0.00001045 RMS(Int)= 0.04033151 Iteration 9 RMS(Cart)= 0.00000060 RMS(Int)= 0.04033151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90539 -0.00063 -0.00602 -0.00803 -0.00559 2.89980 R2 2.90240 0.00130 -0.01494 -0.04159 -0.04924 2.85316 R3 2.10007 -0.00199 0.00739 -0.00284 0.00455 2.10462 R4 2.11111 -0.00384 0.03560 0.09315 0.12875 2.23986 R5 2.81881 0.00101 -0.00574 -0.00944 -0.02461 2.79420 R6 2.10137 0.00017 0.00809 0.00139 0.00947 2.11085 R7 2.09947 0.00026 -0.01354 -0.03255 -0.04609 2.05338 R8 2.51882 0.00097 0.00256 0.00310 0.00096 2.51979 R9 2.05980 0.00010 -0.00159 -0.00447 -0.00606 2.05374 R10 2.81818 0.00204 -0.01098 -0.02257 -0.02985 2.78834 R11 2.05963 0.00046 -0.00083 -0.00382 -0.00465 2.05498 R12 2.90492 -0.00012 -0.00625 -0.01268 -0.02499 2.87993 R13 2.10381 0.00022 -0.00615 -0.03173 -0.03788 2.06593 R14 2.08561 0.00282 -0.01807 -0.05529 -0.07335 2.01225 R15 2.10015 -0.00057 -0.02352 -0.06027 -0.08379 2.01636 R16 2.09282 0.00069 -0.00023 0.00461 0.00438 2.09720 A1 2.06368 0.00109 -0.00448 -0.02981 -0.15348 1.91019 A2 1.89385 -0.00041 0.01912 0.05119 0.09660 1.99046 A3 1.88820 -0.00122 0.02076 0.05823 0.12069 2.00889 A4 1.88765 -0.00031 -0.00244 -0.01577 0.03916 1.92681 A5 1.86705 0.00107 -0.00822 -0.00841 0.01126 1.87831 A6 1.85270 -0.00034 -0.02840 -0.06203 -0.11146 1.74124 A7 2.03641 -0.00056 -0.00011 -0.03506 -0.13811 1.89829 A8 1.89514 -0.00011 -0.02251 -0.04591 -0.02568 1.86946 A9 1.89655 0.00092 0.00235 0.00113 0.01667 1.91322 A10 1.88698 0.00058 -0.01190 0.01232 0.03695 1.92393 A11 1.90065 -0.00070 0.01456 0.00463 0.03644 1.93710 A12 1.83804 -0.00009 0.02015 0.07476 0.08241 1.92045 A13 2.16492 0.00042 -0.01372 -0.04483 -0.18751 1.97741 A14 1.99996 -0.00030 0.00889 0.02348 0.09657 2.09653 A15 2.11829 -0.00011 0.00481 0.02111 0.09036 2.20865 A16 2.17036 -0.00079 -0.00706 -0.03008 -0.16704 2.00332 A17 2.11515 0.00041 0.00091 0.00901 0.07086 2.18601 A18 1.99755 0.00039 0.00600 0.02050 0.09257 2.09012 A19 2.02207 0.00038 -0.00393 -0.06299 -0.16229 1.85978 A20 1.87305 0.00053 -0.01132 -0.01459 -0.00619 1.86686 A21 1.90770 -0.00032 0.01243 0.04930 0.10314 2.01084 A22 1.89652 0.00020 0.00333 0.03207 0.03021 1.92674 A23 1.90412 -0.00048 0.00774 0.01938 0.08224 1.98637 A24 1.85286 -0.00034 -0.00925 -0.02132 -0.04315 1.80970 A25 2.07546 -0.00076 -0.00845 -0.02980 -0.16644 1.90902 A26 1.88938 -0.00030 0.00459 0.00543 0.05270 1.94208 A27 1.88904 0.00039 0.00721 0.02539 0.05921 1.94824 A28 1.87521 0.00064 0.00413 -0.02726 0.02331 1.89852 A29 1.89413 -0.00012 -0.01808 -0.00685 0.00878 1.90291 A30 1.82487 0.00027 0.01388 0.04250 0.03690 1.86177 D1 -0.10889 -0.00036 -0.18161 -0.57420 -0.71548 -0.82436 D2 -2.24545 -0.00064 -0.14703 -0.52829 -0.65810 -2.90354 D3 2.04708 -0.00095 -0.16031 -0.59294 -0.75065 1.29643 D4 -2.26539 -0.00040 -0.19141 -0.57444 -0.72690 -2.99229 D5 1.88124 -0.00068 -0.15683 -0.52854 -0.66953 1.21172 D6 -0.10942 -0.00099 -0.17011 -0.59318 -0.76208 -0.87149 D7 2.01492 0.00084 -0.17855 -0.55832 -0.72178 1.29313 D8 -0.12164 0.00056 -0.14397 -0.51241 -0.66441 -0.78605 D9 -2.11230 0.00025 -0.15725 -0.57706 -0.75696 -2.86926 D10 -0.09773 -0.00016 0.01132 -0.14010 -0.11105 -0.20878 D11 -2.24222 -0.00020 0.00799 -0.08524 -0.06455 -2.30677 D12 2.07245 -0.00056 -0.01388 -0.15000 -0.17381 1.89864 D13 2.06185 -0.00016 0.03187 -0.10646 -0.06593 1.99592 D14 -0.08264 -0.00021 0.02855 -0.05160 -0.01943 -0.10207 D15 -2.05115 -0.00057 0.00667 -0.11635 -0.12869 -2.17984 D16 -2.23227 -0.00018 -0.00644 -0.18992 -0.17114 -2.40341 D17 1.90643 -0.00022 -0.00976 -0.13506 -0.12464 1.78179 D18 -0.06209 -0.00058 -0.03163 -0.19982 -0.23390 -0.29599 D19 0.17804 0.00022 0.20584 0.73744 0.89295 1.07099 D20 -2.97003 0.00004 0.19325 0.69420 0.86477 -2.10526 D21 2.31884 0.00014 0.16594 0.66159 0.79691 3.11575 D22 -0.82923 -0.00003 0.15335 0.61836 0.76873 -0.06050 D23 -1.97581 -0.00002 0.19084 0.75809 0.94066 -1.03515 D24 1.15930 -0.00020 0.17825 0.71485 0.91248 2.07178 D25 -0.01945 0.00043 -0.03777 -0.10432 -0.12490 -0.14435 D26 3.14032 -0.00034 -0.02317 -0.06346 -0.04948 3.09084 D27 3.12904 0.00062 -0.02436 -0.05825 -0.09449 3.03456 D28 0.00562 -0.00015 -0.00975 -0.01740 -0.01906 -0.01344 D29 -0.19718 -0.00107 -0.14489 -0.64864 -0.73795 -0.93513 D30 1.92467 -0.00017 -0.15188 -0.66003 -0.79884 1.12583 D31 -2.35633 -0.00045 -0.16239 -0.66791 -0.80000 3.12685 D32 2.92733 -0.00035 -0.15863 -0.68710 -0.80890 2.11843 D33 -1.23400 0.00056 -0.16562 -0.69849 -0.86979 -2.10379 D34 0.76819 0.00028 -0.17613 -0.70636 -0.87095 -0.10277 D35 0.24515 0.00084 0.14889 0.73491 0.84693 1.09208 D36 2.39665 0.00043 0.15249 0.69667 0.81989 -3.06664 D37 -1.92255 0.00100 0.16200 0.72917 0.87984 -1.04271 D38 -1.86412 -0.00026 0.16382 0.77238 0.93508 -0.92905 D39 0.28737 -0.00067 0.16742 0.73414 0.90804 1.19541 D40 2.25136 -0.00010 0.17692 0.76664 0.96798 -3.06385 D41 2.40616 0.00030 0.16883 0.76986 0.92158 -2.95545 D42 -1.72553 -0.00012 0.17243 0.73162 0.89454 -0.83099 D43 0.23846 0.00045 0.18193 0.76412 0.95448 1.19294 Item Value Threshold Converged? Maximum Force 0.003836 0.000450 NO RMS Force 0.000796 0.000300 NO Maximum Displacement 2.184217 0.001800 NO RMS Displacement 0.552899 0.001200 NO Predicted change in Energy=-1.177957D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.022832 -0.187857 -0.214235 2 6 0 0.382954 -0.091154 0.393330 3 6 0 1.151305 0.933090 -0.346198 4 6 0 0.613943 2.151167 -0.271896 5 6 0 -0.719366 2.201584 0.358119 6 6 0 -1.591180 1.199878 -0.389600 7 1 0 -1.726350 -0.824632 0.368809 8 1 0 0.861767 -1.093390 0.275100 9 1 0 2.074713 0.662849 -0.851570 10 1 0 1.041032 3.052978 -0.704195 11 1 0 -0.592066 1.893260 1.399230 12 1 0 -2.586822 1.261161 -0.010842 13 1 0 -1.148891 3.173013 0.433724 14 1 0 -1.639208 1.489977 -1.459728 15 1 0 -1.080212 -0.734406 -1.264421 16 1 0 0.308303 0.163763 1.446966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534510 0.000000 3 C 2.449654 1.478628 0.000000 4 C 2.855414 2.350295 1.333413 0.000000 5 C 2.475704 2.544208 2.367393 1.475525 0.000000 6 C 1.509828 2.485347 2.755773 2.404449 1.523994 7 H 1.113715 2.233328 3.446987 3.839643 3.189375 8 H 2.147359 1.117013 2.139267 3.299663 3.655643 9 H 3.274855 2.231668 1.086790 2.164477 3.411441 10 H 3.873319 3.394583 2.152730 1.087451 2.225395 11 H 2.668310 2.429073 2.647222 2.076930 1.093244 12 H 2.141748 3.288112 3.767451 3.332440 2.123186 13 H 3.425082 3.605962 3.304003 2.156305 1.064839 14 H 2.178600 3.165902 3.055656 2.631503 2.158022 15 H 1.185284 2.302774 2.933146 3.490243 3.373852 16 H 2.157579 1.086602 2.125548 2.645313 2.528717 6 7 8 9 10 6 C 0.000000 7 H 2.166125 0.000000 8 H 3.423135 2.603720 0.000000 9 H 3.733709 4.260282 2.413503 0.000000 10 H 3.234422 4.883195 4.264214 2.608243 0.000000 11 H 2.163082 3.120145 3.506762 3.700232 2.904539 12 H 1.067013 2.288029 4.185503 4.774380 4.105200 13 H 2.183287 4.039658 4.719121 4.283051 2.470836 14 H 1.109792 2.951026 3.992278 3.853207 3.193350 15 H 2.183541 1.758713 2.504052 3.475100 4.376962 16 H 2.838053 2.505825 1.805554 2.941523 3.675860 11 12 13 14 15 11 H 0.000000 12 H 2.523273 0.000000 13 H 1.697063 2.433200 0.000000 14 H 3.071284 1.746310 2.580345 0.000000 15 H 3.773321 2.797073 4.261025 2.301847 0.000000 16 H 1.950411 3.422168 3.493660 3.741726 3.175893 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.383231 -0.319749 0.158528 2 6 0 0.309794 -1.236765 -0.442751 3 6 0 -0.959406 -1.024534 0.285555 4 6 0 -1.419911 0.223192 0.190125 5 6 0 -0.492840 1.177515 -0.447825 6 6 0 0.825385 1.075039 0.310028 7 1 0 2.335367 -0.296429 -0.418753 8 1 0 0.661979 -2.288069 -0.306944 9 1 0 -1.438259 -1.853527 0.799932 10 1 0 -2.356759 0.580333 0.611213 11 1 0 -0.363137 0.852349 -1.483501 12 1 0 1.500639 1.805987 -0.075021 13 1 0 -0.859292 2.173028 -0.540283 14 1 0 0.651207 1.332403 1.375422 15 1 0 1.797747 -0.657238 1.216439 16 1 0 0.192987 -1.017021 -1.500471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9801861 4.6754486 2.8818252 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 148.9212672293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.821905 -0.015430 0.008798 0.569348 Ang= -69.45 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) = 0.188881223181E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.0009 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 -0.016804467 -0.031574273 -0.029570433 2 6 -0.000200469 -0.047751184 -0.020511364 3 6 0.022476946 0.005702081 -0.001647849 4 6 0.020436599 0.019211523 -0.019514324 5 6 -0.002190392 0.011683932 0.006948015 6 6 -0.006938571 0.009564980 -0.008263422 7 1 0.007999670 0.002489678 0.003233254 8 1 0.000352113 0.002379800 0.006518166 9 1 -0.002673637 0.001593994 0.002316373 10 1 -0.000898989 -0.001932078 0.001282690 11 1 -0.004305380 -0.001959087 0.016389028 12 1 -0.021254084 0.000156972 0.004816221 13 1 -0.008610200 0.018887737 -0.004160496 14 1 -0.000597351 -0.001187146 -0.000358485 15 1 0.011497291 0.014823894 0.030114245 16 1 0.001710921 -0.002090824 0.012408380 ------------------------------------------------------------------- Cartesian Forces: Max 0.047751184 RMS 0.014249568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034073901 RMS 0.009527608 Search for a local minimum. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 29 28 DE= 1.66D-02 DEPred=-1.18D-03 R=-1.41D+01 Trust test=-1.41D+01 RLast= 4.58D+00 DXMaxT set to 3.57D-01 ITU= -1 1 1 1 0 -1 1 0 0 0 -1 0 -1 0 -1 0 0 1 0 0 ITU= 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57181. Iteration 1 RMS(Cart)= 0.15928554 RMS(Int)= 0.15966757 Iteration 2 RMS(Cart)= 0.13652886 RMS(Int)= 0.04879379 Iteration 3 RMS(Cart)= 0.04968108 RMS(Int)= 0.00991188 Iteration 4 RMS(Cart)= 0.00179022 RMS(Int)= 0.00978008 Iteration 5 RMS(Cart)= 0.00000245 RMS(Int)= 0.00978008 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00978008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89980 0.00867 0.00320 0.00000 0.00170 2.90150 R2 2.85316 0.03289 0.02816 0.00000 0.02677 2.87993 R3 2.10462 -0.00478 -0.00260 0.00000 -0.00260 2.10201 R4 2.23986 -0.03407 -0.07362 0.00000 -0.07362 2.16624 R5 2.79420 0.02960 0.01407 0.00000 0.01565 2.80986 R6 2.11085 -0.00267 -0.00542 0.00000 -0.00542 2.10543 R7 2.05338 0.01142 0.02636 0.00000 0.02636 2.07974 R8 2.51979 0.02603 -0.00055 0.00000 0.00040 2.52019 R9 2.05374 -0.00375 0.00347 0.00000 0.00347 2.05720 R10 2.78834 0.03202 0.01707 0.00000 0.01677 2.80511 R11 2.05498 -0.00247 0.00266 0.00000 0.00266 2.05764 R12 2.87993 0.02402 0.01429 0.00000 0.01509 2.89503 R13 2.06593 0.01566 0.02166 0.00000 0.02166 2.08759 R14 2.01225 0.02041 0.04194 0.00000 0.04194 2.05420 R15 2.01636 0.02155 0.04791 0.00000 0.04791 2.06427 R16 2.09720 0.00006 -0.00250 0.00000 -0.00250 2.09470 A1 1.91019 0.00903 0.08776 0.00000 0.11579 2.02599 A2 1.99046 -0.00643 -0.05524 0.00000 -0.06189 1.92857 A3 2.00889 -0.00886 -0.06901 0.00000 -0.07868 1.93021 A4 1.92681 0.00193 -0.02239 0.00000 -0.03488 1.89193 A5 1.87831 -0.00105 -0.00644 0.00000 -0.01504 1.86327 A6 1.74124 0.00505 0.06373 0.00000 0.06920 1.81044 A7 1.89829 -0.00457 0.07897 0.00000 0.10956 2.00786 A8 1.86946 0.00714 0.01468 0.00000 0.00539 1.87485 A9 1.91322 -0.00151 -0.00953 0.00000 -0.01695 1.89627 A10 1.92393 0.00417 -0.02113 0.00000 -0.03038 1.89355 A11 1.93710 -0.00058 -0.02084 0.00000 -0.02762 1.90948 A12 1.92045 -0.00442 -0.04712 0.00000 -0.04291 1.87754 A13 1.97741 0.00989 0.10722 0.00000 0.13846 2.11586 A14 2.09653 -0.00436 -0.05522 0.00000 -0.07085 2.02568 A15 2.20865 -0.00536 -0.05167 0.00000 -0.06724 2.14141 A16 2.00332 0.00100 0.09552 0.00000 0.12610 2.12942 A17 2.18601 -0.00081 -0.04052 0.00000 -0.05520 2.13081 A18 2.09012 -0.00030 -0.05293 0.00000 -0.06807 2.02205 A19 1.85978 -0.00521 0.09280 0.00000 0.12233 1.98210 A20 1.86686 0.00304 0.00354 0.00000 -0.00502 1.86185 A21 2.01084 0.00300 -0.05898 0.00000 -0.06933 1.94151 A22 1.92674 -0.00239 -0.01728 0.00000 -0.01932 1.90742 A23 1.98637 0.00208 -0.04703 0.00000 -0.06101 1.92536 A24 1.80970 -0.00039 0.02468 0.00000 0.02893 1.83863 A25 1.90902 0.00383 0.09517 0.00000 0.12657 2.03558 A26 1.94208 0.00256 -0.03014 0.00000 -0.03821 1.90387 A27 1.94824 -0.00606 -0.03385 0.00000 -0.04261 1.90563 A28 1.89852 0.00063 -0.01333 0.00000 -0.02493 1.87359 A29 1.90291 -0.00085 -0.00502 0.00000 -0.01313 1.88977 A30 1.86177 -0.00015 -0.02110 0.00000 -0.01565 1.84612 D1 -0.82436 0.00757 0.40912 0.00000 0.40391 -0.42046 D2 -2.90354 0.00109 0.37631 0.00000 0.37302 -2.53053 D3 1.29643 0.00306 0.42923 0.00000 0.42994 1.72637 D4 -2.99229 0.00267 0.41565 0.00000 0.40885 -2.58344 D5 1.21172 -0.00380 0.38284 0.00000 0.37796 1.58968 D6 -0.87149 -0.00183 0.43576 0.00000 0.43488 -0.43661 D7 1.29313 0.00690 0.41272 0.00000 0.41208 1.70521 D8 -0.78605 0.00043 0.37991 0.00000 0.38119 -0.40486 D9 -2.86926 0.00240 0.43284 0.00000 0.43811 -2.43115 D10 -0.20878 0.00075 0.06350 0.00000 0.05974 -0.14904 D11 -2.30677 -0.00417 0.03691 0.00000 0.03252 -2.27425 D12 1.89864 -0.00166 0.09939 0.00000 0.10059 1.99923 D13 1.99592 0.00040 0.03770 0.00000 0.03687 2.03279 D14 -0.10207 -0.00452 0.01111 0.00000 0.00965 -0.09242 D15 -2.17984 -0.00201 0.07359 0.00000 0.07772 -2.10213 D16 -2.40341 0.00661 0.09786 0.00000 0.09358 -2.30983 D17 1.78179 0.00169 0.07127 0.00000 0.06636 1.84815 D18 -0.29599 0.00420 0.13375 0.00000 0.13442 -0.16156 D19 1.07099 -0.01010 -0.51060 0.00000 -0.50548 0.56551 D20 -2.10526 -0.00530 -0.49448 0.00000 -0.49309 -2.59835 D21 3.11575 -0.00178 -0.45568 0.00000 -0.45041 2.66534 D22 -0.06050 0.00302 -0.43957 0.00000 -0.43802 -0.49852 D23 -1.03515 -0.00491 -0.53788 0.00000 -0.53909 -1.57424 D24 2.07178 -0.00012 -0.52176 0.00000 -0.52670 1.54508 D25 -0.14435 0.00407 0.07142 0.00000 0.06794 -0.07641 D26 3.09084 0.00541 0.02829 0.00000 0.02190 3.11274 D27 3.03456 -0.00115 0.05403 0.00000 0.05440 3.08895 D28 -0.01344 0.00020 0.01090 0.00000 0.00836 -0.00508 D29 -0.93513 0.00502 0.42196 0.00000 0.41375 -0.52139 D30 1.12583 0.00114 0.45678 0.00000 0.45509 1.58093 D31 3.12685 0.00432 0.45745 0.00000 0.45043 -2.70590 D32 2.11843 0.00372 0.46253 0.00000 0.45700 2.57543 D33 -2.10379 -0.00016 0.49735 0.00000 0.49835 -1.60544 D34 -0.10277 0.00302 0.49802 0.00000 0.49368 0.39091 D35 1.09208 -0.00755 -0.48428 0.00000 -0.48241 0.60968 D36 -3.06664 -0.00165 -0.46882 0.00000 -0.46584 2.75070 D37 -1.04271 -0.00194 -0.50310 0.00000 -0.50405 -1.54677 D38 -0.92905 -0.00703 -0.53469 0.00000 -0.53767 -1.46671 D39 1.19541 -0.00113 -0.51922 0.00000 -0.52110 0.67432 D40 -3.06385 -0.00143 -0.55350 0.00000 -0.55931 2.66003 D41 -2.95545 -0.00624 -0.52697 0.00000 -0.52492 2.80281 D42 -0.83099 -0.00034 -0.51150 0.00000 -0.50835 -1.33934 D43 1.19294 -0.00064 -0.54578 0.00000 -0.54656 0.64637 Item Value Threshold Converged? Maximum Force 0.034074 0.000450 NO RMS Force 0.009528 0.000300 NO Maximum Displacement 1.327719 0.001800 NO RMS Displacement 0.332220 0.001200 NO Predicted change in Energy=-1.996306D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.047672 -0.209341 -0.165115 2 6 0 0.442901 -0.265647 0.198897 3 6 0 1.222861 0.950659 -0.152055 4 6 0 0.664863 2.161632 -0.124795 5 6 0 -0.778611 2.356511 0.161291 6 6 0 -1.655637 1.182867 -0.286318 7 1 0 -1.649518 -0.792840 0.566051 8 1 0 0.884801 -1.136004 -0.338246 9 1 0 2.268984 0.790864 -0.407389 10 1 0 1.229677 3.064021 -0.353461 11 1 0 -0.870614 2.484551 1.254687 12 1 0 -2.576761 1.222581 0.299530 13 1 0 -1.143387 3.285779 -0.268874 14 1 0 -1.959585 1.357321 -1.337926 15 1 0 -1.239664 -0.741762 -1.161976 16 1 0 0.534453 -0.459909 1.278290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535409 0.000000 3 C 2.549723 1.486911 0.000000 4 C 2.925049 2.458806 1.333627 0.000000 5 C 2.600486 2.892960 2.465866 1.484399 0.000000 6 C 1.523993 2.595667 2.890968 2.523646 1.531981 7 H 1.112338 2.188824 3.435990 3.816089 3.292524 8 H 2.150147 1.114146 2.122055 3.311848 3.900531 9 H 3.472652 2.195081 1.088625 2.128866 3.473109 10 H 3.992078 3.465661 2.122948 1.088857 2.190608 11 H 3.050286 3.225461 2.952013 2.089243 1.104705 12 H 2.145788 3.367982 3.836013 3.401469 2.130316 13 H 3.497970 3.917620 3.326494 2.134065 1.087034 14 H 2.159050 3.281430 3.420471 3.001055 2.154236 15 H 1.146326 2.215781 3.154086 3.623902 3.400427 16 H 2.156229 1.100549 2.123557 2.976261 3.302127 6 7 8 9 10 6 C 0.000000 7 H 2.151741 0.000000 8 H 3.440012 2.712617 0.000000 9 H 3.946008 4.337092 2.373513 0.000000 10 H 3.445038 4.900066 4.214188 2.500062 0.000000 11 H 2.164565 3.438343 4.327510 3.935499 2.707979 12 H 1.092367 2.234442 4.236991 4.916031 4.278583 13 H 2.164473 4.193853 4.865237 4.229428 2.384903 14 H 1.108466 2.888678 3.912360 4.366643 3.748785 15 H 2.154996 1.776701 2.312425 3.902429 4.608181 16 H 3.153285 2.321176 1.786907 2.722966 3.945128 11 12 13 14 15 11 H 0.000000 12 H 2.327194 0.000000 13 H 1.742874 2.575740 0.000000 14 H 3.029546 1.755085 2.351170 0.000000 15 H 4.047908 2.789708 4.126499 2.226072 0.000000 16 H 3.262609 3.669931 4.386234 4.045631 3.030153 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.031066 1.024945 0.078394 2 6 0 1.381645 -0.437817 -0.229671 3 6 0 0.338976 -1.428043 0.148746 4 6 0 -0.957631 -1.119946 0.099286 5 6 0 -1.429356 0.245824 -0.240696 6 6 0 -0.454304 1.351831 0.175221 7 1 0 1.491378 1.702612 -0.674052 8 1 0 2.317186 -0.680462 0.324592 9 1 0 0.698642 -2.412464 0.443128 10 1 0 -1.733645 -1.842191 0.347834 11 1 0 -1.563705 0.271078 -1.336911 12 1 0 -0.668919 2.225316 -0.444642 13 1 0 -2.415716 0.436513 0.174486 14 1 0 -0.693855 1.653668 1.214551 15 1 0 1.507057 1.353827 1.068007 16 1 0 1.599205 -0.528655 -1.304670 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6356874 4.5933382 2.5243267 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 146.3743778111 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994437 -0.007749 0.000301 0.105052 Ang= -12.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.877244 0.007572 -0.005665 -0.479951 Ang= 57.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146390552655E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0001 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 -0.007231780 -0.011381106 -0.013575721 2 6 -0.004841880 -0.011806713 -0.008779375 3 6 0.004095949 0.003169395 0.000819943 4 6 0.008903235 0.004273900 -0.010385528 5 6 0.001313076 -0.004451808 0.009787855 6 6 -0.001753239 0.006711940 -0.005348004 7 1 0.004627234 0.000071916 -0.000281477 8 1 0.000330863 -0.001083408 0.003717825 9 1 -0.000427057 0.000484840 0.001085697 10 1 0.000356061 -0.000008473 0.000584099 11 1 -0.002563622 0.000706820 0.006158868 12 1 -0.008712315 -0.000318930 0.003251776 13 1 -0.003867423 0.008264079 -0.005317050 14 1 0.000542564 -0.000211396 -0.001005593 15 1 0.007004516 0.006466901 0.014801815 16 1 0.002223819 -0.000887956 0.004484869 ------------------------------------------------------------------- Cartesian Forces: Max 0.014801815 RMS 0.005866489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017048610 RMS 0.003496909 Search for a local minimum. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 30 ITU= 0 -1 1 1 1 0 -1 1 0 0 0 -1 0 -1 0 -1 0 0 1 0 ITU= 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00047 0.00325 0.00746 0.01471 0.01762 Eigenvalues --- 0.02328 0.02772 0.03312 0.03613 0.04239 Eigenvalues --- 0.04562 0.05466 0.06319 0.08420 0.08931 Eigenvalues --- 0.09453 0.09909 0.10733 0.11031 0.11560 Eigenvalues --- 0.12031 0.13862 0.14911 0.15776 0.19123 Eigenvalues --- 0.20124 0.25127 0.25930 0.26651 0.27627 Eigenvalues --- 0.30769 0.34703 0.43069 0.50875 0.54705 Eigenvalues --- 0.56217 0.60267 0.64677 0.73192 0.76873 Eigenvalues --- 0.94820 1.66182 RFO step: Lambda=-1.00474543D-03 EMin= 4.71849107D-04 Quartic linear search produced a step of -0.16184. Iteration 1 RMS(Cart)= 0.01537794 RMS(Int)= 0.00104684 Iteration 2 RMS(Cart)= 0.00017168 RMS(Int)= 0.00103722 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00103722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90150 0.00056 0.00063 0.00345 0.00391 2.90541 R2 2.87993 0.01095 0.00364 0.00258 0.00605 2.88598 R3 2.10201 -0.00273 -0.00032 -0.00112 -0.00144 2.10058 R4 2.16624 -0.01705 -0.00892 -0.00731 -0.01624 2.15001 R5 2.80986 0.00897 0.00145 0.00610 0.00769 2.81754 R6 2.10543 -0.00081 -0.00066 -0.00570 -0.00636 2.09908 R7 2.07974 0.00474 0.00319 -0.00228 0.00091 2.08065 R8 2.52019 0.00493 -0.00022 0.00463 0.00454 2.52473 R9 2.05720 -0.00074 0.00042 -0.00252 -0.00210 2.05510 R10 2.80511 0.01116 0.00212 0.00267 0.00481 2.80992 R11 2.05764 0.00006 0.00032 -0.00308 -0.00276 2.05488 R12 2.89503 0.00653 0.00160 -0.00126 0.00041 2.89544 R13 2.08759 0.00639 0.00262 -0.00290 -0.00028 2.08731 R14 2.05420 0.01047 0.00508 0.00771 0.01279 2.06699 R15 2.06427 0.00908 0.00581 -0.00423 0.00158 2.06585 R16 2.09470 0.00077 -0.00030 0.00181 0.00151 2.09621 A1 2.02599 0.00336 0.00610 0.00183 0.01093 2.03692 A2 1.92857 -0.00287 -0.00562 -0.00386 -0.01017 1.91840 A3 1.93021 -0.00448 -0.00680 -0.00012 -0.00801 1.92220 A4 1.89193 0.00053 -0.00069 -0.00183 -0.00373 1.88819 A5 1.86327 0.00208 0.00061 0.00416 0.00393 1.86720 A6 1.81044 0.00137 0.00684 -0.00017 0.00718 1.81762 A7 2.00786 -0.00248 0.00462 -0.01435 -0.00663 2.00123 A8 1.87485 0.00162 0.00328 0.00306 0.00534 1.88019 A9 1.89627 0.00166 0.00005 -0.00234 -0.00308 1.89319 A10 1.89355 0.00144 -0.00106 0.01262 0.01060 1.90415 A11 1.90948 -0.00041 -0.00143 -0.00393 -0.00616 1.90332 A12 1.87754 -0.00184 -0.00639 0.00646 0.00048 1.87802 A13 2.11586 0.00241 0.00794 -0.00039 0.01086 2.12673 A14 2.02568 -0.00092 -0.00416 0.00114 -0.00469 2.02099 A15 2.14141 -0.00150 -0.00374 -0.00062 -0.00603 2.13538 A16 2.12942 -0.00109 0.00663 -0.01021 -0.00032 2.12910 A17 2.13081 0.00034 -0.00253 0.00444 0.00026 2.13107 A18 2.02205 0.00081 -0.00397 0.00626 0.00062 2.02267 A19 1.98210 -0.00144 0.00647 -0.01240 -0.00275 1.97936 A20 1.86185 0.00241 0.00181 0.01464 0.01545 1.87729 A21 1.94151 0.00014 -0.00547 -0.00447 -0.01111 1.93040 A22 1.90742 -0.00014 -0.00176 0.00881 0.00666 1.91408 A23 1.92536 -0.00083 -0.00344 -0.00264 -0.00760 1.91776 A24 1.83863 0.00008 0.00230 -0.00219 0.00060 1.83923 A25 2.03558 -0.00166 0.00645 -0.01185 -0.00211 2.03348 A26 1.90387 0.00023 -0.00235 0.00413 0.00092 1.90479 A27 1.90563 0.00009 -0.00269 -0.00127 -0.00491 1.90072 A28 1.87359 0.00140 0.00026 0.00841 0.00746 1.88104 A29 1.88977 0.00053 0.00070 -0.00111 -0.00126 1.88852 A30 1.84612 -0.00049 -0.00344 0.00316 0.00024 1.84636 D1 -0.42046 0.00013 0.05042 -0.01553 0.03439 -0.38606 D2 -2.53053 -0.00131 0.04614 -0.02464 0.02122 -2.50931 D3 1.72637 -0.00086 0.05190 -0.03264 0.01942 1.74579 D4 -2.58344 -0.00079 0.05147 -0.01122 0.03958 -2.54386 D5 1.58968 -0.00223 0.04719 -0.02032 0.02640 1.61608 D6 -0.43661 -0.00179 0.05295 -0.02832 0.02460 -0.41201 D7 1.70521 0.00180 0.05012 -0.00869 0.04130 1.74651 D8 -0.40486 0.00036 0.04584 -0.01780 0.02812 -0.37674 D9 -2.43115 0.00081 0.05160 -0.02580 0.02632 -2.40483 D10 -0.14904 -0.00025 0.00830 -0.02914 -0.02125 -0.17029 D11 -2.27425 -0.00110 0.00518 -0.03513 -0.03040 -2.30464 D12 1.99923 -0.00069 0.01185 -0.04046 -0.02850 1.97072 D13 2.03279 -0.00115 0.00470 -0.03447 -0.02987 2.00293 D14 -0.09242 -0.00200 0.00158 -0.04047 -0.03901 -0.13142 D15 -2.10213 -0.00159 0.00825 -0.04580 -0.03712 -2.13924 D16 -2.30983 0.00165 0.01255 -0.03353 -0.02147 -2.33130 D17 1.84815 0.00080 0.00943 -0.03952 -0.03061 1.81754 D18 -0.16156 0.00121 0.01610 -0.04485 -0.02872 -0.19028 D19 0.56551 -0.00050 -0.06271 0.02691 -0.03516 0.53035 D20 -2.59835 -0.00062 -0.06015 0.03308 -0.02680 -2.62514 D21 2.66534 0.00102 -0.05608 0.03066 -0.02487 2.64047 D22 -0.49852 0.00090 -0.05352 0.03682 -0.01650 -0.51502 D23 -1.57424 -0.00059 -0.06499 0.04335 -0.02175 -1.59599 D24 1.54508 -0.00071 -0.06243 0.04952 -0.01338 1.53170 D25 -0.07641 0.00127 0.00922 0.01135 0.02036 -0.05605 D26 3.11274 -0.00021 0.00446 -0.00161 0.00229 3.11503 D27 3.08895 0.00138 0.00649 0.00475 0.01141 3.10036 D28 -0.00508 -0.00009 0.00173 -0.00821 -0.00666 -0.01174 D29 -0.52139 -0.00201 0.05247 -0.06080 -0.00915 -0.53053 D30 1.58093 -0.00140 0.05563 -0.04731 0.00819 1.58912 D31 -2.70590 0.00012 0.05657 -0.04393 0.01186 -2.69404 D32 2.57543 -0.00063 0.05695 -0.04860 0.00786 2.58329 D33 -1.60544 -0.00002 0.06011 -0.03511 0.02520 -1.58025 D34 0.39091 0.00150 0.06106 -0.03174 0.02887 0.41978 D35 0.60968 0.00106 -0.05899 0.06743 0.00865 0.61832 D36 2.75070 0.00133 -0.05730 0.07135 0.01435 2.76505 D37 -1.54677 0.00172 -0.06082 0.07867 0.01773 -1.52903 D38 -1.46671 -0.00097 -0.06432 0.05075 -0.01387 -1.48058 D39 0.67432 -0.00071 -0.06262 0.05467 -0.00817 0.66615 D40 2.66003 -0.00032 -0.06614 0.06199 -0.00478 2.65525 D41 2.80281 -0.00052 -0.06419 0.04981 -0.01411 2.78871 D42 -1.33934 -0.00026 -0.06250 0.05373 -0.00841 -1.34775 D43 0.64637 0.00014 -0.06602 0.06105 -0.00502 0.64135 Item Value Threshold Converged? Maximum Force 0.017049 0.000450 NO RMS Force 0.003497 0.000300 NO Maximum Displacement 0.051810 0.001800 NO RMS Displacement 0.015360 0.001200 NO Predicted change in Energy=-5.943742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.047978 -0.208307 -0.159725 2 6 0 0.448548 -0.279425 0.185518 3 6 0 1.222809 0.950681 -0.146713 4 6 0 0.663343 2.163706 -0.123432 5 6 0 -0.781948 2.359140 0.166296 6 6 0 -1.657600 1.186186 -0.286523 7 1 0 -1.637328 -0.777581 0.591407 8 1 0 0.882016 -1.141441 -0.364820 9 1 0 2.270576 0.797787 -0.394693 10 1 0 1.230125 3.065756 -0.341365 11 1 0 -0.886922 2.502275 1.256499 12 1 0 -2.588157 1.223911 0.285956 13 1 0 -1.142653 3.288240 -0.284336 14 1 0 -1.946498 1.357329 -1.343744 15 1 0 -1.249939 -0.749648 -1.139828 16 1 0 0.548700 -0.487326 1.262095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537478 0.000000 3 C 2.549489 1.490979 0.000000 4 C 2.925129 2.471938 1.336029 0.000000 5 C 2.601700 2.911446 2.469977 1.486945 0.000000 6 C 1.527196 2.608965 2.893401 2.523672 1.532198 7 H 1.111578 2.182610 3.422294 3.802006 3.278935 8 H 2.153528 1.110783 2.130889 3.321157 3.912152 9 H 3.475663 2.194725 1.087514 2.126620 3.474253 10 H 3.992772 3.475443 2.124026 1.087396 2.192137 11 H 3.062496 3.266242 2.971096 2.102894 1.104559 12 H 2.149891 3.389939 3.845169 3.409262 2.136693 13 H 3.500047 3.934580 3.328443 2.133563 1.093803 14 H 2.158809 3.279306 3.412148 2.991768 2.154071 15 H 1.137735 2.205109 3.160993 3.630612 3.404341 16 H 2.156108 1.101032 2.122975 2.993459 3.327727 6 7 8 9 10 6 C 0.000000 7 H 2.151175 0.000000 8 H 3.445814 2.719166 0.000000 9 H 3.948813 4.327342 2.385288 0.000000 10 H 3.445976 4.885037 4.221639 2.495809 0.000000 11 H 2.169551 3.429710 4.362853 3.949874 2.711562 12 H 1.093202 2.236816 4.249766 4.924647 4.285464 13 H 2.164210 4.188380 4.871123 4.226661 2.383868 14 H 1.109265 2.897971 3.899056 4.358611 3.743584 15 H 2.154477 1.774267 2.302037 3.917117 4.620127 16 H 3.172794 2.304949 1.784886 2.713174 3.957248 11 12 13 14 15 11 H 0.000000 12 H 2.338883 0.000000 13 H 1.748518 2.583829 0.000000 14 H 3.032304 1.756545 2.344553 0.000000 15 H 4.055758 2.778241 4.128913 2.228481 0.000000 16 H 3.316437 3.704194 4.416675 4.052056 3.012166 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 0.938614 1.108595 0.072179 2 6 0 1.427774 -0.319782 -0.218170 3 6 0 0.459272 -1.394437 0.142574 4 6 0 -0.861377 -1.196980 0.099299 5 6 0 -1.449361 0.125186 -0.242982 6 6 0 -0.571760 1.308811 0.177114 7 1 0 1.328262 1.806609 -0.700193 8 1 0 2.371023 -0.475760 0.347332 9 1 0 0.895925 -2.348479 0.428623 10 1 0 -1.571614 -1.984989 0.338123 11 1 0 -1.605344 0.147600 -1.336242 12 1 0 -0.861927 2.171104 -0.428975 13 1 0 -2.446594 0.227839 0.194501 14 1 0 -0.827110 1.575473 1.223133 15 1 0 1.392441 1.487995 1.044052 16 1 0 1.665961 -0.395744 -1.290442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6279685 4.5728904 2.5129492 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 146.2457014491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999088 -0.000106 0.000007 -0.042692 Ang= -4.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.506281064247E-03 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0000 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 -0.006480003 -0.009873637 -0.009913497 2 6 -0.005580377 -0.005201395 -0.007421812 3 6 0.001886090 0.003492872 0.000074605 4 6 0.007632958 -0.000091164 -0.006818304 5 6 0.000868274 -0.002154735 0.006323046 6 6 0.000127958 0.005082534 -0.005473416 7 1 0.003750092 -0.000274759 -0.000304904 8 1 0.000947282 -0.001183477 0.002709038 9 1 0.000192770 0.000237865 0.000876348 10 1 0.000503466 0.000277588 0.000234383 11 1 -0.001666893 0.000192995 0.005154593 12 1 -0.007741975 -0.000249980 0.003004990 13 1 -0.003045931 0.005917787 -0.003603557 14 1 0.000485670 -0.000155592 -0.000607818 15 1 0.005740600 0.005183520 0.011479616 16 1 0.002380020 -0.001200425 0.004286688 ------------------------------------------------------------------- Cartesian Forces: Max 0.011479616 RMS 0.004498318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013374504 RMS 0.002666747 Search for a local minimum. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 31 DE= -9.58D-04 DEPred=-5.94D-04 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 6.0000D-01 4.7749D-01 Trust test= 1.61D+00 RLast= 1.59D-01 DXMaxT set to 4.77D-01 ITU= 1 0 -1 1 1 1 0 -1 1 0 0 0 -1 0 -1 0 -1 0 0 1 ITU= 0 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00053 0.00285 0.00723 0.01476 0.01741 Eigenvalues --- 0.02524 0.02709 0.03015 0.03558 0.04142 Eigenvalues --- 0.04598 0.05350 0.06242 0.07550 0.08718 Eigenvalues --- 0.09513 0.09600 0.10765 0.11028 0.11598 Eigenvalues --- 0.12737 0.13901 0.14704 0.15921 0.19357 Eigenvalues --- 0.19882 0.24373 0.25631 0.26802 0.27576 Eigenvalues --- 0.30954 0.34823 0.41635 0.45020 0.52479 Eigenvalues --- 0.56216 0.59457 0.62610 0.71262 0.76515 Eigenvalues --- 0.81377 1.24155 RFO step: Lambda=-1.57949244D-03 EMin= 5.29407613D-04 Quartic linear search produced a step of 1.81377. Iteration 1 RMS(Cart)= 0.05739108 RMS(Int)= 0.00226816 Iteration 2 RMS(Cart)= 0.00276979 RMS(Int)= 0.00075512 Iteration 3 RMS(Cart)= 0.00000446 RMS(Int)= 0.00075511 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90541 0.00009 0.00709 -0.00242 0.00504 2.91045 R2 2.88598 0.00826 0.01098 0.00577 0.01636 2.90234 R3 2.10058 -0.00205 -0.00260 -0.00970 -0.01230 2.08828 R4 2.15001 -0.01337 -0.02945 -0.01829 -0.04774 2.10227 R5 2.81754 0.00548 0.01394 0.00181 0.01646 2.83400 R6 2.09908 -0.00005 -0.01153 0.00661 -0.00492 2.09415 R7 2.08065 0.00463 0.00166 0.01300 0.01466 2.09531 R8 2.52473 0.00091 0.00823 -0.00745 0.00115 2.52587 R9 2.05510 -0.00005 -0.00381 -0.00046 -0.00427 2.05084 R10 2.80992 0.00866 0.00872 0.00964 0.01803 2.82795 R11 2.05488 0.00045 -0.00501 0.00032 -0.00469 2.05019 R12 2.89544 0.00532 0.00074 0.00232 0.00239 2.89783 R13 2.08731 0.00527 -0.00050 0.00473 0.00423 2.09155 R14 2.06699 0.00752 0.02320 0.00168 0.02488 2.09187 R15 2.06585 0.00816 0.00286 -0.00043 0.00243 2.06828 R16 2.09621 0.00043 0.00274 -0.00026 0.00247 2.09868 A1 2.03692 0.00150 0.01983 -0.02234 -0.00468 2.03224 A2 1.91840 -0.00202 -0.01845 -0.00372 -0.02157 1.89683 A3 1.92220 -0.00333 -0.01454 -0.00205 -0.01601 1.90619 A4 1.88819 0.00105 -0.00677 0.01117 0.00496 1.89315 A5 1.86720 0.00203 0.00712 0.01499 0.02276 1.88996 A6 1.81762 0.00086 0.01302 0.00553 0.01784 1.83546 A7 2.00123 -0.00053 -0.01202 0.00171 -0.01127 1.98996 A8 1.88019 0.00104 0.00969 0.00572 0.01570 1.89589 A9 1.89319 0.00141 -0.00558 0.01910 0.01341 1.90660 A10 1.90415 0.00033 0.01923 -0.00407 0.01550 1.91965 A11 1.90332 -0.00082 -0.01117 -0.00813 -0.01911 1.88420 A12 1.87802 -0.00148 0.00087 -0.01539 -0.01463 1.86339 A13 2.12673 0.00143 0.01970 -0.02352 -0.00472 2.12201 A14 2.02099 -0.00057 -0.00852 0.01131 0.00319 2.02418 A15 2.13538 -0.00087 -0.01094 0.01186 0.00132 2.13671 A16 2.12910 -0.00055 -0.00058 -0.01310 -0.01586 2.11324 A17 2.13107 0.00005 0.00047 0.00849 0.00964 2.14071 A18 2.02267 0.00053 0.00112 0.00474 0.00654 2.02920 A19 1.97936 -0.00098 -0.00498 -0.02660 -0.03528 1.94408 A20 1.87729 0.00152 0.02802 0.01908 0.04801 1.92530 A21 1.93040 0.00036 -0.02016 0.00133 -0.01907 1.91132 A22 1.91408 -0.00019 0.01208 0.01334 0.02622 1.94031 A23 1.91776 -0.00072 -0.01379 -0.00414 -0.01819 1.89956 A24 1.83923 0.00014 0.00108 -0.00034 0.00087 1.84010 A25 2.03348 -0.00162 -0.00382 -0.01979 -0.02681 2.00667 A26 1.90479 0.00016 0.00167 0.00003 0.00293 1.90772 A27 1.90072 0.00029 -0.00890 0.00255 -0.00556 1.89516 A28 1.88104 0.00116 0.01352 -0.00351 0.01086 1.89190 A29 1.88852 0.00053 -0.00228 0.01769 0.01616 1.90468 A30 1.84636 -0.00042 0.00043 0.00533 0.00516 1.85152 D1 -0.38606 -0.00003 0.06238 -0.04352 0.01905 -0.36701 D2 -2.50931 -0.00086 0.03848 -0.04363 -0.00498 -2.51430 D3 1.74579 -0.00040 0.03522 -0.03852 -0.00333 1.74246 D4 -2.54386 -0.00090 0.07179 -0.03835 0.03371 -2.51015 D5 1.61608 -0.00174 0.04788 -0.03847 0.00968 1.62575 D6 -0.41201 -0.00127 0.04462 -0.03335 0.01133 -0.40068 D7 1.74651 0.00108 0.07490 -0.04176 0.03298 1.77949 D8 -0.37674 0.00025 0.05100 -0.04187 0.00895 -0.36780 D9 -2.40483 0.00071 0.04774 -0.03676 0.01061 -2.39422 D10 -0.17029 -0.00041 -0.03855 -0.07052 -0.10899 -0.27928 D11 -2.30464 -0.00090 -0.05513 -0.05150 -0.10645 -2.41110 D12 1.97072 -0.00064 -0.05170 -0.05924 -0.11114 1.85959 D13 2.00293 -0.00113 -0.05417 -0.08281 -0.13716 1.86577 D14 -0.13142 -0.00162 -0.07075 -0.06380 -0.13462 -0.26605 D15 -2.13924 -0.00136 -0.06732 -0.07154 -0.13931 -2.27855 D16 -2.33130 0.00130 -0.03894 -0.06421 -0.10290 -2.43419 D17 1.81754 0.00081 -0.05552 -0.04520 -0.10036 1.71717 D18 -0.19028 0.00107 -0.05209 -0.05294 -0.10505 -0.29533 D19 0.53035 0.00012 -0.06378 0.09026 0.02633 0.55669 D20 -2.62514 -0.00024 -0.04860 0.06345 0.01487 -2.61027 D21 2.64047 0.00134 -0.04511 0.09579 0.05051 2.69098 D22 -0.51502 0.00098 -0.02993 0.06898 0.03905 -0.47597 D23 -1.59599 -0.00072 -0.03945 0.07039 0.03076 -1.56523 D24 1.53170 -0.00108 -0.02427 0.04358 0.01930 1.55100 D25 -0.05605 0.00081 0.03693 -0.00973 0.02734 -0.02871 D26 3.11503 -0.00031 0.00416 -0.01576 -0.01138 3.10366 D27 3.10036 0.00119 0.02069 0.01887 0.03953 3.13989 D28 -0.01174 0.00007 -0.01208 0.01284 0.00082 -0.01092 D29 -0.53053 -0.00144 -0.01659 -0.10315 -0.11883 -0.64936 D30 1.58912 -0.00124 0.01486 -0.08986 -0.07505 1.51407 D31 -2.69404 -0.00004 0.02151 -0.07891 -0.05741 -2.75146 D32 2.58329 -0.00039 0.01426 -0.09739 -0.08241 2.50089 D33 -1.58025 -0.00019 0.04570 -0.08409 -0.03862 -1.61886 D34 0.41978 0.00101 0.05236 -0.07315 -0.02099 0.39879 D35 0.61832 0.00075 0.01569 0.14088 0.15556 0.77388 D36 2.76505 0.00074 0.02602 0.12413 0.14917 2.91422 D37 -1.52903 0.00109 0.03216 0.13736 0.16917 -1.35986 D38 -1.48058 -0.00040 -0.02515 0.12477 0.09954 -1.38104 D39 0.66615 -0.00041 -0.01481 0.10801 0.09315 0.75930 D40 2.65525 -0.00006 -0.00867 0.12125 0.11316 2.76841 D41 2.78871 -0.00006 -0.02559 0.11992 0.09417 2.88288 D42 -1.34775 -0.00006 -0.01525 0.10317 0.08778 -1.25997 D43 0.64135 0.00029 -0.00911 0.11640 0.10779 0.74914 Item Value Threshold Converged? Maximum Force 0.013375 0.000450 NO RMS Force 0.002667 0.000300 NO Maximum Displacement 0.233112 0.001800 NO RMS Displacement 0.058100 0.001200 NO Predicted change in Energy=-1.674931D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058168 -0.205911 -0.152731 2 6 0 0.443110 -0.281632 0.182646 3 6 0 1.213809 0.950916 -0.186029 4 6 0 0.653344 2.163841 -0.150159 5 6 0 -0.784277 2.339740 0.226382 6 6 0 -1.650227 1.200705 -0.325203 7 1 0 -1.624475 -0.729490 0.638685 8 1 0 0.875548 -1.165433 -0.327211 9 1 0 2.253398 0.798065 -0.457453 10 1 0 1.203796 3.070067 -0.379935 11 1 0 -0.886165 2.423184 1.325317 12 1 0 -2.629060 1.243586 0.162598 13 1 0 -1.157451 3.300350 -0.177786 14 1 0 -1.837035 1.376040 -1.405821 15 1 0 -1.255253 -0.784008 -1.082545 16 1 0 0.566200 -0.448737 1.271836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540145 0.000000 3 C 2.549752 1.499691 0.000000 4 C 2.923183 2.476953 1.336635 0.000000 5 C 2.588258 2.894820 2.468048 1.496488 0.000000 6 C 1.535855 2.614822 2.878274 2.502940 1.533465 7 H 1.105070 2.164130 3.399966 3.765913 3.208753 8 H 2.165729 1.108179 2.147856 3.341374 3.917616 9 H 3.473800 2.202865 1.085256 2.126017 3.474458 10 H 3.987497 3.482676 2.128028 1.084915 2.203050 11 H 3.020985 3.223151 2.976849 2.148111 1.106798 12 H 2.160596 3.430003 3.869733 3.423282 2.146822 13 H 3.507755 3.939835 3.338080 2.138081 1.106970 14 H 2.163201 3.235763 3.313046 2.898155 2.168204 15 H 1.112472 2.176586 3.148010 3.633442 3.419490 16 H 2.174149 1.108788 2.122214 2.975773 3.269918 6 7 8 9 10 6 C 0.000000 7 H 2.157637 0.000000 8 H 3.460946 2.715349 0.000000 9 H 3.926563 4.309622 2.402240 0.000000 10 H 3.412177 4.844929 4.248527 2.503931 0.000000 11 H 2.191452 3.309973 4.325813 3.959311 2.773857 12 H 1.094487 2.264702 4.280836 4.941796 4.280322 13 H 2.161728 4.138157 4.909035 4.239520 2.381046 14 H 1.110574 2.942524 3.870476 4.238525 3.628887 15 H 2.160708 1.761230 2.292668 3.899273 4.625417 16 H 3.191197 2.297555 1.779410 2.718748 3.939144 11 12 13 14 15 11 H 0.000000 12 H 2.404381 0.000000 13 H 1.761345 2.551817 0.000000 14 H 3.075676 1.762041 2.381779 0.000000 15 H 4.027420 2.747519 4.184511 2.260263 0.000000 16 H 3.218720 3.782069 4.373560 4.034253 2.995531 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 0.889312 1.149832 0.065377 2 6 0 1.439142 -0.258280 -0.229499 3 6 0 0.512369 -1.370003 0.163227 4 6 0 -0.815440 -1.224258 0.115522 5 6 0 -1.435828 0.072872 -0.299264 6 6 0 -0.633457 1.269628 0.225610 7 1 0 1.211049 1.831763 -0.742481 8 1 0 2.411381 -0.374463 0.289453 9 1 0 0.985325 -2.299888 0.462237 10 1 0 -1.501736 -2.027384 0.362560 11 1 0 -1.540686 0.113882 -1.400320 12 1 0 -0.981558 2.171054 -0.288355 13 1 0 -2.467598 0.132736 0.097282 14 1 0 -0.865447 1.419761 1.301256 15 1 0 1.369509 1.544635 0.987946 16 1 0 1.643176 -0.350843 -1.315415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6291606 4.5590493 2.5351738 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 146.2579819016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 -0.002417 -0.000242 -0.020315 Ang= -2.34 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) = -0.123114842185E-02 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 0.9999 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 -0.001754083 -0.002924777 -0.000546136 2 6 -0.000864422 0.001571363 -0.003474323 3 6 -0.000669510 0.000063046 0.000572131 4 6 0.002459930 -0.000897362 0.001878329 5 6 0.000584405 0.003452966 -0.003841147 6 6 0.002674498 -0.000256603 -0.002672021 7 1 0.000152786 -0.001401203 0.001306672 8 1 0.000584730 -0.000237872 0.001257133 9 1 0.000542828 -0.000354249 -0.000337552 10 1 0.000320727 0.000407014 -0.000651438 11 1 0.000881733 -0.002156626 0.000840456 12 1 -0.006496776 -0.000341405 0.001749205 13 1 -0.001349812 0.001728601 0.000499476 14 1 0.001030503 0.000764563 0.000966325 15 1 0.001472690 0.001274922 0.001640197 16 1 0.000429772 -0.000692377 0.000812693 ------------------------------------------------------------------- Cartesian Forces: Max 0.006496776 RMS 0.001789008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006576488 RMS 0.001072674 Search for a local minimum. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 31 32 DE= -1.74D-03 DEPred=-1.67D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.0304D-01 1.6852D+00 Trust test= 1.04D+00 RLast= 5.62D-01 DXMaxT set to 8.03D-01 ITU= 1 1 0 -1 1 1 1 0 -1 1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 1 0 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00056 0.00285 0.00729 0.01475 0.01718 Eigenvalues --- 0.02460 0.02797 0.03133 0.03616 0.04312 Eigenvalues --- 0.04634 0.05276 0.05986 0.07272 0.08560 Eigenvalues --- 0.09338 0.09521 0.10622 0.11006 0.11613 Eigenvalues --- 0.12648 0.13688 0.14273 0.15876 0.19169 Eigenvalues --- 0.20048 0.24176 0.25581 0.26805 0.27620 Eigenvalues --- 0.31182 0.34791 0.37461 0.46343 0.52778 Eigenvalues --- 0.55873 0.58989 0.61855 0.69543 0.76356 Eigenvalues --- 0.79648 1.21294 RFO step: Lambda=-6.52061173D-04 EMin= 5.55286064D-04 Quartic linear search produced a step of 0.16127. Iteration 1 RMS(Cart)= 0.05870783 RMS(Int)= 0.00199238 Iteration 2 RMS(Cart)= 0.00232854 RMS(Int)= 0.00047078 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00047078 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91045 0.00024 0.00081 0.00396 0.00500 2.91545 R2 2.90234 0.00270 0.00264 0.00100 0.00355 2.90589 R3 2.08828 0.00152 -0.00198 0.00835 0.00637 2.09465 R4 2.10227 -0.00229 -0.00770 -0.00147 -0.00917 2.09310 R5 2.83400 -0.00005 0.00265 -0.00027 0.00260 2.83660 R6 2.09415 -0.00016 -0.00079 -0.00663 -0.00743 2.08673 R7 2.09531 0.00095 0.00236 -0.00185 0.00051 2.09582 R8 2.52587 -0.00015 0.00018 0.00049 0.00079 2.52666 R9 2.05084 0.00065 -0.00069 0.00065 -0.00004 2.05080 R10 2.82795 0.00195 0.00291 0.00093 0.00373 2.83168 R11 2.05019 0.00064 -0.00076 -0.00108 -0.00184 2.04835 R12 2.89783 0.00272 0.00039 -0.00193 -0.00187 2.89596 R13 2.09155 0.00059 0.00068 -0.00341 -0.00273 2.08882 R14 2.09187 0.00177 0.00401 0.00095 0.00496 2.09683 R15 2.06828 0.00658 0.00039 0.00160 0.00199 2.07027 R16 2.09868 -0.00099 0.00040 -0.00109 -0.00069 2.09799 A1 2.03224 -0.00059 -0.00075 -0.00789 -0.00987 2.02237 A2 1.89683 -0.00035 -0.00348 0.00469 0.00137 1.89820 A3 1.90619 -0.00063 -0.00258 0.00293 0.00096 1.90715 A4 1.89315 0.00106 0.00080 0.00432 0.00562 1.89877 A5 1.88996 0.00045 0.00367 0.00230 0.00618 1.89614 A6 1.83546 0.00014 0.00288 -0.00638 -0.00375 1.83171 A7 1.98996 0.00137 -0.00182 -0.00889 -0.01137 1.97859 A8 1.89589 0.00017 0.00253 0.00260 0.00543 1.90132 A9 1.90660 -0.00027 0.00216 -0.00819 -0.00626 1.90034 A10 1.91965 -0.00052 0.00250 0.01665 0.01953 1.93917 A11 1.88420 -0.00040 -0.00308 -0.01081 -0.01405 1.87015 A12 1.86339 -0.00047 -0.00236 0.00965 0.00730 1.87069 A13 2.12201 0.00046 -0.00076 -0.00803 -0.00980 2.11220 A14 2.02418 -0.00048 0.00051 0.00156 0.00258 2.02676 A15 2.13671 0.00002 0.00021 0.00656 0.00728 2.14399 A16 2.11324 -0.00057 -0.00256 -0.01855 -0.02249 2.09075 A17 2.14071 0.00012 0.00155 0.00761 0.00980 2.15051 A18 2.02920 0.00045 0.00105 0.01103 0.01272 2.04192 A19 1.94408 0.00072 -0.00569 -0.00818 -0.01611 1.92796 A20 1.92530 -0.00093 0.00774 -0.01006 -0.00182 1.92348 A21 1.91132 0.00073 -0.00308 0.02023 0.01764 1.92896 A22 1.94031 -0.00103 0.00423 -0.01285 -0.00823 1.93207 A23 1.89956 0.00009 -0.00293 0.01456 0.01223 1.91179 A24 1.84010 0.00045 0.00014 -0.00230 -0.00235 1.83776 A25 2.00667 -0.00070 -0.00432 -0.01952 -0.02560 1.98106 A26 1.90772 -0.00036 0.00047 0.00915 0.01028 1.91801 A27 1.89516 0.00095 -0.00090 0.00009 -0.00046 1.89470 A28 1.89190 0.00129 0.00175 0.01255 0.01510 1.90700 A29 1.90468 -0.00093 0.00261 -0.00308 -0.00040 1.90428 A30 1.85152 -0.00022 0.00083 0.00242 0.00294 1.85446 D1 -0.36701 0.00037 0.00307 -0.04251 -0.03912 -0.40613 D2 -2.51430 -0.00003 -0.00080 -0.05988 -0.06057 -2.57487 D3 1.74246 0.00058 -0.00054 -0.06834 -0.06883 1.67363 D4 -2.51015 -0.00033 0.00544 -0.04636 -0.04056 -2.55071 D5 1.62575 -0.00074 0.00156 -0.06372 -0.06201 1.56374 D6 -0.40068 -0.00013 0.00183 -0.07219 -0.07027 -0.47095 D7 1.77949 0.00002 0.00532 -0.04286 -0.03736 1.74213 D8 -0.36780 -0.00038 0.00144 -0.06022 -0.05881 -0.42660 D9 -2.39422 0.00023 0.00171 -0.06869 -0.06707 -2.46130 D10 -0.27928 0.00021 -0.01758 -0.01556 -0.03270 -0.31198 D11 -2.41110 -0.00070 -0.01717 -0.02526 -0.04210 -2.45320 D12 1.85959 -0.00076 -0.01792 -0.03310 -0.05092 1.80866 D13 1.86577 0.00018 -0.02212 -0.01152 -0.03348 1.83229 D14 -0.26605 -0.00073 -0.02171 -0.02121 -0.04287 -0.30892 D15 -2.27855 -0.00079 -0.02247 -0.02906 -0.05170 -2.33025 D16 -2.43419 0.00111 -0.01659 -0.01561 -0.03182 -2.46601 D17 1.71717 0.00020 -0.01619 -0.02531 -0.04121 1.67596 D18 -0.29533 0.00014 -0.01694 -0.03315 -0.05004 -0.34537 D19 0.55669 0.00000 0.00425 0.05864 0.06267 0.61935 D20 -2.61027 -0.00009 0.00240 0.06285 0.06507 -2.54520 D21 2.69098 0.00080 0.00815 0.06831 0.07639 2.76737 D22 -0.47597 0.00072 0.00630 0.07252 0.07879 -0.39718 D23 -1.56523 -0.00026 0.00496 0.08271 0.08757 -1.47766 D24 1.55100 -0.00035 0.00311 0.08692 0.08997 1.64098 D25 -0.02871 -0.00024 0.00441 -0.00731 -0.00309 -0.03180 D26 3.10366 -0.00006 -0.00183 0.00393 0.00214 3.10580 D27 3.13989 -0.00015 0.00638 -0.01170 -0.00556 3.13433 D28 -0.01092 0.00003 0.00013 -0.00046 -0.00034 -0.01126 D29 -0.64936 0.00069 -0.01916 -0.05930 -0.07806 -0.72743 D30 1.51407 -0.00080 -0.01210 -0.08890 -0.10101 1.41306 D31 -2.75146 -0.00036 -0.00926 -0.08568 -0.09458 -2.84604 D32 2.50089 0.00053 -0.01329 -0.06985 -0.08297 2.41791 D33 -1.61886 -0.00097 -0.00623 -0.09945 -0.10592 -1.72478 D34 0.39879 -0.00053 -0.00338 -0.09623 -0.09949 0.29930 D35 0.77388 -0.00073 0.02509 0.06899 0.09390 0.86778 D36 2.91422 -0.00071 0.02406 0.07700 0.10084 3.01506 D37 -1.35986 -0.00077 0.02728 0.08499 0.11236 -1.24750 D38 -1.38104 0.00070 0.01605 0.09725 0.11336 -1.26768 D39 0.75930 0.00073 0.01502 0.10525 0.12030 0.87960 D40 2.76841 0.00067 0.01825 0.11325 0.13182 2.90023 D41 2.88288 0.00068 0.01519 0.09865 0.11366 2.99654 D42 -1.25997 0.00071 0.01416 0.10665 0.12060 -1.13937 D43 0.74914 0.00065 0.01738 0.11464 0.13212 0.88126 Item Value Threshold Converged? Maximum Force 0.006576 0.000450 NO RMS Force 0.001073 0.000300 NO Maximum Displacement 0.250582 0.001800 NO RMS Displacement 0.059193 0.001200 NO Predicted change in Energy=-4.451048D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.060040 -0.201661 -0.156867 2 6 0 0.438642 -0.266548 0.203606 3 6 0 1.206018 0.952141 -0.219623 4 6 0 0.648180 2.166551 -0.177976 5 6 0 -0.777468 2.316394 0.258443 6 6 0 -1.643358 1.207979 -0.349940 7 1 0 -1.639186 -0.722827 0.631558 8 1 0 0.873311 -1.182199 -0.234585 9 1 0 2.231350 0.785930 -0.533958 10 1 0 1.179097 3.073291 -0.444210 11 1 0 -0.842552 2.301826 1.361784 12 1 0 -2.649269 1.257442 0.081225 13 1 0 -1.175165 3.306772 -0.045184 14 1 0 -1.762026 1.395326 -1.437774 15 1 0 -1.240036 -0.788615 -1.078771 16 1 0 0.539595 -0.350519 1.304862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542789 0.000000 3 C 2.543662 1.501064 0.000000 4 C 2.920084 2.471737 1.337053 0.000000 5 C 2.567670 2.855437 2.454374 1.498462 0.000000 6 C 1.537733 2.610626 2.863805 2.489896 1.532475 7 H 1.108439 2.169954 3.409577 3.773048 3.180980 8 H 2.169179 1.104249 2.160169 3.356787 3.899783 9 H 3.456990 2.205791 1.085236 2.130556 3.467450 10 H 3.977639 3.481733 2.133176 1.083943 2.212412 11 H 2.936162 3.095057 2.918756 2.147426 1.105355 12 H 2.170557 3.445681 3.879040 3.430282 2.157875 13 H 3.512097 3.928725 3.353319 2.154605 1.109594 14 H 2.164226 3.209188 3.238763 2.826831 2.166766 15 H 1.107619 2.176006 3.122747 3.620745 3.412212 16 H 2.172013 1.109058 2.113078 2.923396 3.153105 6 7 8 9 10 6 C 0.000000 7 H 2.165956 0.000000 8 H 3.472734 2.697010 0.000000 9 H 3.901968 4.314605 2.409860 0.000000 10 H 3.384455 4.848764 4.271610 2.519387 0.000000 11 H 2.183528 3.211913 4.198930 3.916715 2.818482 12 H 1.095539 2.290109 4.296528 4.941782 4.269634 13 H 2.171869 4.112294 4.937913 4.265898 2.399226 14 H 1.110209 2.963747 3.877666 4.139480 3.528873 15 H 2.163389 1.757519 2.309500 3.850523 4.600999 16 H 3.151598 2.310636 1.781280 2.744961 3.897524 11 12 13 14 15 11 H 0.000000 12 H 2.448427 0.000000 13 H 1.760712 2.527590 0.000000 14 H 3.082970 1.764531 2.436666 0.000000 15 H 3.957920 2.741875 4.224299 2.273973 0.000000 16 H 2.991405 3.775140 4.258967 3.983401 3.006779 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 0.937775 1.107166 0.075582 2 6 0 1.411495 -0.323651 -0.253885 3 6 0 0.445439 -1.386065 0.183386 4 6 0 -0.874763 -1.181673 0.128614 5 6 0 -1.404776 0.140236 -0.337254 6 6 0 -0.578824 1.287357 0.254691 7 1 0 1.286649 1.791110 -0.723884 8 1 0 2.407932 -0.483387 0.194404 9 1 0 0.882849 -2.320831 0.518981 10 1 0 -1.604120 -1.934579 0.404483 11 1 0 -1.400873 0.185378 -1.441679 12 1 0 -0.897809 2.233028 -0.197150 13 1 0 -2.468155 0.258430 -0.043223 14 1 0 -0.798964 1.371512 1.339596 15 1 0 1.446975 1.458360 0.994384 16 1 0 1.527442 -0.419236 -1.352716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6314887 4.5886726 2.5717973 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 146.4828158115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999728 -0.002226 0.001107 0.023180 Ang= -2.67 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) = -0.161724695343E-02 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9999 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 -0.002687573 -0.003404686 0.001615867 2 6 -0.002908692 0.003937431 -0.001855673 3 6 0.001070572 -0.001087101 -0.000814643 4 6 0.001347930 -0.000852979 0.001906228 5 6 -0.000500189 0.006457569 -0.003138574 6 6 0.003487954 -0.001900290 -0.003059981 7 1 0.001095911 -0.000115676 0.000310415 8 1 0.001255417 -0.000364802 0.000489001 9 1 0.000264890 -0.000037842 -0.000220786 10 1 0.000007123 0.000170537 -0.000483410 11 1 0.000787436 -0.001481928 0.001754767 12 1 -0.005007926 -0.000337183 0.001411768 13 1 -0.000031079 -0.000441425 0.000267847 14 1 0.000293835 0.000833981 0.000857328 15 1 0.001038736 0.000512711 -0.000275707 16 1 0.000485655 -0.001888318 0.001235552 ------------------------------------------------------------------- Cartesian Forces: Max 0.006457569 RMS 0.001937560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005138615 RMS 0.000892204 Search for a local minimum. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 32 33 DE= -3.86D-04 DEPred=-4.45D-04 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 5.10D-01 DXNew= 1.3505D+00 1.5312D+00 Trust test= 8.67D-01 RLast= 5.10D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 0 -1 1 1 1 0 -1 1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 1 0 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00137 0.00285 0.00733 0.01493 0.01646 Eigenvalues --- 0.02297 0.02732 0.03109 0.03447 0.03865 Eigenvalues --- 0.04467 0.05334 0.05792 0.07217 0.08432 Eigenvalues --- 0.09144 0.09426 0.10443 0.10983 0.11621 Eigenvalues --- 0.12115 0.13073 0.14086 0.16266 0.18900 Eigenvalues --- 0.19853 0.24043 0.25548 0.26570 0.27562 Eigenvalues --- 0.29886 0.32713 0.34785 0.45561 0.52050 Eigenvalues --- 0.55427 0.58705 0.61490 0.67947 0.74811 Eigenvalues --- 0.79079 1.19715 RFO step: Lambda=-5.09098540D-04 EMin= 1.37393814D-03 Quartic linear search produced a step of 0.01091. Iteration 1 RMS(Cart)= 0.01905652 RMS(Int)= 0.00024750 Iteration 2 RMS(Cart)= 0.00026378 RMS(Int)= 0.00009981 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91545 -0.00013 0.00005 -0.00194 -0.00189 2.91356 R2 2.90589 0.00174 0.00004 0.00900 0.00905 2.91495 R3 2.09465 -0.00030 0.00007 -0.00241 -0.00234 2.09230 R4 2.09310 -0.00021 -0.00010 -0.01875 -0.01885 2.07425 R5 2.83660 0.00023 0.00003 -0.00434 -0.00433 2.83227 R6 2.08673 0.00060 -0.00008 0.00297 0.00289 2.08961 R7 2.09582 0.00141 0.00001 0.01246 0.01246 2.10828 R8 2.52666 0.00051 0.00001 -0.00505 -0.00504 2.52162 R9 2.05080 0.00032 0.00000 0.00267 0.00267 2.05347 R10 2.83168 0.00128 0.00004 0.01159 0.01165 2.84333 R11 2.04835 0.00026 -0.00002 0.00172 0.00170 2.05005 R12 2.89596 0.00329 -0.00002 0.00880 0.00878 2.90474 R13 2.08882 0.00172 -0.00003 0.00909 0.00906 2.09787 R14 2.09683 -0.00046 0.00005 0.00292 0.00298 2.09981 R15 2.07027 0.00514 0.00002 0.01651 0.01653 2.08680 R16 2.09799 -0.00073 -0.00001 -0.00071 -0.00071 2.09728 A1 2.02237 -0.00094 -0.00011 -0.00200 -0.00234 2.02004 A2 1.89820 -0.00032 0.00001 -0.00816 -0.00813 1.89007 A3 1.90715 -0.00025 0.00001 -0.01547 -0.01534 1.89181 A4 1.89877 0.00114 0.00006 0.01013 0.01025 1.90902 A5 1.89614 0.00020 0.00007 0.00573 0.00575 1.90189 A6 1.83171 0.00028 -0.00004 0.01132 0.01111 1.84282 A7 1.97859 0.00148 -0.00012 0.01878 0.01841 1.99700 A8 1.90132 0.00022 0.00006 0.00511 0.00521 1.90653 A9 1.90034 -0.00022 -0.00007 0.00292 0.00285 1.90319 A10 1.93917 -0.00123 0.00021 -0.00361 -0.00348 1.93569 A11 1.87015 0.00029 -0.00015 -0.00647 -0.00669 1.86346 A12 1.87069 -0.00065 0.00008 -0.01900 -0.01897 1.85171 A13 2.11220 -0.00009 -0.00011 0.00407 0.00372 2.11592 A14 2.02676 0.00008 0.00003 -0.00536 -0.00522 2.02154 A15 2.14399 0.00001 0.00008 0.00122 0.00142 2.14541 A16 2.09075 0.00009 -0.00025 0.00899 0.00849 2.09924 A17 2.15051 -0.00006 0.00011 -0.00278 -0.00260 2.14791 A18 2.04192 -0.00003 0.00014 -0.00615 -0.00594 2.03598 A19 1.92796 -0.00025 -0.00018 0.01094 0.01024 1.93821 A20 1.92348 -0.00067 -0.00002 -0.01952 -0.01947 1.90400 A21 1.92896 0.00062 0.00019 0.01175 0.01187 1.94083 A22 1.93207 -0.00045 -0.00009 -0.02171 -0.02177 1.91030 A23 1.91179 0.00035 0.00013 0.00723 0.00730 1.91910 A24 1.83776 0.00043 -0.00003 0.01127 0.01134 1.84909 A25 1.98106 0.00026 -0.00028 0.00929 0.00878 1.98984 A26 1.91801 -0.00054 0.00011 -0.00105 -0.00095 1.91705 A27 1.89470 0.00061 -0.00001 -0.01066 -0.01058 1.88412 A28 1.90700 0.00067 0.00016 0.00431 0.00458 1.91157 A29 1.90428 -0.00096 0.00000 -0.00359 -0.00356 1.90071 A30 1.85446 -0.00008 0.00003 0.00106 0.00105 1.85550 D1 -0.40613 -0.00002 -0.00043 0.03158 0.03122 -0.37492 D2 -2.57487 0.00036 -0.00066 0.01909 0.01836 -2.55650 D3 1.67363 0.00113 -0.00075 0.03732 0.03656 1.71018 D4 -2.55071 -0.00061 -0.00044 0.02613 0.02580 -2.52491 D5 1.56374 -0.00023 -0.00068 0.01363 0.01295 1.57669 D6 -0.47095 0.00055 -0.00077 0.03186 0.03114 -0.43981 D7 1.74213 -0.00064 -0.00041 0.02526 0.02493 1.76706 D8 -0.42660 -0.00026 -0.00064 0.01276 0.01208 -0.41452 D9 -2.46130 0.00051 -0.00073 0.03099 0.03027 -2.43102 D10 -0.31198 0.00013 -0.00036 0.00021 -0.00003 -0.31201 D11 -2.45320 -0.00052 -0.00046 -0.01120 -0.01158 -2.46477 D12 1.80866 -0.00047 -0.00056 -0.00587 -0.00640 1.80226 D13 1.83229 -0.00005 -0.00037 -0.00396 -0.00430 1.82799 D14 -0.30892 -0.00070 -0.00047 -0.01537 -0.01585 -0.32478 D15 -2.33025 -0.00066 -0.00056 -0.01004 -0.01067 -2.34092 D16 -2.46601 0.00098 -0.00035 0.01758 0.01736 -2.44865 D17 1.67596 0.00032 -0.00045 0.00617 0.00581 1.68177 D18 -0.34537 0.00037 -0.00055 0.01150 0.01099 -0.33438 D19 0.61935 0.00029 0.00068 -0.03199 -0.03143 0.58792 D20 -2.54520 0.00031 0.00071 -0.03537 -0.03477 -2.57997 D21 2.76737 0.00074 0.00083 -0.01410 -0.01334 2.75403 D22 -0.39718 0.00076 0.00086 -0.01747 -0.01668 -0.41386 D23 -1.47766 -0.00054 0.00096 -0.04266 -0.04168 -1.51933 D24 1.64098 -0.00051 0.00098 -0.04603 -0.04501 1.59597 D25 -0.03180 0.00006 -0.00003 -0.00259 -0.00273 -0.03453 D26 3.10580 0.00031 0.00002 0.01323 0.01323 3.11903 D27 3.13433 0.00003 -0.00006 0.00110 0.00093 3.13526 D28 -0.01126 0.00028 0.00000 0.01692 0.01689 0.00564 D29 -0.72743 0.00081 -0.00085 0.04110 0.04033 -0.68710 D30 1.41306 -0.00039 -0.00110 0.00781 0.00677 1.41983 D31 -2.84604 0.00011 -0.00103 0.01689 0.01586 -2.83018 D32 2.41791 0.00057 -0.00091 0.02624 0.02536 2.44327 D33 -1.72478 -0.00062 -0.00116 -0.00705 -0.00820 -1.73298 D34 0.29930 -0.00012 -0.00109 0.00204 0.00089 0.30019 D35 0.86778 -0.00066 0.00102 -0.03872 -0.03770 0.83009 D36 3.01506 -0.00067 0.00110 -0.03036 -0.02924 2.98582 D37 -1.24750 -0.00093 0.00123 -0.02871 -0.02744 -1.27494 D38 -1.26768 0.00067 0.00124 -0.00667 -0.00545 -1.27313 D39 0.87960 0.00066 0.00131 0.00169 0.00301 0.88261 D40 2.90023 0.00040 0.00144 0.00334 0.00480 2.90503 D41 2.99654 0.00020 0.00124 -0.01213 -0.01088 2.98566 D42 -1.13937 0.00018 0.00132 -0.00377 -0.00242 -1.14179 D43 0.88126 -0.00008 0.00144 -0.00212 -0.00062 0.88064 Item Value Threshold Converged? Maximum Force 0.005139 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.062758 0.001800 NO RMS Displacement 0.019010 0.001200 NO Predicted change in Energy=-2.603862D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067842 -0.204775 -0.152241 2 6 0 0.435254 -0.266835 0.185338 3 6 0 1.209830 0.954115 -0.209172 4 6 0 0.657073 2.167882 -0.166650 5 6 0 -0.782205 2.332183 0.240019 6 6 0 -1.653122 1.209212 -0.345799 7 1 0 -1.625820 -0.726832 0.649011 8 1 0 0.873196 -1.175469 -0.267795 9 1 0 2.242590 0.785406 -0.502006 10 1 0 1.195926 3.073072 -0.425781 11 1 0 -0.850892 2.313564 1.347883 12 1 0 -2.664917 1.259419 0.093748 13 1 0 -1.177980 3.321928 -0.073775 14 1 0 -1.777532 1.381781 -1.435050 15 1 0 -1.242639 -0.791129 -1.063535 16 1 0 0.556174 -0.382238 1.288398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541787 0.000000 3 C 2.556180 1.498775 0.000000 4 C 2.933435 2.470010 1.334384 0.000000 5 C 2.582946 2.870556 2.463544 1.504625 0.000000 6 C 1.542523 2.611922 2.877540 2.507617 1.537121 7 H 1.107199 2.162086 3.406314 3.775748 3.199458 8 H 2.173300 1.105776 2.156824 3.351857 3.911758 9 H 3.473003 2.201390 1.086650 2.130157 3.477428 10 H 3.992962 3.479521 2.130045 1.084841 2.214771 11 H 2.939298 3.108720 2.918749 2.142193 1.110147 12 H 2.180601 3.456717 3.898542 3.453799 2.171824 13 H 3.529294 3.943207 3.365487 2.169761 1.111170 14 H 2.160189 3.200002 3.257300 2.855538 2.167901 15 H 1.097644 2.156361 3.128964 3.628919 3.415601 16 H 2.178156 1.115652 2.110882 2.937764 3.202879 6 7 8 9 10 6 C 0.000000 7 H 2.176847 0.000000 8 H 3.474921 2.699425 0.000000 9 H 3.921808 4.310023 2.403149 0.000000 10 H 3.405502 4.853524 4.263709 2.516889 0.000000 11 H 2.175253 3.214490 4.213817 3.914969 2.812863 12 H 1.104287 2.309379 4.310178 4.966208 4.297133 13 H 2.182504 4.137081 4.946873 4.279909 2.412730 14 H 1.109831 2.968598 3.863726 4.169846 3.566587 15 H 2.164487 1.756069 2.292963 3.866212 4.613608 16 H 3.175579 2.299708 1.775234 2.722671 3.909841 11 12 13 14 15 11 H 0.000000 12 H 2.444333 0.000000 13 H 1.773385 2.548134 0.000000 14 H 3.077596 1.771904 2.444729 0.000000 15 H 3.950636 2.750804 4.230962 2.268407 0.000000 16 H 3.041500 3.807578 4.310876 3.996888 2.989065 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 0.925018 1.127892 0.067396 2 6 0 1.417199 -0.301359 -0.236097 3 6 0 0.466474 -1.384508 0.175286 4 6 0 -0.854424 -1.203607 0.119750 5 6 0 -1.421158 0.119208 -0.319419 6 6 0 -0.598651 1.287681 0.247057 7 1 0 1.270955 1.794635 -0.746035 8 1 0 2.410041 -0.450840 0.227217 9 1 0 0.921815 -2.319123 0.491462 10 1 0 -1.569181 -1.973440 0.390598 11 1 0 -1.415351 0.166480 -1.428544 12 1 0 -0.933440 2.232996 -0.215268 13 1 0 -2.484925 0.221577 -0.015083 14 1 0 -0.807121 1.380873 1.333142 15 1 0 1.430473 1.482887 0.974763 16 1 0 1.569994 -0.407879 -1.336091 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6085302 4.5744292 2.5475353 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 146.2740973573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000614 -0.000227 -0.007459 Ang= 0.86 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) = -0.168512662222E-02 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9999 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 0.000251587 0.002414112 0.004948341 2 6 -0.000127661 0.001462590 0.003354748 3 6 0.001286379 -0.002943351 -0.001181794 4 6 -0.004734050 0.003394169 -0.000025510 5 6 0.001205332 0.000976349 -0.000300586 6 6 0.002848391 -0.002076913 -0.002635859 7 1 -0.000231622 0.000441655 0.000167095 8 1 0.000421738 0.000073448 -0.000193166 9 1 -0.000110020 0.000339203 -0.000182955 10 1 -0.000150479 0.000137690 0.000237470 11 1 0.000521032 0.000227788 0.000051682 12 1 -0.000172697 -0.000242803 0.000001632 13 1 0.001190630 -0.002569075 0.000330774 14 1 -0.000151320 0.001220865 0.000895118 15 1 -0.001507108 -0.001705982 -0.004255490 16 1 -0.000540132 -0.001149744 -0.001211499 ------------------------------------------------------------------- Cartesian Forces: Max 0.004948341 RMS 0.001763578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004684352 RMS 0.000916099 Search for a local minimum. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 DE= -6.79D-05 DEPred=-2.60D-04 R= 2.61D-01 Trust test= 2.61D-01 RLast= 1.55D-01 DXMaxT set to 1.35D+00 ITU= 0 1 1 1 0 -1 1 1 1 0 -1 1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 1 0 0 0 0 1 0 0 0 0 1 0 Eigenvalues --- 0.00099 0.00267 0.00731 0.01492 0.01761 Eigenvalues --- 0.02592 0.03025 0.03176 0.03673 0.04130 Eigenvalues --- 0.04599 0.05365 0.06237 0.07675 0.08482 Eigenvalues --- 0.09144 0.09409 0.10339 0.11017 0.11616 Eigenvalues --- 0.12977 0.13170 0.14776 0.16714 0.18489 Eigenvalues --- 0.19870 0.24424 0.25563 0.26141 0.27553 Eigenvalues --- 0.28230 0.33150 0.34804 0.45934 0.52244 Eigenvalues --- 0.55719 0.59474 0.62405 0.70390 0.75652 Eigenvalues --- 0.80446 1.20083 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 RFO step: Lambda=-1.30438633D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.58070 0.41930 Iteration 1 RMS(Cart)= 0.05178289 RMS(Int)= 0.00137428 Iteration 2 RMS(Cart)= 0.00178010 RMS(Int)= 0.00042419 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00042419 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91356 0.00009 0.00079 0.00285 0.00399 2.91754 R2 2.91495 -0.00178 -0.00380 -0.00004 -0.00379 2.91116 R3 2.09230 0.00003 0.00098 -0.00665 -0.00567 2.08664 R4 2.07425 0.00468 0.00790 0.00501 0.01291 2.08716 R5 2.83227 0.00047 0.00181 0.00223 0.00415 2.83643 R6 2.08961 0.00019 -0.00121 0.00356 0.00235 2.09196 R7 2.10828 -0.00114 -0.00523 0.00096 -0.00427 2.10401 R8 2.52162 0.00274 0.00211 0.00024 0.00235 2.52397 R9 2.05347 -0.00011 -0.00112 -0.00003 -0.00115 2.05232 R10 2.84333 -0.00394 -0.00488 0.00221 -0.00279 2.84054 R11 2.05005 -0.00002 -0.00071 -0.00045 -0.00116 2.04889 R12 2.90474 -0.00076 -0.00368 0.00436 0.00029 2.90503 R13 2.09787 0.00002 -0.00380 0.00460 0.00081 2.09868 R14 2.09981 -0.00281 -0.00125 -0.00855 -0.00980 2.09001 R15 2.08680 0.00015 -0.00693 0.00978 0.00285 2.08965 R16 2.09728 -0.00067 0.00030 -0.00127 -0.00097 2.09631 A1 2.02004 -0.00018 0.00098 -0.01870 -0.01866 2.00137 A2 1.89007 0.00023 0.00341 0.00801 0.01158 1.90165 A3 1.89181 0.00078 0.00643 -0.00522 0.00152 1.89333 A4 1.90902 -0.00011 -0.00430 0.01190 0.00808 1.91710 A5 1.90189 -0.00082 -0.00241 -0.00037 -0.00267 1.89922 A6 1.84282 0.00014 -0.00466 0.00648 0.00172 1.84454 A7 1.99700 -0.00090 -0.00772 -0.00538 -0.01377 1.98323 A8 1.90653 0.00042 -0.00219 -0.00103 -0.00306 1.90347 A9 1.90319 -0.00011 -0.00120 0.00735 0.00636 1.90955 A10 1.93569 -0.00029 0.00146 -0.00417 -0.00243 1.93326 A11 1.86346 0.00128 0.00281 0.01300 0.01598 1.87944 A12 1.85171 -0.00036 0.00796 -0.00965 -0.00175 1.84996 A13 2.11592 -0.00024 -0.00156 -0.00927 -0.01182 2.10411 A14 2.02154 0.00048 0.00219 0.00513 0.00781 2.02935 A15 2.14541 -0.00024 -0.00060 0.00422 0.00411 2.14952 A16 2.09924 -0.00022 -0.00356 -0.01422 -0.01900 2.08024 A17 2.14791 0.00036 0.00109 0.00744 0.00915 2.15705 A18 2.03598 -0.00014 0.00249 0.00664 0.00975 2.04573 A19 1.93821 -0.00009 -0.00429 -0.02760 -0.03343 1.90478 A20 1.90400 -0.00006 0.00816 -0.00190 0.00680 1.91080 A21 1.94083 -0.00036 -0.00498 0.01400 0.00953 1.95036 A22 1.91030 0.00061 0.00913 -0.00052 0.00868 1.91898 A23 1.91910 -0.00018 -0.00306 0.01067 0.00848 1.92758 A24 1.84909 0.00010 -0.00475 0.00681 0.00167 1.85076 A25 1.98984 0.00090 -0.00368 -0.01001 -0.01537 1.97447 A26 1.91705 -0.00095 0.00040 -0.00246 -0.00163 1.91542 A27 1.88412 0.00110 0.00443 0.00982 0.01480 1.89892 A28 1.91157 -0.00001 -0.00192 0.00200 0.00069 1.91226 A29 1.90071 -0.00111 0.00149 0.00143 0.00330 1.90401 A30 1.85550 0.00002 -0.00044 0.00003 -0.00066 1.85484 D1 -0.37492 -0.00035 -0.01309 -0.02736 -0.04024 -0.41516 D2 -2.55650 0.00037 -0.00770 -0.01702 -0.02463 -2.58113 D3 1.71018 0.00062 -0.01533 -0.00900 -0.02435 1.68583 D4 -2.52491 -0.00026 -0.01082 -0.03612 -0.04665 -2.57155 D5 1.57669 0.00045 -0.00543 -0.02577 -0.03103 1.54566 D6 -0.43981 0.00071 -0.01306 -0.01775 -0.03076 -0.47056 D7 1.76706 -0.00095 -0.01045 -0.04514 -0.05546 1.71160 D8 -0.41452 -0.00023 -0.00507 -0.03479 -0.03985 -0.45437 D9 -2.43102 0.00002 -0.01269 -0.02677 -0.03957 -2.47060 D10 -0.31201 -0.00002 0.00001 -0.04080 -0.04040 -0.35241 D11 -2.46477 0.00007 0.00485 -0.03426 -0.02911 -2.49388 D12 1.80226 -0.00007 0.00268 -0.03844 -0.03571 1.76655 D13 1.82799 0.00007 0.00180 -0.03426 -0.03228 1.79571 D14 -0.32478 0.00016 0.00665 -0.02772 -0.02099 -0.34577 D15 -2.34092 0.00002 0.00448 -0.03190 -0.02759 -2.36852 D16 -2.44865 -0.00027 -0.00728 -0.02028 -0.02730 -2.47595 D17 1.68177 -0.00018 -0.00244 -0.01374 -0.01601 1.66576 D18 -0.33438 -0.00032 -0.00461 -0.01792 -0.02261 -0.35699 D19 0.58792 0.00032 0.01318 0.05325 0.06622 0.65413 D20 -2.57997 0.00032 0.01458 0.05657 0.07114 -2.50883 D21 2.75403 -0.00005 0.00560 0.04437 0.04985 2.80388 D22 -0.41386 -0.00005 0.00699 0.04769 0.05478 -0.35908 D23 -1.51933 0.00010 0.01747 0.03812 0.05557 -1.46377 D24 1.59597 0.00010 0.01887 0.04143 0.06049 1.65646 D25 -0.03453 0.00013 0.00114 0.00064 0.00204 -0.03249 D26 3.11903 -0.00005 -0.00555 0.01475 0.00966 3.12869 D27 3.13526 0.00012 -0.00039 -0.00292 -0.00327 3.13199 D28 0.00564 -0.00006 -0.00708 0.01120 0.00435 0.00999 D29 -0.68710 -0.00050 -0.01691 -0.06618 -0.08242 -0.76952 D30 1.41983 0.00017 -0.00284 -0.08549 -0.08822 1.33161 D31 -2.83018 0.00005 -0.00665 -0.07022 -0.07634 -2.90652 D32 2.44327 -0.00033 -0.01063 -0.07940 -0.08955 2.35372 D33 -1.73298 0.00034 0.00344 -0.09871 -0.09535 -1.82834 D34 0.30019 0.00022 -0.00037 -0.08344 -0.08347 0.21672 D35 0.83009 0.00110 0.01581 0.08823 0.10389 0.93398 D36 2.98582 0.00050 0.01226 0.07932 0.09139 3.07721 D37 -1.27494 -0.00011 0.01151 0.08126 0.09283 -1.18211 D38 -1.27313 0.00082 0.00229 0.10851 0.11100 -1.16213 D39 0.88261 0.00022 -0.00126 0.09961 0.09850 0.98110 D40 2.90503 -0.00038 -0.00201 0.10155 0.09994 3.00497 D41 2.98566 0.00045 0.00456 0.09451 0.09894 3.08460 D42 -1.14179 -0.00015 0.00101 0.08561 0.08643 -1.05536 D43 0.88064 -0.00075 0.00026 0.08755 0.08787 0.96851 Item Value Threshold Converged? Maximum Force 0.004684 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.218677 0.001800 NO RMS Displacement 0.052385 0.001200 NO Predicted change in Energy=-2.310381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070671 -0.202393 -0.149289 2 6 0 0.427830 -0.249708 0.219322 3 6 0 1.197754 0.955633 -0.235969 4 6 0 0.644566 2.170577 -0.193529 5 6 0 -0.775957 2.313250 0.276804 6 6 0 -1.633964 1.214251 -0.370686 7 1 0 -1.649948 -0.717383 0.637148 8 1 0 0.871910 -1.177099 -0.190836 9 1 0 2.214763 0.777441 -0.572762 10 1 0 1.158982 3.074894 -0.498713 11 1 0 -0.811124 2.219113 1.382822 12 1 0 -2.666344 1.271281 0.021391 13 1 0 -1.186949 3.312816 0.041944 14 1 0 -1.704663 1.404454 -1.461288 15 1 0 -1.223820 -0.794433 -1.069017 16 1 0 0.534730 -0.321410 1.325249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543897 0.000000 3 C 2.548390 1.500973 0.000000 4 C 2.928307 2.464791 1.335630 0.000000 5 C 2.568438 2.832166 2.449816 1.503148 0.000000 6 C 1.540518 2.596590 2.846692 2.477426 1.537276 7 H 1.104200 2.170359 3.416244 3.780889 3.174657 8 H 2.173799 1.107019 2.157953 3.355388 3.888020 9 H 3.454487 2.208067 1.086043 2.133112 3.467691 10 H 3.979204 3.478956 2.135838 1.084228 2.219351 11 H 2.877224 2.997302 2.872709 2.146223 1.110574 12 H 2.178766 3.453477 3.885502 3.437593 2.173591 13 H 3.522327 3.915425 3.364574 2.171314 1.105986 14 H 2.169158 3.179344 3.182274 2.777235 2.170109 15 H 1.104475 2.164369 3.101729 3.612289 3.416067 16 H 2.183058 1.113393 2.123168 2.920402 3.123872 6 7 8 9 10 6 C 0.000000 7 H 2.178806 0.000000 8 H 3.468474 2.693820 0.000000 9 H 3.878702 4.316754 2.401947 0.000000 10 H 3.358411 4.854032 4.272779 2.529515 0.000000 11 H 2.182110 3.143670 4.104054 3.880557 2.855496 12 H 1.105797 2.316680 4.307999 4.941872 4.261062 13 H 2.184962 4.100139 4.944940 4.286914 2.419155 14 H 1.109319 2.984731 3.862279 4.067496 3.452156 15 H 2.165801 1.760262 2.304284 3.813254 4.579812 16 H 3.152409 2.324455 1.773248 2.762686 3.905306 11 12 13 14 15 11 H 0.000000 12 H 2.488719 0.000000 13 H 1.770703 2.521289 0.000000 14 H 3.090477 1.772260 2.483864 0.000000 15 H 3.906826 2.745367 4.255007 2.284774 0.000000 16 H 2.875569 3.805731 4.221215 3.969670 3.008116 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.080285 0.979124 0.076318 2 6 0 1.341619 -0.503442 -0.266203 3 6 0 0.252496 -1.428213 0.193718 4 6 0 -1.027792 -1.052563 0.133239 5 6 0 -1.364670 0.325963 -0.362374 6 6 0 -0.403585 1.340560 0.278038 7 1 0 1.515927 1.612568 -0.716287 8 1 0 2.318414 -0.805746 0.158032 9 1 0 0.568965 -2.404434 0.549146 10 1 0 -1.853478 -1.684376 0.440820 11 1 0 -1.266040 0.356368 -1.468141 12 1 0 -0.601751 2.348193 -0.132074 13 1 0 -2.414315 0.595647 -0.141643 14 1 0 -0.612083 1.401162 1.365901 15 1 0 1.636193 1.228880 0.997434 16 1 0 1.438045 -0.616828 -1.369602 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6477997 4.5793669 2.5933557 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 146.5533168132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997210 -0.002264 0.001824 0.074590 Ang= -8.56 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) = -0.175779009288E-02 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9999 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 0.001515183 0.001243334 0.000445056 2 6 -0.000013251 -0.000330653 0.000434999 3 6 0.001729833 -0.002671434 -0.000076288 4 6 -0.001884787 0.002945545 0.000942104 5 6 0.000975053 0.000620883 -0.001131399 6 6 -0.001552663 -0.001423363 0.000335062 7 1 -0.000176496 0.000137566 0.000940451 8 1 0.000304404 0.000375364 0.000265120 9 1 -0.000355301 0.000155395 -0.000075653 10 1 -0.000048995 -0.000177150 0.000389438 11 1 0.000089296 0.000128456 -0.000464055 12 1 0.000172002 -0.000152775 -0.000413087 13 1 0.000421223 -0.000730557 -0.000384780 14 1 0.000076797 0.000662927 0.001013368 15 1 -0.000745590 -0.000406606 -0.001279152 16 1 -0.000506709 -0.000376933 -0.000941183 ------------------------------------------------------------------- Cartesian Forces: Max 0.002945545 RMS 0.000943967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002713268 RMS 0.000485622 Search for a local minimum. Step number 35 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 DE= -7.27D-05 DEPred=-2.31D-04 R= 3.15D-01 Trust test= 3.15D-01 RLast= 4.19D-01 DXMaxT set to 1.35D+00 ITU= 0 0 1 1 1 0 -1 1 1 1 0 -1 1 0 0 0 -1 0 -1 0 ITU= -1 0 0 1 0 0 0 0 1 0 0 0 0 1 0 Eigenvalues --- 0.00214 0.00332 0.00735 0.01490 0.01754 Eigenvalues --- 0.02466 0.02847 0.03151 0.03689 0.04045 Eigenvalues --- 0.04529 0.05292 0.06204 0.07527 0.08284 Eigenvalues --- 0.08978 0.09350 0.10156 0.10996 0.11611 Eigenvalues --- 0.12605 0.13223 0.14643 0.16149 0.17852 Eigenvalues --- 0.19803 0.24389 0.25162 0.25611 0.27071 Eigenvalues --- 0.27686 0.33136 0.34746 0.44837 0.51979 Eigenvalues --- 0.55303 0.59184 0.61800 0.71147 0.74618 Eigenvalues --- 0.80396 1.19777 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 RFO step: Lambda=-4.20637803D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49961 0.36736 0.13304 Iteration 1 RMS(Cart)= 0.03354848 RMS(Int)= 0.00054607 Iteration 2 RMS(Cart)= 0.00070459 RMS(Int)= 0.00004230 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00004230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91754 0.00002 -0.00174 -0.00028 -0.00208 2.91547 R2 2.91116 -0.00033 0.00069 -0.00127 -0.00059 2.91056 R3 2.08664 0.00070 0.00315 -0.00106 0.00209 2.08872 R4 2.08716 0.00139 -0.00395 0.00620 0.00225 2.08941 R5 2.83643 0.00009 -0.00150 -0.00020 -0.00171 2.83472 R6 2.09196 -0.00029 -0.00156 0.00188 0.00032 2.09228 R7 2.10401 -0.00096 0.00048 -0.00191 -0.00143 2.10258 R8 2.52397 0.00271 -0.00051 0.00173 0.00123 2.52520 R9 2.05232 -0.00033 0.00022 -0.00023 -0.00001 2.05231 R10 2.84054 -0.00116 -0.00015 -0.00242 -0.00257 2.83797 R11 2.04889 -0.00028 0.00035 0.00027 0.00062 2.04952 R12 2.90503 0.00023 -0.00131 0.00218 0.00092 2.90595 R13 2.09868 -0.00048 -0.00161 0.00194 0.00033 2.09901 R14 2.09001 -0.00074 0.00451 -0.00366 0.00084 2.09085 R15 2.08965 -0.00031 -0.00363 0.00400 0.00037 2.09002 R16 2.09631 -0.00089 0.00058 -0.00144 -0.00087 2.09544 A1 2.00137 0.00065 0.00965 0.00128 0.01098 2.01235 A2 1.90165 -0.00042 -0.00471 0.00291 -0.00182 1.89983 A3 1.89333 0.00036 0.00128 -0.00240 -0.00107 1.89226 A4 1.91710 -0.00020 -0.00541 0.00036 -0.00509 1.91200 A5 1.89922 -0.00068 0.00057 -0.00487 -0.00423 1.89499 A6 1.84454 0.00027 -0.00234 0.00281 0.00047 1.84502 A7 1.98323 0.00003 0.00444 0.00265 0.00714 1.99037 A8 1.90347 0.00056 0.00084 0.00067 0.00155 1.90502 A9 1.90955 -0.00060 -0.00356 0.00120 -0.00239 1.90716 A10 1.93326 -0.00029 0.00168 -0.00717 -0.00548 1.92778 A11 1.87944 0.00040 -0.00710 0.00588 -0.00122 1.87821 A12 1.84996 -0.00011 0.00340 -0.00354 -0.00014 1.84982 A13 2.10411 -0.00037 0.00542 0.00291 0.00837 2.11248 A14 2.02935 0.00031 -0.00321 0.00022 -0.00301 2.02634 A15 2.14952 0.00006 -0.00225 -0.00309 -0.00535 2.14416 A16 2.08024 -0.00025 0.00838 0.00270 0.01114 2.09139 A17 2.15705 0.00015 -0.00423 -0.00151 -0.00576 2.15130 A18 2.04573 0.00010 -0.00409 -0.00121 -0.00532 2.04042 A19 1.90478 0.00085 0.01536 0.00357 0.01908 1.92386 A20 1.91080 -0.00047 -0.00081 -0.00263 -0.00346 1.90734 A21 1.95036 -0.00022 -0.00635 -0.00121 -0.00756 1.94280 A22 1.91898 -0.00028 -0.00145 -0.00056 -0.00193 1.91705 A23 1.92758 -0.00019 -0.00522 -0.00140 -0.00670 1.92088 A24 1.85076 0.00027 -0.00234 0.00209 -0.00024 1.85052 A25 1.97447 -0.00023 0.00652 0.00445 0.01112 1.98559 A26 1.91542 0.00014 0.00094 -0.00390 -0.00295 1.91248 A27 1.89892 0.00043 -0.00600 0.00644 0.00036 1.89928 A28 1.91226 0.00034 -0.00095 -0.00215 -0.00314 1.90912 A29 1.90401 -0.00054 -0.00118 -0.00216 -0.00341 1.90060 A30 1.85484 -0.00013 0.00019 -0.00308 -0.00288 1.85196 D1 -0.41516 0.00010 0.01599 0.01117 0.02716 -0.38800 D2 -2.58113 0.00003 0.00988 0.01812 0.02801 -2.55312 D3 1.68583 0.00019 0.00732 0.02131 0.02864 1.71447 D4 -2.57155 0.00022 0.01991 0.00751 0.02740 -2.54415 D5 1.54566 0.00015 0.01381 0.01446 0.02825 1.57391 D6 -0.47056 0.00031 0.01125 0.01765 0.02888 -0.44168 D7 1.71160 -0.00007 0.02444 0.00394 0.02836 1.73996 D8 -0.45437 -0.00013 0.01833 0.01089 0.02921 -0.42516 D9 -2.47060 0.00003 0.01578 0.01408 0.02984 -2.44076 D10 -0.35241 0.00047 0.02022 0.00017 0.02032 -0.33208 D11 -2.49388 0.00009 0.01611 0.00271 0.01877 -2.47511 D12 1.76655 -0.00007 0.01872 0.00493 0.02363 1.79019 D13 1.79571 0.00023 0.01673 0.00523 0.02192 1.81763 D14 -0.34577 -0.00014 0.01261 0.00777 0.02037 -0.32540 D15 -2.36852 -0.00030 0.01523 0.00998 0.02523 -2.34329 D16 -2.47595 0.00006 0.01135 0.00606 0.01739 -2.45857 D17 1.66576 -0.00032 0.00724 0.00860 0.01583 1.68159 D18 -0.35699 -0.00047 0.00985 0.01081 0.02069 -0.33630 D19 0.65413 -0.00049 -0.02895 -0.01145 -0.04039 0.61374 D20 -2.50883 -0.00034 -0.03097 -0.00914 -0.04014 -2.54897 D21 2.80388 0.00004 -0.02317 -0.01414 -0.03731 2.76657 D22 -0.35908 0.00019 -0.02519 -0.01182 -0.03705 -0.39614 D23 -1.46377 -0.00002 -0.02226 -0.01882 -0.04108 -1.50485 D24 1.65646 0.00013 -0.02428 -0.01651 -0.04082 1.61563 D25 -0.03249 -0.00004 -0.00066 -0.00065 -0.00137 -0.03386 D26 3.12869 0.00006 -0.00659 0.00026 -0.00643 3.12227 D27 3.13199 -0.00020 0.00151 -0.00317 -0.00169 3.13030 D28 0.00999 -0.00010 -0.00442 -0.00227 -0.00675 0.00324 D29 -0.76952 0.00037 0.03588 0.01325 0.04904 -0.72048 D30 1.33161 0.00027 0.04325 0.01315 0.05634 1.38795 D31 -2.90652 0.00017 0.03609 0.01335 0.04939 -2.85713 D32 2.35372 0.00028 0.04144 0.01240 0.05376 2.40748 D33 -1.82834 0.00018 0.04881 0.01230 0.06106 -1.76727 D34 0.21672 0.00008 0.04165 0.01250 0.05411 0.27083 D35 0.93398 -0.00043 -0.04697 -0.01184 -0.05884 0.87513 D36 3.07721 -0.00016 -0.04184 -0.01536 -0.05721 3.02000 D37 -1.18211 -0.00044 -0.04280 -0.02147 -0.06429 -1.24641 D38 -1.16213 -0.00021 -0.05482 -0.01049 -0.06535 -1.22747 D39 0.98110 0.00006 -0.04969 -0.01401 -0.06371 0.91739 D40 3.00497 -0.00022 -0.05065 -0.02012 -0.07079 2.93417 D41 3.08460 -0.00025 -0.04806 -0.01188 -0.05996 3.02463 D42 -1.05536 0.00001 -0.04293 -0.01540 -0.05833 -1.11368 D43 0.96851 -0.00026 -0.04389 -0.02151 -0.06541 0.90310 Item Value Threshold Converged? Maximum Force 0.002713 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.142880 0.001800 NO RMS Displacement 0.033460 0.001200 NO Predicted change in Energy=-1.308714D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068812 -0.204276 -0.147119 2 6 0 0.432626 -0.260975 0.203167 3 6 0 1.204514 0.954632 -0.217179 4 6 0 0.651015 2.170220 -0.176841 5 6 0 -0.779263 2.325816 0.253813 6 6 0 -1.642841 1.209503 -0.356757 7 1 0 -1.640157 -0.721732 0.645032 8 1 0 0.875146 -1.173224 -0.241625 9 1 0 2.230355 0.784502 -0.530516 10 1 0 1.180864 3.074601 -0.455447 11 1 0 -0.835386 2.282233 1.362288 12 1 0 -2.663270 1.261682 0.066591 13 1 0 -1.180373 3.316099 -0.033665 14 1 0 -1.751329 1.393839 -1.444793 15 1 0 -1.234968 -0.792101 -1.068723 16 1 0 0.548970 -0.369535 1.304367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542799 0.000000 3 C 2.552643 1.500068 0.000000 4 C 2.932050 2.470387 1.336279 0.000000 5 C 2.577974 2.857049 2.457102 1.501788 0.000000 6 C 1.540204 2.604492 2.862144 2.493416 1.537763 7 H 1.105305 2.168863 3.412588 3.779990 3.190883 8 H 2.174111 1.107186 2.153335 3.351574 3.902026 9 H 3.465426 2.205254 1.086036 2.130638 3.471113 10 H 3.988376 3.481336 2.133447 1.084558 2.214911 11 H 2.918138 3.069092 2.901453 2.142627 1.110751 12 H 2.176465 3.452782 3.890315 3.445168 2.171846 13 H 3.523969 3.931070 3.361233 2.165068 1.106432 14 H 2.168815 3.197474 3.230626 2.825195 2.167661 15 H 1.105667 2.163485 3.118858 3.623221 3.417334 16 H 2.179757 1.112637 2.120910 2.941895 3.183204 6 7 8 9 10 6 C 0.000000 7 H 2.175604 0.000000 8 H 3.468558 2.704949 0.000000 9 H 3.900316 4.316424 2.398487 0.000000 10 H 3.385505 4.856064 4.264176 2.520242 0.000000 11 H 2.181250 3.191539 4.175960 3.901881 2.827945 12 H 1.105993 2.305490 4.306291 4.952959 4.282122 13 H 2.180828 4.120207 4.941905 4.276554 2.410739 14 H 1.108861 2.975797 3.864685 4.130497 3.521580 15 H 2.163256 1.762409 2.298244 3.844972 4.600406 16 H 3.171234 2.313232 1.772680 2.743292 3.918968 11 12 13 14 15 11 H 0.000000 12 H 2.462015 0.000000 13 H 1.771039 2.535678 0.000000 14 H 3.083489 1.770137 2.452011 0.000000 15 H 3.939672 2.747182 4.236937 2.277365 0.000000 16 H 2.991935 3.809389 4.285424 3.994840 2.998758 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.014112 1.048477 0.069183 2 6 0 1.382712 -0.415451 -0.249061 3 6 0 0.349080 -1.413429 0.182041 4 6 0 -0.954208 -1.123980 0.124576 5 6 0 -1.398042 0.234489 -0.336879 6 6 0 -0.489513 1.321987 0.260314 7 1 0 1.409335 1.698672 -0.732530 8 1 0 2.362755 -0.651041 0.209062 9 1 0 0.724641 -2.375584 0.517731 10 1 0 -1.732077 -1.823676 0.410254 11 1 0 -1.357294 0.276517 -1.446086 12 1 0 -0.747590 2.301050 -0.184718 13 1 0 -2.452288 0.427897 -0.062377 14 1 0 -0.701790 1.411494 1.344980 15 1 0 1.546869 1.350675 0.989697 16 1 0 1.522587 -0.528562 -1.347060 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6289025 4.5719815 2.5656252 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 146.3798339938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999442 0.001380 -0.000836 -0.033355 Ang= 3.83 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) = -0.189017474909E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9999 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 0.000861690 0.000911524 0.000206478 2 6 -0.000087702 0.000380076 0.000499654 3 6 0.000594295 -0.001136951 -0.000260064 4 6 -0.001653112 0.001227800 0.000182357 5 6 0.000571313 -0.000025118 -0.000200024 6 6 -0.000198747 -0.000694093 -0.000001300 7 1 0.000084013 0.000096667 0.000605804 8 1 0.000056346 0.000104137 0.000248631 9 1 -0.000064732 0.000045687 -0.000018754 10 1 -0.000013521 -0.000038959 0.000206604 11 1 0.000194565 -0.000049070 -0.000401266 12 1 0.000101385 -0.000078037 -0.000325356 13 1 0.000197020 -0.000507877 -0.000118157 14 1 0.000325876 0.000456394 0.000638138 15 1 -0.000644833 -0.000318643 -0.000819129 16 1 -0.000323855 -0.000373537 -0.000443615 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653112 RMS 0.000508036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001230101 RMS 0.000287692 Search for a local minimum. Step number 36 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 DE= -1.32D-04 DEPred=-1.31D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 2.2713D+00 8.2073D-01 Trust test= 1.01D+00 RLast= 2.74D-01 DXMaxT set to 1.35D+00 ITU= 1 0 0 1 1 1 0 -1 1 1 1 0 -1 1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 1 0 0 0 0 1 0 0 0 0 1 0 Eigenvalues --- 0.00225 0.00342 0.00738 0.01496 0.01757 Eigenvalues --- 0.02654 0.02982 0.03194 0.03692 0.04126 Eigenvalues --- 0.04563 0.05378 0.06263 0.07421 0.08327 Eigenvalues --- 0.09004 0.09326 0.10321 0.10972 0.11630 Eigenvalues --- 0.12442 0.13233 0.14595 0.15849 0.18090 Eigenvalues --- 0.19847 0.24240 0.25544 0.25802 0.27227 Eigenvalues --- 0.27633 0.33053 0.34812 0.41615 0.52185 Eigenvalues --- 0.55571 0.58783 0.60842 0.68183 0.72096 Eigenvalues --- 0.79720 1.20843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 RFO step: Lambda=-1.16804152D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16850 -0.08710 -0.13475 0.05336 Iteration 1 RMS(Cart)= 0.00203825 RMS(Int)= 0.00002492 Iteration 2 RMS(Cart)= 0.00000382 RMS(Int)= 0.00002465 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91547 -0.00032 0.00008 -0.00088 -0.00079 2.91468 R2 2.91056 -0.00060 -0.00089 -0.00016 -0.00105 2.90952 R3 2.08872 0.00035 0.00002 0.00136 0.00137 2.09010 R4 2.08941 0.00095 0.00244 -0.00034 0.00210 2.09150 R5 2.83472 -0.00005 0.00028 -0.00012 0.00017 2.83489 R6 2.09228 -0.00016 0.00009 0.00007 0.00017 2.09244 R7 2.10258 -0.00044 -0.00125 0.00015 -0.00110 2.10148 R8 2.52520 0.00106 0.00067 0.00126 0.00192 2.52713 R9 2.05231 -0.00006 -0.00024 -0.00038 -0.00062 2.05169 R10 2.83797 -0.00123 -0.00128 -0.00048 -0.00177 2.83620 R11 2.04952 -0.00009 -0.00008 -0.00017 -0.00025 2.04927 R12 2.90595 -0.00048 -0.00029 0.00134 0.00103 2.90698 R13 2.09901 -0.00041 -0.00036 -0.00129 -0.00165 2.09736 R14 2.09085 -0.00050 -0.00081 -0.00025 -0.00107 2.08979 R15 2.09002 -0.00022 -0.00059 0.00001 -0.00058 2.08945 R16 2.09544 -0.00058 -0.00019 -0.00012 -0.00030 2.09514 A1 2.01235 0.00024 0.00045 0.00046 0.00086 2.01321 A2 1.89983 -0.00027 0.00107 -0.00158 -0.00051 1.89932 A3 1.89226 0.00032 0.00076 0.00094 0.00172 1.89399 A4 1.91200 -0.00006 -0.00075 -0.00071 -0.00143 1.91057 A5 1.89499 -0.00036 -0.00124 0.00033 -0.00089 1.89410 A6 1.84502 0.00012 -0.00037 0.00061 0.00023 1.84525 A7 1.99037 -0.00017 -0.00090 -0.00052 -0.00147 1.98890 A8 1.90502 0.00021 -0.00027 0.00128 0.00102 1.90603 A9 1.90716 -0.00028 -0.00004 -0.00136 -0.00138 1.90579 A10 1.92778 -0.00005 -0.00093 0.00070 -0.00023 1.92756 A11 1.87821 0.00043 0.00145 0.00096 0.00242 1.88064 A12 1.84982 -0.00014 0.00085 -0.00115 -0.00031 1.84951 A13 2.11248 -0.00025 0.00025 -0.00127 -0.00108 2.11140 A14 2.02634 0.00017 0.00041 0.00105 0.00149 2.02783 A15 2.14416 0.00008 -0.00064 0.00021 -0.00040 2.14376 A16 2.09139 -0.00008 -0.00012 0.00056 0.00037 2.09176 A17 2.15130 0.00007 -0.00009 -0.00075 -0.00080 2.15050 A18 2.04042 0.00001 0.00021 0.00019 0.00045 2.04086 A19 1.92386 0.00026 -0.00005 -0.00080 -0.00094 1.92292 A20 1.90734 -0.00017 0.00101 -0.00094 0.00011 1.90745 A21 1.94280 -0.00010 -0.00113 -0.00007 -0.00118 1.94162 A22 1.91705 0.00000 0.00154 0.00036 0.00192 1.91897 A23 1.92088 -0.00015 -0.00083 -0.00123 -0.00201 1.91887 A24 1.85052 0.00015 -0.00051 0.00281 0.00228 1.85280 A25 1.98559 0.00001 0.00015 -0.00067 -0.00061 1.98498 A26 1.91248 -0.00007 -0.00058 0.00130 0.00074 1.91322 A27 1.89928 0.00035 0.00183 0.00103 0.00289 1.90217 A28 1.90912 0.00013 -0.00072 0.00226 0.00157 1.91069 A29 1.90060 -0.00042 -0.00012 -0.00387 -0.00397 1.89663 A30 1.85196 -0.00001 -0.00059 -0.00005 -0.00066 1.85130 D1 -0.38800 -0.00011 -0.00036 -0.00257 -0.00292 -0.39092 D2 -2.55312 -0.00008 0.00174 -0.00410 -0.00236 -2.55547 D3 1.71447 0.00013 0.00089 -0.00268 -0.00179 1.71268 D4 -2.54415 0.00001 -0.00056 -0.00071 -0.00125 -2.54540 D5 1.57391 0.00004 0.00154 -0.00224 -0.00069 1.57323 D6 -0.44168 0.00025 0.00070 -0.00082 -0.00012 -0.44180 D7 1.73996 -0.00017 -0.00107 -0.00111 -0.00217 1.73779 D8 -0.42516 -0.00013 0.00103 -0.00263 -0.00160 -0.42677 D9 -2.44076 0.00007 0.00019 -0.00122 -0.00104 -2.44180 D10 -0.33208 0.00019 0.00014 0.00035 0.00051 -0.33157 D11 -2.47511 0.00007 0.00141 -0.00309 -0.00166 -2.47677 D12 1.79019 -0.00007 0.00142 -0.00431 -0.00289 1.78729 D13 1.81763 -0.00004 0.00130 -0.00197 -0.00067 1.81696 D14 -0.32540 -0.00016 0.00257 -0.00542 -0.00284 -0.32824 D15 -2.34329 -0.00031 0.00257 -0.00664 -0.00408 -2.34736 D16 -2.45857 -0.00012 -0.00022 -0.00144 -0.00165 -2.46022 D17 1.68159 -0.00024 0.00105 -0.00488 -0.00382 1.67777 D18 -0.33630 -0.00038 0.00106 -0.00611 -0.00505 -0.34135 D19 0.61374 -0.00008 0.00026 0.00361 0.00385 0.61759 D20 -2.54897 -0.00008 0.00088 0.00333 0.00420 -2.54476 D21 2.76657 0.00002 -0.00152 0.00546 0.00394 2.77050 D22 -0.39614 0.00003 -0.00090 0.00518 0.00429 -0.39185 D23 -1.50485 0.00007 -0.00018 0.00499 0.00481 -1.50003 D24 1.61563 0.00007 0.00045 0.00471 0.00517 1.62080 D25 -0.03386 0.00004 0.00008 -0.00216 -0.00207 -0.03593 D26 3.12227 -0.00004 -0.00100 -0.00302 -0.00400 3.11827 D27 3.13030 0.00003 -0.00060 -0.00187 -0.00247 3.12783 D28 0.00324 -0.00005 -0.00168 -0.00272 -0.00439 -0.00115 D29 -0.72048 -0.00004 -0.00060 0.00004 -0.00052 -0.72100 D30 1.38795 0.00002 0.00195 -0.00062 0.00133 1.38928 D31 -2.85713 0.00003 0.00126 0.00221 0.00350 -2.85364 D32 2.40748 0.00004 0.00042 0.00083 0.00128 2.40876 D33 -1.76727 0.00009 0.00296 0.00017 0.00313 -1.76414 D34 0.27083 0.00011 0.00228 0.00300 0.00529 0.27612 D35 0.87513 0.00005 0.00055 0.00070 0.00125 0.87638 D36 3.02000 0.00006 -0.00064 0.00362 0.00296 3.02296 D37 -1.24641 -0.00011 -0.00181 0.00265 0.00084 -1.24557 D38 -1.22747 0.00010 -0.00168 0.00215 0.00048 -1.22700 D39 0.91739 0.00011 -0.00288 0.00506 0.00219 0.91959 D40 2.93417 -0.00006 -0.00405 0.00409 0.00007 2.93424 D41 3.02463 0.00000 -0.00147 -0.00076 -0.00224 3.02240 D42 -1.11368 0.00002 -0.00266 0.00215 -0.00052 -1.11420 D43 0.90310 -0.00016 -0.00384 0.00119 -0.00264 0.90045 Item Value Threshold Converged? Maximum Force 0.001230 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.009614 0.001800 NO RMS Displacement 0.002039 0.001200 NO Predicted change in Energy=-1.151354D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067812 -0.204115 -0.147210 2 6 0 0.432897 -0.261119 0.204310 3 6 0 1.204190 0.954015 -0.218814 4 6 0 0.649764 2.170243 -0.176799 5 6 0 -0.779144 2.325291 0.255334 6 6 0 -1.642582 1.208811 -0.356496 7 1 0 -1.639947 -0.721083 0.645702 8 1 0 0.876298 -1.174103 -0.238309 9 1 0 2.228781 0.784843 -0.535604 10 1 0 1.180054 3.074703 -0.453791 11 1 0 -0.833903 2.282359 1.363028 12 1 0 -2.663846 1.260221 0.064123 13 1 0 -1.180430 3.314175 -0.034526 14 1 0 -1.748598 1.397683 -1.443834 15 1 0 -1.235304 -0.792071 -1.069819 16 1 0 0.546675 -0.368568 1.305298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542383 0.000000 3 C 2.551153 1.500159 0.000000 4 C 2.930617 2.470586 1.337297 0.000000 5 C 2.577453 2.856775 2.457403 1.500852 0.000000 6 C 1.539649 2.604383 2.861466 2.492287 1.538307 7 H 1.106031 2.168658 3.412104 3.778763 3.189634 8 H 2.174566 1.107274 2.153318 3.352573 3.902554 9 H 3.463584 2.206062 1.085708 2.131048 3.470760 10 H 3.987172 3.481243 2.133803 1.084426 2.214257 11 H 2.918576 3.068662 2.901817 2.141239 1.109878 12 H 2.176297 3.453107 3.890439 3.444734 2.173255 13 H 3.521895 3.929707 3.360168 2.162969 1.105867 14 H 2.170359 3.197957 3.227456 2.820349 2.165056 15 H 1.106776 2.165228 3.118358 3.623020 3.417902 16 H 2.177933 1.112054 2.122373 2.941564 3.180738 6 7 8 9 10 6 C 0.000000 7 H 2.174603 0.000000 8 H 3.469438 2.705216 0.000000 9 H 3.898626 4.316290 2.398972 0.000000 10 H 3.385010 4.854820 4.265097 2.519917 0.000000 11 H 2.182483 3.191383 4.175667 3.902229 2.825714 12 H 1.105687 2.304815 4.306973 4.952117 4.282072 13 H 2.179405 4.117909 4.941285 4.274497 2.409360 14 H 1.108700 2.977774 3.867487 4.125531 3.517042 15 H 2.162923 1.764026 2.301352 3.843427 4.600586 16 H 3.168995 2.310985 1.772078 2.747500 3.918122 11 12 13 14 15 11 H 0.000000 12 H 2.465889 0.000000 13 H 1.771407 2.535543 0.000000 14 H 3.081849 1.769325 2.445794 0.000000 15 H 3.941064 2.745626 4.235103 2.279996 0.000000 16 H 2.989438 3.808007 4.282595 3.993200 2.999331 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.010358 1.050895 0.069777 2 6 0 1.384141 -0.410889 -0.250248 3 6 0 0.354274 -1.411837 0.183291 4 6 0 -0.950809 -1.126115 0.124265 5 6 0 -1.398491 0.229732 -0.338141 6 6 0 -0.493513 1.320059 0.260681 7 1 0 1.402683 1.703389 -0.732495 8 1 0 2.365923 -0.644018 0.205613 9 1 0 0.731923 -2.371726 0.522048 10 1 0 -1.726229 -1.829063 0.408107 11 1 0 -1.358275 0.270842 -1.446527 12 1 0 -0.754417 2.299417 -0.181280 13 1 0 -2.452080 0.419925 -0.061158 14 1 0 -0.709976 1.405064 1.344717 15 1 0 1.541936 1.355948 0.991362 16 1 0 1.522747 -0.520845 -1.348138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6303909 4.5724198 2.5670507 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 146.3912156979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000087 0.000036 -0.001661 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190590288591E-02 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 0.9999 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 0.000169311 0.000298457 -0.000066948 2 6 -0.000015570 0.000419694 0.000011782 3 6 -0.000028239 -0.000038960 -0.000024098 4 6 -0.000417154 0.000008472 0.000132868 5 6 0.000155546 -0.000245529 -0.000483758 6 6 0.000071338 -0.000175308 0.000063086 7 1 0.000245703 0.000122666 0.000334700 8 1 -0.000013037 0.000116685 0.000238397 9 1 0.000015429 -0.000014791 0.000026504 10 1 -0.000004028 -0.000003255 0.000066820 11 1 0.000022187 -0.000076568 -0.000050683 12 1 0.000065134 -0.000045032 -0.000176143 13 1 0.000022361 -0.000113813 0.000016161 14 1 0.000248493 0.000121585 0.000440781 15 1 -0.000431452 -0.000107711 -0.000326680 16 1 -0.000106022 -0.000266592 -0.000202788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483758 RMS 0.000197593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000478869 RMS 0.000143620 Search for a local minimum. Step number 37 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 DE= -1.57D-05 DEPred=-1.15D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 2.2713D+00 6.2823D-02 Trust test= 1.37D+00 RLast= 2.09D-02 DXMaxT set to 1.35D+00 ITU= 1 1 0 0 1 1 1 0 -1 1 1 1 0 -1 1 0 0 0 -1 0 ITU= -1 0 -1 0 0 1 0 0 0 0 1 0 0 0 0 1 0 Eigenvalues --- 0.00220 0.00356 0.00685 0.01496 0.01764 Eigenvalues --- 0.02652 0.03017 0.03280 0.03695 0.04136 Eigenvalues --- 0.04546 0.05324 0.06298 0.07596 0.07990 Eigenvalues --- 0.08613 0.09251 0.10311 0.11064 0.11265 Eigenvalues --- 0.11670 0.13970 0.14440 0.15919 0.18271 Eigenvalues --- 0.19930 0.24626 0.25554 0.25746 0.27256 Eigenvalues --- 0.27638 0.31797 0.34402 0.36917 0.52186 Eigenvalues --- 0.55518 0.58426 0.60474 0.65359 0.74294 Eigenvalues --- 0.79852 1.21405 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-3.47411397D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36633 -0.26741 -0.04646 -0.03745 -0.01501 Iteration 1 RMS(Cart)= 0.00399475 RMS(Int)= 0.00001492 Iteration 2 RMS(Cart)= 0.00001135 RMS(Int)= 0.00001224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91468 -0.00014 -0.00031 0.00125 0.00094 2.91562 R2 2.90952 -0.00045 -0.00051 -0.00042 -0.00093 2.90859 R3 2.09010 0.00006 0.00038 -0.00042 -0.00004 2.09005 R4 2.09150 0.00039 0.00138 -0.00135 0.00003 2.09153 R5 2.83489 -0.00013 0.00005 0.00068 0.00073 2.83562 R6 2.09244 -0.00020 0.00026 -0.00088 -0.00062 2.09182 R7 2.10148 -0.00019 -0.00058 -0.00063 -0.00121 2.10026 R8 2.52713 -0.00010 0.00087 -0.00017 0.00070 2.52783 R9 2.05169 0.00001 -0.00025 0.00014 -0.00011 2.05158 R10 2.83620 -0.00048 -0.00087 -0.00039 -0.00127 2.83493 R11 2.04927 -0.00002 -0.00007 0.00012 0.00006 2.04933 R12 2.90698 -0.00048 0.00061 0.00021 0.00081 2.90779 R13 2.09736 -0.00005 -0.00039 -0.00044 -0.00083 2.09653 R14 2.08979 -0.00011 -0.00078 0.00024 -0.00053 2.08925 R15 2.08945 -0.00013 0.00022 0.00074 0.00096 2.09040 R16 2.09514 -0.00044 -0.00026 -0.00078 -0.00104 2.09410 A1 2.01321 -0.00004 0.00039 -0.00017 0.00017 2.01338 A2 1.89932 -0.00021 0.00012 -0.00081 -0.00068 1.89864 A3 1.89399 0.00030 0.00038 -0.00030 0.00009 1.89408 A4 1.91057 0.00010 -0.00045 0.00110 0.00066 1.91123 A5 1.89410 -0.00020 -0.00080 -0.00129 -0.00209 1.89201 A6 1.84525 0.00005 0.00039 0.00164 0.00203 1.84728 A7 1.98890 0.00006 -0.00028 0.00117 0.00086 1.98976 A8 1.90603 0.00008 0.00044 0.00114 0.00159 1.90763 A9 1.90579 -0.00016 -0.00036 -0.00082 -0.00118 1.90461 A10 1.92756 -0.00004 -0.00080 0.00061 -0.00019 1.92737 A11 1.88064 0.00016 0.00150 -0.00202 -0.00051 1.88013 A12 1.84951 -0.00011 -0.00050 -0.00025 -0.00076 1.84875 A13 2.11140 -0.00011 -0.00013 0.00100 0.00084 2.11224 A14 2.02783 0.00004 0.00058 -0.00076 -0.00017 2.02766 A15 2.14376 0.00007 -0.00044 -0.00023 -0.00066 2.14310 A16 2.09176 -0.00005 0.00037 -0.00008 0.00026 2.09201 A17 2.15050 0.00004 -0.00042 0.00000 -0.00041 2.15009 A18 2.04086 0.00001 0.00006 0.00010 0.00017 2.04103 A19 1.92292 0.00022 -0.00006 -0.00041 -0.00051 1.92241 A20 1.90745 -0.00008 -0.00024 0.00070 0.00047 1.90793 A21 1.94162 -0.00004 -0.00050 -0.00008 -0.00058 1.94105 A22 1.91897 -0.00011 0.00064 0.00065 0.00129 1.92026 A23 1.91887 -0.00006 -0.00085 -0.00106 -0.00189 1.91698 A24 1.85280 0.00006 0.00107 0.00025 0.00131 1.85411 A25 1.98498 0.00003 0.00020 -0.00062 -0.00047 1.98451 A26 1.91322 -0.00002 -0.00012 -0.00060 -0.00070 1.91251 A27 1.90217 0.00009 0.00171 0.00239 0.00412 1.90629 A28 1.91069 0.00002 0.00037 -0.00005 0.00034 1.91103 A29 1.89663 -0.00014 -0.00167 0.00000 -0.00167 1.89496 A30 1.85130 0.00002 -0.00055 -0.00114 -0.00170 1.84961 D1 -0.39092 -0.00001 -0.00003 0.01037 0.01035 -0.38057 D2 -2.55547 -0.00006 0.00089 0.00785 0.00874 -2.54673 D3 1.71268 0.00011 0.00145 0.00798 0.00942 1.72211 D4 -2.54540 0.00005 0.00019 0.00969 0.00989 -2.53551 D5 1.57323 0.00000 0.00111 0.00717 0.00829 1.58152 D6 -0.44180 0.00017 0.00167 0.00730 0.00897 -0.43283 D7 1.73779 -0.00007 -0.00052 0.00834 0.00781 1.74560 D8 -0.42677 -0.00012 0.00039 0.00582 0.00621 -0.42056 D9 -2.44180 0.00006 0.00095 0.00594 0.00689 -2.43491 D10 -0.33157 0.00010 0.00008 -0.00947 -0.00938 -0.34096 D11 -2.47677 0.00006 -0.00045 -0.00852 -0.00896 -2.48573 D12 1.78729 0.00000 -0.00069 -0.00816 -0.00885 1.77844 D13 1.81696 -0.00013 0.00017 -0.00980 -0.00964 1.80732 D14 -0.32824 -0.00016 -0.00036 -0.00885 -0.00921 -0.33745 D15 -2.34736 -0.00022 -0.00060 -0.00849 -0.00910 -2.35647 D16 -2.46022 -0.00011 -0.00006 -0.00797 -0.00802 -2.46824 D17 1.67777 -0.00015 -0.00059 -0.00702 -0.00760 1.67017 D18 -0.34135 -0.00021 -0.00083 -0.00666 -0.00749 -0.34884 D19 0.61759 -0.00007 0.00042 -0.00639 -0.00598 0.61161 D20 -2.54476 -0.00008 0.00078 -0.00595 -0.00517 -2.54993 D21 2.77050 0.00005 0.00017 -0.00355 -0.00339 2.76712 D22 -0.39185 0.00004 0.00053 -0.00310 -0.00257 -0.39442 D23 -1.50003 -0.00001 -0.00001 -0.00466 -0.00468 -1.50471 D24 1.62080 -0.00002 0.00035 -0.00422 -0.00386 1.61694 D25 -0.03593 0.00000 -0.00083 0.00145 0.00062 -0.03531 D26 3.11827 -0.00002 -0.00139 -0.00026 -0.00165 3.11662 D27 3.12783 0.00001 -0.00123 0.00098 -0.00025 3.12758 D28 -0.00115 -0.00002 -0.00180 -0.00073 -0.00252 -0.00367 D29 -0.72100 0.00003 0.00094 -0.00044 0.00052 -0.72048 D30 1.38928 -0.00002 0.00154 0.00056 0.00210 1.39138 D31 -2.85364 -0.00002 0.00240 0.00124 0.00365 -2.84998 D32 2.40876 0.00006 0.00147 0.00117 0.00265 2.41140 D33 -1.76414 0.00001 0.00206 0.00216 0.00422 -1.75992 D34 0.27612 0.00001 0.00293 0.00285 0.00578 0.28190 D35 0.87638 -0.00003 -0.00048 0.00485 0.00437 0.88074 D36 3.02296 -0.00001 -0.00022 0.00360 0.00337 3.02633 D37 -1.24557 -0.00005 -0.00160 0.00221 0.00061 -1.24495 D38 -1.22700 0.00001 -0.00055 0.00383 0.00328 -1.22372 D39 0.91959 0.00002 -0.00029 0.00257 0.00228 0.92187 D40 2.93424 -0.00002 -0.00166 0.00118 -0.00047 2.93377 D41 3.02240 0.00003 -0.00172 0.00376 0.00204 3.02444 D42 -1.11420 0.00004 -0.00146 0.00251 0.00104 -1.11316 D43 0.90045 0.00000 -0.00284 0.00112 -0.00172 0.89874 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.015896 0.001800 NO RMS Displacement 0.003994 0.001200 NO Predicted change in Energy=-6.345770D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068931 -0.204262 -0.144034 2 6 0 0.433573 -0.262533 0.201758 3 6 0 1.204275 0.954552 -0.218190 4 6 0 0.649166 2.170844 -0.175261 5 6 0 -0.779585 2.325112 0.255340 6 6 0 -1.641678 1.208158 -0.358600 7 1 0 -1.638184 -0.716281 0.654114 8 1 0 0.876634 -1.173481 -0.244555 9 1 0 2.229219 0.786858 -0.534431 10 1 0 1.180388 3.075858 -0.448756 11 1 0 -0.835742 2.283171 1.362561 12 1 0 -2.665046 1.260433 0.058114 13 1 0 -1.181201 3.312727 -0.037297 14 1 0 -1.744798 1.398833 -1.445341 15 1 0 -1.241105 -0.794664 -1.064236 16 1 0 0.550106 -0.374041 1.301404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542882 0.000000 3 C 2.552609 1.500544 0.000000 4 C 2.931546 2.471831 1.337669 0.000000 5 C 2.577004 2.858414 2.457309 1.500181 0.000000 6 C 1.539158 2.604534 2.860678 2.491654 1.538737 7 H 1.106009 2.168570 3.410598 3.775623 3.185323 8 H 2.175939 1.106944 2.153269 3.352768 3.902961 9 H 3.465908 2.206250 1.085651 2.130960 3.470283 10 H 3.988919 3.482206 2.133933 1.084457 2.213790 11 H 2.917453 3.072334 2.902701 2.140669 1.109437 12 H 2.175725 3.455647 3.891215 3.444896 2.174259 13 H 3.520399 3.930284 3.359198 2.161752 1.105584 14 H 2.172581 3.196619 3.224953 2.817830 2.163780 15 H 1.106792 2.165745 3.123369 3.627346 3.418667 16 H 2.177016 1.111411 2.121853 2.943942 3.185554 6 7 8 9 10 6 C 0.000000 7 H 2.174642 0.000000 8 H 3.468011 2.709419 0.000000 9 H 3.897723 4.316118 2.399259 0.000000 10 H 3.385334 4.851906 4.265073 2.519307 0.000000 11 H 2.183480 3.184734 4.178935 3.902757 2.823827 12 H 1.106195 2.305875 4.308021 4.952697 4.282528 13 H 2.178185 4.113368 4.940011 4.272952 2.408839 14 H 1.108150 2.982078 3.864012 4.122751 3.516007 15 H 2.160943 1.765374 2.302216 3.850332 4.606884 16 H 3.172204 2.307537 1.770795 2.745431 3.919454 11 12 13 14 15 11 H 0.000000 12 H 2.468589 0.000000 13 H 1.771702 2.534327 0.000000 14 H 3.081031 1.768160 2.441971 0.000000 15 H 3.940398 2.740566 4.234248 2.282625 0.000000 16 H 2.997514 3.815033 4.287401 3.994280 2.996934 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.013563 1.048614 0.066625 2 6 0 1.384217 -0.415809 -0.247331 3 6 0 0.349050 -1.413232 0.183028 4 6 0 -0.955289 -1.122658 0.122837 5 6 0 -1.397730 0.234591 -0.338321 6 6 0 -0.488589 1.320906 0.262590 7 1 0 1.403915 1.695755 -0.740896 8 1 0 2.363079 -0.652054 0.212388 9 1 0 0.722172 -2.374943 0.521453 10 1 0 -1.733340 -1.824139 0.403206 11 1 0 -1.358485 0.276557 -1.446270 12 1 0 -0.747573 2.302986 -0.175717 13 1 0 -2.449589 0.428880 -0.058747 14 1 0 -0.706094 1.403576 1.346035 15 1 0 1.547439 1.357137 0.985744 16 1 0 1.527154 -0.528226 -1.343764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6309842 4.5709669 2.5660882 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 146.3870160091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000041 0.000105 0.001661 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191365014896E-02 A.U. after 11 cycles NFock= 10 Conv=0.16D-08 -V/T= 0.9999 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 0.000542591 0.000277818 -0.000432042 2 6 -0.000130365 0.000875423 -0.000153571 3 6 -0.000387238 0.000187930 -0.000102002 4 6 0.000220708 -0.000542145 0.000232194 5 6 -0.000264913 -0.000377591 -0.000752974 6 6 -0.000205115 0.000242812 0.000726799 7 1 0.000207466 0.000129140 0.000245029 8 1 -0.000078215 0.000031441 0.000073974 9 1 0.000040804 -0.000050381 0.000053111 10 1 -0.000012458 -0.000020649 -0.000003565 11 1 -0.000052317 -0.000109667 0.000094901 12 1 0.000261501 -0.000014501 -0.000175797 13 1 -0.000041938 0.000137646 0.000118291 14 1 0.000350529 -0.000160980 0.000153665 15 1 -0.000418657 -0.000315620 -0.000220573 16 1 -0.000032383 -0.000290676 0.000142560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875423 RMS 0.000298124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000616792 RMS 0.000154706 Search for a local minimum. Step number 38 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 DE= -7.75D-06 DEPred=-6.35D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.08D-02 DXNew= 2.2713D+00 1.2252D-01 Trust test= 1.22D+00 RLast= 4.08D-02 DXMaxT set to 1.35D+00 ITU= 1 1 1 0 0 1 1 1 0 -1 1 1 1 0 -1 1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 1 0 0 0 0 1 0 0 0 0 1 0 Eigenvalues --- 0.00207 0.00309 0.00638 0.01503 0.01784 Eigenvalues --- 0.02569 0.02939 0.03222 0.03666 0.04105 Eigenvalues --- 0.04376 0.05435 0.06289 0.07375 0.08144 Eigenvalues --- 0.08555 0.09330 0.10452 0.11045 0.11580 Eigenvalues --- 0.11906 0.14000 0.14937 0.15888 0.18268 Eigenvalues --- 0.20087 0.24709 0.25485 0.25582 0.26952 Eigenvalues --- 0.27680 0.31343 0.34703 0.35605 0.52442 Eigenvalues --- 0.55534 0.58298 0.60613 0.64456 0.78378 Eigenvalues --- 0.83062 1.25705 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-3.01795879D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33162 -0.06722 -0.34305 0.02481 0.05384 Iteration 1 RMS(Cart)= 0.00351417 RMS(Int)= 0.00001025 Iteration 2 RMS(Cart)= 0.00000876 RMS(Int)= 0.00000710 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91562 -0.00038 0.00005 0.00011 0.00016 2.91578 R2 2.90859 -0.00036 -0.00033 -0.00049 -0.00082 2.90776 R3 2.09005 0.00001 0.00049 0.00032 0.00081 2.09086 R4 2.09153 0.00042 -0.00031 -0.00006 -0.00037 2.09116 R5 2.83562 -0.00041 0.00020 -0.00034 -0.00014 2.83548 R6 2.09182 -0.00009 -0.00031 -0.00007 -0.00038 2.09144 R7 2.10026 0.00017 -0.00035 0.00028 -0.00007 2.10019 R8 2.52783 -0.00056 0.00052 -0.00021 0.00031 2.52814 R9 2.05158 0.00003 -0.00014 0.00021 0.00008 2.05166 R10 2.83493 -0.00003 -0.00054 0.00026 -0.00027 2.83466 R11 2.04933 -0.00002 -0.00003 0.00013 0.00010 2.04942 R12 2.90779 -0.00062 0.00045 0.00019 0.00065 2.90844 R13 2.09653 0.00010 -0.00078 0.00053 -0.00025 2.09628 R14 2.08925 0.00011 0.00000 -0.00055 -0.00055 2.08871 R15 2.09040 -0.00031 -0.00002 0.00066 0.00064 2.09105 R16 2.09410 -0.00021 -0.00031 -0.00021 -0.00051 2.09359 A1 2.01338 -0.00009 0.00043 -0.00029 0.00014 2.01352 A2 1.89864 -0.00015 -0.00084 -0.00108 -0.00192 1.89672 A3 1.89408 0.00024 0.00049 0.00037 0.00086 1.89494 A4 1.91123 0.00006 -0.00019 0.00055 0.00035 1.91158 A5 1.89201 -0.00004 -0.00045 -0.00028 -0.00073 1.89128 A6 1.84728 -0.00002 0.00060 0.00085 0.00146 1.84873 A7 1.98976 0.00017 0.00008 0.00077 0.00086 1.99062 A8 1.90763 -0.00009 0.00084 -0.00030 0.00054 1.90816 A9 1.90461 -0.00012 -0.00091 0.00012 -0.00079 1.90382 A10 1.92737 -0.00002 0.00044 0.00008 0.00051 1.92788 A11 1.88013 0.00010 -0.00029 0.00031 0.00002 1.88015 A12 1.84875 -0.00005 -0.00023 -0.00111 -0.00134 1.84742 A13 2.11224 -0.00008 -0.00003 0.00024 0.00023 2.11247 A14 2.02766 -0.00001 0.00015 -0.00033 -0.00018 2.02747 A15 2.14310 0.00010 -0.00012 0.00007 -0.00006 2.14305 A16 2.09201 0.00000 0.00033 0.00047 0.00082 2.09283 A17 2.15009 0.00000 -0.00039 -0.00017 -0.00056 2.14953 A18 2.04103 0.00000 0.00007 -0.00031 -0.00025 2.04078 A19 1.92241 0.00009 -0.00012 -0.00050 -0.00059 1.92182 A20 1.90793 -0.00001 0.00009 -0.00043 -0.00035 1.90758 A21 1.94105 0.00000 -0.00042 0.00039 -0.00004 1.94101 A22 1.92026 -0.00016 0.00062 0.00028 0.00090 1.92116 A23 1.91698 0.00008 -0.00109 0.00004 -0.00107 1.91591 A24 1.85411 -0.00001 0.00097 0.00025 0.00122 1.85533 A25 1.98451 0.00004 -0.00036 0.00031 -0.00003 1.98448 A26 1.91251 0.00007 0.00028 0.00010 0.00038 1.91289 A27 1.90629 -0.00019 0.00130 0.00005 0.00135 1.90764 A28 1.91103 -0.00005 0.00074 0.00023 0.00095 1.91198 A29 1.89496 0.00005 -0.00151 -0.00059 -0.00210 1.89286 A30 1.84961 0.00008 -0.00048 -0.00014 -0.00061 1.84900 D1 -0.38057 -0.00008 0.00269 0.00444 0.00712 -0.37345 D2 -2.54673 -0.00010 0.00140 0.00401 0.00541 -2.54132 D3 1.72211 0.00007 0.00171 0.00544 0.00715 1.72926 D4 -2.53551 0.00003 0.00331 0.00479 0.00809 -2.52742 D5 1.58152 0.00001 0.00202 0.00436 0.00638 1.58789 D6 -0.43283 0.00018 0.00233 0.00579 0.00811 -0.42472 D7 1.74560 0.00000 0.00277 0.00416 0.00693 1.75253 D8 -0.42056 -0.00002 0.00148 0.00373 0.00522 -0.41534 D9 -2.43491 0.00015 0.00179 0.00516 0.00695 -2.42795 D10 -0.34096 0.00008 -0.00240 -0.00420 -0.00661 -0.34757 D11 -2.48573 0.00007 -0.00332 -0.00479 -0.00811 -2.49384 D12 1.77844 0.00004 -0.00364 -0.00471 -0.00835 1.77009 D13 1.80732 -0.00013 -0.00336 -0.00542 -0.00878 1.79854 D14 -0.33745 -0.00015 -0.00428 -0.00601 -0.01029 -0.34774 D15 -2.35647 -0.00018 -0.00460 -0.00593 -0.01052 -2.36699 D16 -2.46824 -0.00014 -0.00299 -0.00427 -0.00727 -2.47550 D17 1.67017 -0.00016 -0.00391 -0.00485 -0.00877 1.66141 D18 -0.34884 -0.00019 -0.00423 -0.00478 -0.00901 -0.35785 D19 0.61161 0.00002 -0.00135 -0.00203 -0.00338 0.60823 D20 -2.54993 -0.00002 -0.00128 -0.00297 -0.00425 -2.55417 D21 2.76712 0.00001 0.00017 -0.00180 -0.00163 2.76549 D22 -0.39442 -0.00003 0.00025 -0.00274 -0.00250 -0.39692 D23 -1.50471 -0.00001 -0.00004 -0.00290 -0.00294 -1.50765 D24 1.61694 -0.00005 0.00004 -0.00385 -0.00381 1.61313 D25 -0.03531 -0.00006 -0.00034 -0.00077 -0.00112 -0.03643 D26 3.11662 -0.00003 -0.00162 0.00008 -0.00154 3.11508 D27 3.12758 -0.00002 -0.00043 0.00024 -0.00019 3.12739 D28 -0.00367 0.00001 -0.00170 0.00109 -0.00061 -0.00429 D29 -0.72048 0.00012 0.00062 0.00156 0.00216 -0.71832 D30 1.39138 -0.00003 0.00137 0.00132 0.00269 1.39407 D31 -2.84998 -0.00005 0.00236 0.00159 0.00395 -2.84604 D32 2.41140 0.00009 0.00181 0.00076 0.00256 2.41396 D33 -1.75992 -0.00006 0.00256 0.00052 0.00308 -1.75684 D34 0.28190 -0.00007 0.00356 0.00079 0.00434 0.28624 D35 0.88074 -0.00015 0.00081 0.00117 0.00199 0.88273 D36 3.02633 -0.00007 0.00148 0.00169 0.00317 3.02951 D37 -1.24495 0.00004 0.00048 0.00133 0.00181 -1.24315 D38 -1.22372 -0.00009 0.00038 0.00184 0.00222 -1.22150 D39 0.92187 -0.00001 0.00105 0.00236 0.00340 0.92527 D40 2.93377 0.00010 0.00005 0.00200 0.00204 2.93581 D41 3.02444 -0.00003 -0.00053 0.00136 0.00083 3.02527 D42 -1.11316 0.00005 0.00014 0.00188 0.00202 -1.11114 D43 0.89874 0.00015 -0.00086 0.00151 0.00066 0.89939 Item Value Threshold Converged? Maximum Force 0.000617 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.014115 0.001800 NO RMS Displacement 0.003514 0.001200 NO Predicted change in Energy=-4.500223D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069580 -0.204212 -0.142031 2 6 0 0.434018 -0.263204 0.199226 3 6 0 1.204195 0.954922 -0.218391 4 6 0 0.648694 2.171149 -0.173522 5 6 0 -0.780404 2.325377 0.255435 6 6 0 -1.641209 1.207690 -0.359840 7 1 0 -1.635440 -0.712355 0.661584 8 1 0 0.876114 -1.173130 -0.249618 9 1 0 2.229561 0.788173 -0.533900 10 1 0 1.180698 3.076620 -0.444174 11 1 0 -0.837327 2.284095 1.362507 12 1 0 -2.666688 1.260659 0.052481 13 1 0 -1.182170 3.311974 -0.039331 14 1 0 -1.739970 1.399109 -1.446578 15 1 0 -1.246296 -0.797210 -1.059463 16 1 0 0.552896 -0.378373 1.298207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542965 0.000000 3 C 2.553326 1.500470 0.000000 4 C 2.931859 2.472065 1.337835 0.000000 5 C 2.576901 2.859848 2.457903 1.500036 0.000000 6 C 1.538722 2.604352 2.860109 2.491309 1.539082 7 H 1.106438 2.167525 3.408474 3.772170 3.181801 8 H 2.176259 1.106740 2.153420 3.352866 3.903675 9 H 3.467379 2.206093 1.085692 2.131112 3.470725 10 H 3.989850 3.482230 2.133807 1.084509 2.213536 11 H 2.917062 3.075431 2.904092 2.140187 1.109303 12 H 2.175875 3.458044 3.892375 3.445552 2.175519 13 H 3.519486 3.930760 3.358942 2.161377 1.105295 14 H 2.172994 3.193459 3.220847 2.814682 2.162311 15 H 1.106597 2.166313 3.127663 3.631396 3.420024 16 H 2.176475 1.111375 2.121776 2.945374 3.189878 6 7 8 9 10 6 C 0.000000 7 H 2.174836 0.000000 8 H 3.466607 2.711181 0.000000 9 H 3.897326 4.314974 2.399863 0.000000 10 H 3.385731 4.848677 4.265091 2.518959 0.000000 11 H 2.184343 3.179150 4.181774 3.903837 2.822166 12 H 1.106536 2.308087 4.308832 4.953821 4.283312 13 H 2.177488 4.109983 4.939323 4.272479 2.408825 14 H 1.107878 2.985557 3.859148 4.118665 3.514138 15 H 2.159873 1.766532 2.302561 3.856325 4.612531 16 H 3.174714 2.303399 1.769709 2.743839 3.920077 11 12 13 14 15 11 H 0.000000 12 H 2.471873 0.000000 13 H 1.772175 2.533795 0.000000 14 H 3.080410 1.767810 2.439372 0.000000 15 H 3.940512 2.736559 4.234404 2.284161 0.000000 16 H 3.004262 3.821515 4.291634 3.993810 2.995183 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012651 1.049824 0.064318 2 6 0 1.385200 -0.415169 -0.245105 3 6 0 0.349758 -1.413084 0.183189 4 6 0 -0.954808 -1.123111 0.121343 5 6 0 -1.398400 0.234173 -0.338131 6 6 0 -0.488944 1.320099 0.263890 7 1 0 1.399300 1.692988 -0.748731 8 1 0 2.363120 -0.649897 0.216900 9 1 0 0.722835 -2.375130 0.520839 10 1 0 -1.732539 -1.826068 0.399093 11 1 0 -1.360248 0.276739 -1.445960 12 1 0 -0.749906 2.303977 -0.170051 13 1 0 -2.449389 0.428102 -0.056189 14 1 0 -0.706080 1.398235 1.347468 15 1 0 1.548137 1.363703 0.980446 16 1 0 1.532026 -0.529047 -1.340837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6313703 4.5703655 2.5654506 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 146.3847066958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000019 -0.000324 Ang= 0.04 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) = -0.192057236373E-02 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9999 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 0.000560556 0.000192986 -0.000194726 2 6 -0.000149112 0.000885826 -0.000134242 3 6 -0.000521139 0.000360110 -0.000040178 4 6 0.000479910 -0.000687988 0.000183016 5 6 -0.000350712 -0.000680356 -0.000778377 6 6 -0.000289344 0.000589685 0.000919453 7 1 0.000160706 0.000201883 0.000012734 8 1 -0.000056824 -0.000006494 -0.000068182 9 1 0.000018288 -0.000035217 0.000048793 10 1 -0.000023434 -0.000022093 -0.000031990 11 1 -0.000137076 -0.000107859 0.000116418 12 1 0.000472092 -0.000010691 -0.000159258 13 1 -0.000069001 0.000311809 0.000176555 14 1 0.000304550 -0.000303273 -0.000047590 15 1 -0.000404673 -0.000452121 -0.000213085 16 1 0.000005212 -0.000236207 0.000210657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919453 RMS 0.000354432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000773942 RMS 0.000180897 Search for a local minimum. Step number 39 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 DE= -6.92D-06 DEPred=-4.50D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 2.2713D+00 1.0851D-01 Trust test= 1.54D+00 RLast= 3.62D-02 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 0 0 1 1 1 0 -1 1 1 1 0 -1 1 0 0 0 ITU= -1 0 -1 0 -1 0 0 1 0 0 0 0 1 0 0 0 0 1 0 Eigenvalues --- 0.00108 0.00279 0.00653 0.01505 0.01775 Eigenvalues --- 0.02593 0.02863 0.03355 0.03660 0.04144 Eigenvalues --- 0.04398 0.05510 0.06215 0.06926 0.08288 Eigenvalues --- 0.08478 0.09335 0.10474 0.11033 0.11622 Eigenvalues --- 0.11869 0.13948 0.15154 0.16414 0.18722 Eigenvalues --- 0.20345 0.24429 0.25516 0.25589 0.26857 Eigenvalues --- 0.27661 0.30876 0.35394 0.38132 0.52454 Eigenvalues --- 0.55821 0.57891 0.61095 0.64467 0.78605 Eigenvalues --- 0.88408 1.23218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-3.94120399D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.52120 -1.21536 -0.51373 0.19294 0.01494 Iteration 1 RMS(Cart)= 0.01036536 RMS(Int)= 0.00006456 Iteration 2 RMS(Cart)= 0.00007621 RMS(Int)= 0.00001935 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91578 -0.00037 0.00072 0.00022 0.00092 2.91670 R2 2.90776 -0.00026 -0.00131 -0.00037 -0.00170 2.90607 R3 2.09086 -0.00017 0.00090 0.00023 0.00113 2.09199 R4 2.09116 0.00048 -0.00102 -0.00009 -0.00111 2.09005 R5 2.83548 -0.00042 0.00000 -0.00030 -0.00030 2.83517 R6 2.09144 0.00001 -0.00081 0.00000 -0.00081 2.09063 R7 2.10019 0.00023 -0.00023 -0.00006 -0.00029 2.09990 R8 2.52814 -0.00077 0.00028 -0.00004 0.00025 2.52839 R9 2.05166 0.00001 0.00021 0.00005 0.00026 2.05192 R10 2.83466 0.00011 -0.00040 0.00014 -0.00024 2.83442 R11 2.04942 -0.00002 0.00021 0.00001 0.00022 2.04964 R12 2.90844 -0.00073 0.00101 -0.00044 0.00058 2.90902 R13 2.09628 0.00013 -0.00030 -0.00089 -0.00119 2.09509 R14 2.08871 0.00026 -0.00078 0.00077 -0.00001 2.08869 R15 2.09105 -0.00050 0.00139 -0.00020 0.00119 2.09224 R16 2.09359 -0.00003 -0.00102 0.00007 -0.00096 2.09263 A1 2.01352 -0.00017 -0.00008 0.00028 0.00010 2.01363 A2 1.89672 -0.00003 -0.00300 -0.00089 -0.00386 1.89285 A3 1.89494 0.00022 0.00099 0.00049 0.00150 1.89644 A4 1.91158 0.00002 0.00111 -0.00014 0.00099 1.91257 A5 1.89128 0.00004 -0.00150 -0.00066 -0.00213 1.88916 A6 1.84873 -0.00008 0.00278 0.00101 0.00378 1.85251 A7 1.99062 0.00019 0.00176 0.00097 0.00265 1.99327 A8 1.90816 -0.00013 0.00107 0.00013 0.00122 1.90938 A9 1.90382 -0.00007 -0.00124 0.00006 -0.00116 1.90266 A10 1.92788 -0.00002 0.00085 0.00023 0.00109 1.92897 A11 1.88015 0.00002 -0.00061 -0.00066 -0.00124 1.87891 A12 1.84742 0.00000 -0.00220 -0.00088 -0.00309 1.84432 A13 2.11247 -0.00004 0.00070 0.00058 0.00125 2.11372 A14 2.02747 -0.00002 -0.00060 -0.00032 -0.00091 2.02656 A15 2.14305 0.00006 -0.00013 -0.00026 -0.00037 2.14267 A16 2.09283 -0.00001 0.00108 0.00026 0.00133 2.09417 A17 2.14953 0.00001 -0.00073 -0.00018 -0.00091 2.14862 A18 2.04078 0.00000 -0.00034 -0.00008 -0.00042 2.04037 A19 1.92182 0.00008 -0.00114 -0.00026 -0.00141 1.92041 A20 1.90758 0.00006 -0.00036 0.00034 -0.00002 1.90756 A21 1.94101 -0.00003 0.00012 -0.00003 0.00010 1.94111 A22 1.92116 -0.00021 0.00139 0.00026 0.00166 1.92282 A23 1.91591 0.00015 -0.00168 0.00005 -0.00163 1.91428 A24 1.85533 -0.00005 0.00179 -0.00035 0.00143 1.85677 A25 1.98448 0.00005 -0.00023 -0.00078 -0.00108 1.98340 A26 1.91289 0.00007 0.00025 -0.00005 0.00022 1.91311 A27 1.90764 -0.00030 0.00270 0.00024 0.00296 1.91060 A28 1.91198 -0.00009 0.00127 0.00009 0.00139 1.91337 A29 1.89286 0.00017 -0.00283 0.00041 -0.00240 1.89046 A30 1.84900 0.00011 -0.00126 0.00016 -0.00111 1.84789 D1 -0.37345 -0.00005 0.01420 0.00892 0.02313 -0.35032 D2 -2.54132 -0.00006 0.01098 0.00782 0.01880 -2.52252 D3 1.72926 0.00005 0.01370 0.00877 0.02246 1.75172 D4 -2.52742 0.00006 0.01518 0.00961 0.02479 -2.50263 D5 1.58789 0.00005 0.01195 0.00851 0.02047 1.60836 D6 -0.42472 0.00016 0.01468 0.00945 0.02413 -0.40059 D7 1.75253 0.00006 0.01295 0.00863 0.02158 1.77411 D8 -0.41534 0.00005 0.00973 0.00753 0.01725 -0.39809 D9 -2.42795 0.00016 0.01245 0.00847 0.02091 -2.40704 D10 -0.34757 0.00003 -0.01334 -0.00836 -0.02170 -0.36927 D11 -2.49384 0.00006 -0.01502 -0.00789 -0.02290 -2.51675 D12 1.77009 0.00007 -0.01516 -0.00820 -0.02337 1.74672 D13 1.79854 -0.00011 -0.01650 -0.00945 -0.02595 1.77259 D14 -0.34774 -0.00007 -0.01818 -0.00898 -0.02716 -0.37489 D15 -2.36699 -0.00007 -0.01832 -0.00928 -0.02762 -2.39461 D16 -2.47550 -0.00017 -0.01342 -0.00869 -0.02210 -2.49760 D17 1.66141 -0.00013 -0.01510 -0.00821 -0.02331 1.63810 D18 -0.35785 -0.00013 -0.01525 -0.00852 -0.02377 -0.38162 D19 0.60823 0.00004 -0.00716 -0.00470 -0.01188 0.59635 D20 -2.55417 -0.00001 -0.00831 -0.00509 -0.01341 -2.56759 D21 2.76549 0.00000 -0.00377 -0.00363 -0.00742 2.75807 D22 -0.39692 -0.00006 -0.00493 -0.00402 -0.00895 -0.40587 D23 -1.50765 0.00000 -0.00629 -0.00493 -0.01123 -1.51887 D24 1.61313 -0.00006 -0.00744 -0.00532 -0.01276 1.60037 D25 -0.03643 -0.00010 -0.00106 -0.00048 -0.00153 -0.03796 D26 3.11508 -0.00006 -0.00192 -0.00069 -0.00261 3.11248 D27 3.12739 -0.00004 0.00018 -0.00006 0.00011 3.12749 D28 -0.00429 0.00000 -0.00069 -0.00027 -0.00097 -0.00525 D29 -0.71832 0.00013 0.00283 0.00114 0.00397 -0.71434 D30 1.39407 -0.00004 0.00361 0.00152 0.00513 1.39919 D31 -2.84604 -0.00009 0.00565 0.00127 0.00693 -2.83910 D32 2.41396 0.00009 0.00364 0.00134 0.00498 2.41894 D33 -1.75684 -0.00009 0.00442 0.00172 0.00613 -1.75071 D34 0.28624 -0.00013 0.00646 0.00147 0.00794 0.29418 D35 0.88273 -0.00012 0.00498 0.00341 0.00837 0.89110 D36 3.02951 -0.00006 0.00610 0.00286 0.00894 3.03844 D37 -1.24315 0.00011 0.00372 0.00333 0.00704 -1.23610 D38 -1.22150 -0.00011 0.00525 0.00299 0.00824 -1.21326 D39 0.92527 -0.00006 0.00637 0.00244 0.00881 0.93408 D40 2.93581 0.00012 0.00400 0.00291 0.00691 2.94272 D41 3.02527 -0.00002 0.00325 0.00324 0.00649 3.03176 D42 -1.11114 0.00004 0.00437 0.00268 0.00705 -1.10409 D43 0.89939 0.00021 0.00200 0.00315 0.00516 0.90455 Item Value Threshold Converged? Maximum Force 0.000774 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.040571 0.001800 NO RMS Displacement 0.010362 0.001200 NO Predicted change in Energy=-9.319439D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071851 -0.203768 -0.135406 2 6 0 0.435222 -0.265059 0.192036 3 6 0 1.204009 0.956282 -0.218110 4 6 0 0.647682 2.172112 -0.168968 5 6 0 -0.782713 2.325412 0.255529 6 6 0 -1.639543 1.206939 -0.364617 7 1 0 -1.628688 -0.699335 0.683053 8 1 0 0.874160 -1.171517 -0.265777 9 1 0 2.230754 0.792034 -0.530909 10 1 0 1.181314 3.078874 -0.432456 11 1 0 -0.842957 2.284311 1.361799 12 1 0 -2.670165 1.262435 0.036077 13 1 0 -1.184909 3.310928 -0.042227 14 1 0 -1.726598 1.397577 -1.451978 15 1 0 -1.261225 -0.805023 -1.044187 16 1 0 0.562603 -0.390916 1.288734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543451 0.000000 3 C 2.555796 1.500309 0.000000 4 C 2.933040 2.472906 1.337967 0.000000 5 C 2.575497 2.863204 2.458844 1.499909 0.000000 6 C 1.537825 2.604091 2.858335 2.490228 1.539389 7 H 1.107036 2.165506 3.402548 3.762048 3.169786 8 H 2.177267 1.106311 2.153741 3.352688 3.904549 9 H 3.472066 2.205455 1.085829 2.131134 3.471414 10 H 3.992584 3.482604 2.133508 1.084623 2.213239 11 H 2.912826 3.082431 2.906862 2.139589 1.108672 12 H 2.175722 3.464244 3.894556 3.446399 2.177282 13 H 3.517748 3.932860 3.358902 2.161332 1.105288 14 H 2.174019 3.184431 3.210238 2.807708 2.160411 15 H 1.106008 2.167427 3.140378 3.643249 3.423135 16 H 2.175922 1.111222 2.120595 2.949787 3.202472 6 7 8 9 10 6 C 0.000000 7 H 2.175226 0.000000 8 H 3.462011 2.717992 0.000000 9 H 3.896023 4.311980 2.401287 0.000000 10 H 3.386144 4.838939 4.264733 2.518065 0.000000 11 H 2.185359 3.159148 4.188108 3.906013 2.819283 12 H 1.107167 2.313394 4.310160 4.955982 4.284024 13 H 2.176556 4.099412 4.937819 4.272047 2.409385 14 H 1.107373 2.994158 3.843339 4.108002 3.510290 15 H 2.157065 1.769056 2.302197 3.874011 4.628700 16 H 3.183733 2.294281 1.767175 2.737371 3.922339 11 12 13 14 15 11 H 0.000000 12 H 2.477995 0.000000 13 H 1.772615 2.531490 0.000000 14 H 3.079685 1.767170 2.437567 0.000000 15 H 3.937982 2.725154 4.236838 2.287861 0.000000 16 H 3.022876 3.841029 4.304521 3.993826 2.990042 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.008950 1.054379 0.056898 2 6 0 1.388356 -0.412285 -0.238385 3 6 0 0.352533 -1.412458 0.183102 4 6 0 -0.952620 -1.125370 0.117430 5 6 0 -1.399626 0.232085 -0.337793 6 6 0 -0.491417 1.317108 0.268509 7 1 0 1.383173 1.686647 -0.771186 8 1 0 2.362997 -0.641596 0.232164 9 1 0 0.726324 -2.375285 0.518168 10 1 0 -1.729114 -1.832442 0.388563 11 1 0 -1.362935 0.277679 -1.444920 12 1 0 -0.758975 2.304855 -0.154086 13 1 0 -2.450097 0.423838 -0.052483 14 1 0 -0.705103 1.383664 1.353028 15 1 0 1.549412 1.383952 0.963835 16 1 0 1.547264 -0.532066 -1.331643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6321046 4.5695948 2.5639931 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 146.3810616047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000041 -0.000003 -0.001310 Ang= 0.15 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) = -0.193527121559E-02 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9999 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 0.000912733 0.000125027 0.000195791 2 6 -0.000249632 0.000938208 -0.000047948 3 6 -0.000672176 0.000496706 -0.000063454 4 6 0.000769549 -0.000766847 0.000193102 5 6 -0.000489001 -0.000842170 -0.001091427 6 6 -0.000586417 0.001146016 0.001371276 7 1 -0.000000604 0.000298268 -0.000394842 8 1 -0.000031141 -0.000063817 -0.000400200 9 1 -0.000016694 -0.000008322 0.000032160 10 1 -0.000053699 -0.000033152 -0.000075085 11 1 -0.000248777 -0.000125278 0.000335593 12 1 0.000791249 -0.000005739 -0.000157143 13 1 -0.000007469 0.000409699 0.000289025 14 1 0.000291877 -0.000526203 -0.000375984 15 1 -0.000409508 -0.000850846 -0.000228823 16 1 -0.000000290 -0.000191550 0.000417959 ------------------------------------------------------------------- Cartesian Forces: Max 0.001371276 RMS 0.000512380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000947653 RMS 0.000250686 Search for a local minimum. Step number 40 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 DE= -1.47D-05 DEPred=-9.32D-06 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 2.2713D+00 3.1618D-01 Trust test= 1.58D+00 RLast= 1.05D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 0 0 1 1 1 0 -1 1 1 1 0 -1 1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 1 0 0 0 0 1 0 0 0 0 1 0 Eigenvalues --- 0.00056 0.00275 0.00663 0.01505 0.01786 Eigenvalues --- 0.02652 0.02837 0.03332 0.03656 0.04063 Eigenvalues --- 0.04335 0.05651 0.06155 0.06795 0.08357 Eigenvalues --- 0.08430 0.09316 0.10537 0.11030 0.11661 Eigenvalues --- 0.12222 0.13689 0.15282 0.16369 0.18186 Eigenvalues --- 0.20308 0.24523 0.25438 0.25546 0.26832 Eigenvalues --- 0.27651 0.30766 0.35294 0.41774 0.52442 Eigenvalues --- 0.56186 0.58153 0.62393 0.66001 0.78983 Eigenvalues --- 0.94117 1.17059 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-6.62077477D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.05677 -0.73375 -0.35385 -0.10116 0.13199 Iteration 1 RMS(Cart)= 0.01885649 RMS(Int)= 0.00021373 Iteration 2 RMS(Cart)= 0.00024955 RMS(Int)= 0.00007422 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91670 -0.00050 0.00110 0.00043 0.00146 2.91816 R2 2.90607 0.00002 -0.00189 -0.00041 -0.00236 2.90371 R3 2.09199 -0.00043 0.00128 0.00038 0.00166 2.09366 R4 2.09005 0.00072 -0.00157 -0.00017 -0.00174 2.08831 R5 2.83517 -0.00041 -0.00041 -0.00016 -0.00057 2.83461 R6 2.09063 0.00021 -0.00098 -0.00024 -0.00122 2.08940 R7 2.09990 0.00043 -0.00015 -0.00015 -0.00029 2.09961 R8 2.52839 -0.00095 0.00009 -0.00014 0.00001 2.52840 R9 2.05192 -0.00002 0.00038 0.00018 0.00056 2.05248 R10 2.83442 0.00023 -0.00007 0.00013 0.00012 2.83454 R11 2.04964 -0.00004 0.00029 0.00000 0.00029 2.04993 R12 2.90902 -0.00083 0.00066 -0.00067 0.00001 2.90904 R13 2.09509 0.00035 -0.00110 0.00002 -0.00108 2.09400 R14 2.08869 0.00029 -0.00003 -0.00003 -0.00006 2.08863 R15 2.09224 -0.00079 0.00152 -0.00025 0.00126 2.09351 R16 2.09263 0.00026 -0.00110 0.00010 -0.00100 2.09163 A1 2.01363 -0.00029 0.00004 0.00024 -0.00010 2.01353 A2 1.89285 0.00022 -0.00461 -0.00108 -0.00558 1.88728 A3 1.89644 0.00013 0.00163 0.00074 0.00249 1.89893 A4 1.91257 -0.00007 0.00133 -0.00022 0.00120 1.91378 A5 1.88916 0.00024 -0.00230 -0.00103 -0.00321 1.88595 A6 1.85251 -0.00023 0.00437 0.00149 0.00581 1.85833 A7 1.99327 0.00023 0.00325 0.00126 0.00421 1.99748 A8 1.90938 -0.00023 0.00128 -0.00030 0.00107 1.91045 A9 1.90266 -0.00005 -0.00126 0.00004 -0.00117 1.90149 A10 1.92897 -0.00003 0.00135 0.00068 0.00210 1.93107 A11 1.87891 -0.00004 -0.00161 -0.00109 -0.00260 1.87631 A12 1.84432 0.00011 -0.00364 -0.00077 -0.00444 1.83988 A13 2.11372 0.00003 0.00151 0.00137 0.00276 2.11649 A14 2.02656 -0.00003 -0.00121 -0.00085 -0.00200 2.02456 A15 2.14267 0.00000 -0.00034 -0.00053 -0.00081 2.14186 A16 2.09417 -0.00002 0.00161 0.00036 0.00190 2.09607 A17 2.14862 0.00002 -0.00102 -0.00020 -0.00119 2.14744 A18 2.04037 0.00000 -0.00059 -0.00016 -0.00071 2.03966 A19 1.92041 0.00002 -0.00155 -0.00089 -0.00251 1.91790 A20 1.90756 0.00018 -0.00016 0.00080 0.00064 1.90820 A21 1.94111 -0.00010 0.00027 -0.00018 0.00013 1.94124 A22 1.92282 -0.00028 0.00175 0.00096 0.00272 1.92554 A23 1.91428 0.00028 -0.00174 -0.00002 -0.00173 1.91256 A24 1.85677 -0.00010 0.00157 -0.00063 0.00093 1.85770 A25 1.98340 0.00011 -0.00106 -0.00113 -0.00245 1.98095 A26 1.91311 0.00007 0.00028 0.00000 0.00038 1.91349 A27 1.91060 -0.00050 0.00305 0.00012 0.00322 1.91382 A28 1.91337 -0.00015 0.00156 0.00029 0.00193 1.91529 A29 1.89046 0.00031 -0.00264 0.00039 -0.00216 1.88830 A30 1.84789 0.00016 -0.00123 0.00044 -0.00083 1.84706 D1 -0.35032 -0.00004 0.02681 0.01562 0.04243 -0.30789 D2 -2.52252 0.00001 0.02166 0.01402 0.03568 -2.48683 D3 1.75172 0.00002 0.02599 0.01508 0.04104 1.79276 D4 -2.50263 0.00009 0.02867 0.01659 0.04529 -2.45734 D5 1.60836 0.00014 0.02352 0.01499 0.03855 1.64690 D6 -0.40059 0.00016 0.02786 0.01605 0.04390 -0.35669 D7 1.77411 0.00017 0.02509 0.01501 0.04008 1.81419 D8 -0.39809 0.00022 0.01993 0.01342 0.03334 -0.36475 D9 -2.40704 0.00024 0.02427 0.01448 0.03870 -2.36835 D10 -0.36927 -0.00002 -0.02485 -0.01468 -0.03951 -0.40878 D11 -2.51675 0.00004 -0.02633 -0.01426 -0.04057 -2.55731 D12 1.74672 0.00009 -0.02674 -0.01486 -0.04162 1.70510 D13 1.77259 0.00000 -0.02988 -0.01611 -0.04601 1.72657 D14 -0.37489 0.00006 -0.03136 -0.01569 -0.04707 -0.42196 D15 -2.39461 0.00011 -0.03177 -0.01629 -0.04812 -2.44273 D16 -2.49760 -0.00018 -0.02524 -0.01503 -0.04023 -2.53784 D17 1.63810 -0.00012 -0.02672 -0.01461 -0.04129 1.59681 D18 -0.38162 -0.00007 -0.02713 -0.01520 -0.04234 -0.42395 D19 0.59635 0.00011 -0.01397 -0.00838 -0.02243 0.57392 D20 -2.56759 0.00003 -0.01594 -0.00870 -0.02468 -2.59227 D21 2.75807 -0.00004 -0.00879 -0.00729 -0.01613 2.74193 D22 -0.40587 -0.00012 -0.01076 -0.00761 -0.01839 -0.42426 D23 -1.51887 0.00005 -0.01330 -0.00846 -0.02178 -1.54065 D24 1.60037 -0.00003 -0.01527 -0.00878 -0.02403 1.57634 D25 -0.03796 -0.00016 -0.00173 -0.00034 -0.00206 -0.04003 D26 3.11248 -0.00008 -0.00267 -0.00060 -0.00326 3.10922 D27 3.12749 -0.00008 0.00038 0.00000 0.00035 3.12785 D28 -0.00525 0.00001 -0.00056 -0.00027 -0.00084 -0.00609 D29 -0.71434 0.00017 0.00495 0.00154 0.00653 -0.70781 D30 1.39919 -0.00005 0.00605 0.00268 0.00872 1.40792 D31 -2.83910 -0.00013 0.00803 0.00229 0.01034 -2.82877 D32 2.41894 0.00009 0.00584 0.00179 0.00765 2.42659 D33 -1.75071 -0.00013 0.00693 0.00292 0.00984 -1.74087 D34 0.29418 -0.00021 0.00891 0.00254 0.01145 0.30563 D35 0.89110 -0.00011 0.00919 0.00627 0.01541 0.90651 D36 3.03844 -0.00004 0.00998 0.00569 0.01561 3.05406 D37 -1.23610 0.00024 0.00790 0.00659 0.01447 -1.22163 D38 -1.21326 -0.00016 0.00926 0.00524 0.01449 -1.19878 D39 0.93408 -0.00010 0.01004 0.00466 0.01469 0.94877 D40 2.94272 0.00018 0.00797 0.00555 0.01355 2.95626 D41 3.03176 -0.00004 0.00736 0.00545 0.01278 3.04454 D42 -1.10409 0.00002 0.00814 0.00487 0.01299 -1.09110 D43 0.90455 0.00030 0.00606 0.00576 0.01184 0.91639 Item Value Threshold Converged? Maximum Force 0.000948 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.070935 0.001800 NO RMS Displacement 0.018847 0.001200 NO Predicted change in Energy=-1.426444D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.075628 -0.202632 -0.123154 2 6 0 0.437269 -0.268349 0.179265 3 6 0 1.203426 0.958839 -0.217015 4 6 0 0.645907 2.173825 -0.160898 5 6 0 -0.787107 2.325321 0.255561 6 6 0 -1.636345 1.205938 -0.373340 7 1 0 -1.616739 -0.674618 0.720590 8 1 0 0.869271 -1.168106 -0.296450 9 1 0 2.232724 0.798848 -0.524622 10 1 0 1.181975 3.082726 -0.412441 11 1 0 -0.854162 2.284515 1.360876 12 1 0 -2.675197 1.266002 0.006763 13 1 0 -1.189546 3.309519 -0.046078 14 1 0 -1.702069 1.392445 -1.462374 15 1 0 -1.287560 -0.819152 -1.015455 16 1 0 0.580875 -0.413839 1.271364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544226 0.000000 3 C 2.559670 1.500009 0.000000 4 C 2.934732 2.474562 1.337971 0.000000 5 C 2.572394 2.869153 2.460248 1.499972 0.000000 6 C 1.536575 2.603607 2.854784 2.488094 1.539396 7 H 1.107915 2.162645 3.391255 3.743022 3.147089 8 H 2.178257 1.105664 2.154499 3.352129 3.905423 9 H 3.479846 2.204093 1.086128 2.130925 3.472489 10 H 3.996753 3.483448 2.132967 1.084779 2.212956 11 H 2.904701 3.095337 2.912185 2.139685 1.108099 12 H 2.175404 3.474397 3.897196 3.447025 2.179206 13 H 3.514843 3.936807 3.358754 2.161452 1.105256 14 H 2.174904 3.167015 3.190742 2.795959 2.158405 15 H 1.105085 2.169279 3.162873 3.664215 3.428358 16 H 2.175613 1.111067 2.118274 2.958311 3.225868 6 7 8 9 10 6 C 0.000000 7 H 2.175674 0.000000 8 H 3.452550 2.730961 0.000000 9 H 3.893366 4.305812 2.404158 0.000000 10 H 3.386265 4.820186 4.263896 2.516497 0.000000 11 H 2.186926 3.122172 4.199707 3.910393 2.815608 12 H 1.107836 2.322905 4.310461 4.958658 4.284156 13 H 2.175266 4.079659 4.934627 4.271347 2.410347 14 H 1.106842 3.007551 3.811507 4.088316 3.503872 15 H 2.152893 1.772879 2.300142 3.905283 4.656917 16 H 3.200748 2.280540 1.763557 2.724845 3.927147 11 12 13 14 15 11 H 0.000000 12 H 2.487400 0.000000 13 H 1.772748 2.527036 0.000000 14 H 3.079850 1.766729 2.437980 0.000000 15 H 3.932878 2.705242 4.242077 2.294061 0.000000 16 H 3.057524 3.875962 4.328214 3.993472 2.980749 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000450 1.063663 0.043232 2 6 0 1.394632 -0.404844 -0.226470 3 6 0 0.359564 -1.410565 0.182414 4 6 0 -0.946879 -1.130879 0.110656 5 6 0 -1.402019 0.226493 -0.336898 6 6 0 -0.498001 1.310725 0.277049 7 1 0 1.350427 1.676984 -0.810482 8 1 0 2.362954 -0.621835 0.261136 9 1 0 0.736374 -2.374268 0.512511 10 1 0 -1.719966 -1.845981 0.370872 11 1 0 -1.368289 0.278371 -1.443268 12 1 0 -0.778777 2.303941 -0.125428 13 1 0 -2.452294 0.412091 -0.046956 14 1 0 -0.702607 1.356534 1.363850 15 1 0 1.549607 1.422226 0.932655 16 1 0 1.576090 -0.535619 -1.314790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6338930 4.5685421 2.5619598 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 146.3780341053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000048 -0.000070 -0.003108 Ang= 0.36 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) = -0.195874685966E-02 A.U. after 12 cycles NFock= 11 Conv=0.22D-08 -V/T= 0.9999 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 0.001436101 0.000087019 0.000873415 2 6 -0.000473745 0.000981390 0.000113143 3 6 -0.000702446 0.000508713 -0.000180630 4 6 0.000932831 -0.000692770 0.000319114 5 6 -0.000496024 -0.000866068 -0.001434072 6 6 -0.000994577 0.001742230 0.001861200 7 1 -0.000261178 0.000407485 -0.000996003 8 1 0.000079302 -0.000108356 -0.000895946 9 1 -0.000071552 0.000040958 0.000000318 10 1 -0.000092222 -0.000044414 -0.000117465 11 1 -0.000338240 -0.000201393 0.000478634 12 1 0.001118472 -0.000015688 -0.000151211 13 1 0.000075745 0.000552610 0.000390913 14 1 0.000268996 -0.000741713 -0.000729845 15 1 -0.000418906 -0.001466249 -0.000227421 16 1 -0.000062556 -0.000183755 0.000695856 ------------------------------------------------------------------- Cartesian Forces: Max 0.001861200 RMS 0.000722634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001101557 RMS 0.000357146 Search for a local minimum. Step number 41 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 DE= -2.35D-05 DEPred=-1.43D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 2.2713D+00 5.7250D-01 Trust test= 1.65D+00 RLast= 1.91D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 0 -1 1 1 1 0 -1 1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 1 0 0 0 0 1 0 0 0 0 1 ITU= 0 Eigenvalues --- 0.00024 0.00277 0.00674 0.01505 0.01799 Eigenvalues --- 0.02682 0.02829 0.03361 0.03673 0.04057 Eigenvalues --- 0.04312 0.05709 0.06076 0.06782 0.08228 Eigenvalues --- 0.08381 0.09291 0.10467 0.11045 0.11659 Eigenvalues --- 0.12256 0.13398 0.15213 0.16634 0.18240 Eigenvalues --- 0.20262 0.24735 0.25524 0.25609 0.26924 Eigenvalues --- 0.27642 0.30831 0.35282 0.44356 0.52450 Eigenvalues --- 0.56311 0.58542 0.62761 0.69118 0.79347 Eigenvalues --- 1.08754 1.13635 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-1.22666034D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06376 2.07743 -2.59184 0.10502 0.34564 Iteration 1 RMS(Cart)= 0.03377119 RMS(Int)= 0.00071090 Iteration 2 RMS(Cart)= 0.00079922 RMS(Int)= 0.00030574 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00030574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91816 -0.00068 0.00166 0.00094 0.00232 2.92049 R2 2.90371 0.00047 -0.00309 -0.00074 -0.00408 2.89963 R3 2.09366 -0.00080 0.00218 0.00066 0.00283 2.09649 R4 2.08831 0.00108 -0.00234 -0.00080 -0.00314 2.08517 R5 2.83461 -0.00032 -0.00087 -0.00014 -0.00099 2.83362 R6 2.08940 0.00050 -0.00143 -0.00072 -0.00214 2.08726 R7 2.09961 0.00070 -0.00019 -0.00024 -0.00043 2.09919 R8 2.52840 -0.00097 0.00015 -0.00043 -0.00005 2.52835 R9 2.05248 -0.00007 0.00059 0.00047 0.00106 2.05355 R10 2.83454 0.00024 0.00005 0.00037 0.00065 2.83519 R11 2.04993 -0.00006 0.00042 0.00008 0.00049 2.05043 R12 2.90904 -0.00081 0.00067 -0.00118 -0.00043 2.90860 R13 2.09400 0.00051 -0.00222 0.00043 -0.00179 2.09221 R14 2.08863 0.00036 0.00040 -0.00023 0.00017 2.08880 R15 2.09351 -0.00110 0.00201 -0.00029 0.00172 2.09523 R16 2.09163 0.00058 -0.00152 0.00008 -0.00144 2.09019 A1 2.01353 -0.00045 0.00009 0.00004 -0.00143 2.01210 A2 1.88728 0.00057 -0.00752 -0.00200 -0.00903 1.87824 A3 1.89893 -0.00001 0.00296 0.00136 0.00478 1.90371 A4 1.91378 -0.00021 0.00181 -0.00008 0.00211 1.91589 A5 1.88595 0.00053 -0.00371 -0.00172 -0.00493 1.88102 A6 1.85833 -0.00045 0.00711 0.00269 0.00961 1.86794 A7 1.99748 0.00030 0.00526 0.00223 0.00628 2.00376 A8 1.91045 -0.00031 0.00188 -0.00056 0.00170 1.91215 A9 1.90149 -0.00007 -0.00180 0.00001 -0.00156 1.89992 A10 1.93107 -0.00011 0.00230 0.00160 0.00416 1.93523 A11 1.87631 -0.00007 -0.00265 -0.00240 -0.00464 1.87167 A12 1.83988 0.00027 -0.00604 -0.00123 -0.00740 1.83248 A13 2.11649 0.00010 0.00246 0.00279 0.00477 2.12126 A14 2.02456 -0.00002 -0.00193 -0.00190 -0.00360 2.02096 A15 2.14186 -0.00008 -0.00060 -0.00090 -0.00126 2.14060 A16 2.09607 -0.00002 0.00251 0.00074 0.00296 2.09903 A17 2.14744 0.00004 -0.00162 -0.00035 -0.00183 2.14561 A18 2.03966 -0.00002 -0.00088 -0.00039 -0.00112 2.03853 A19 1.91790 -0.00004 -0.00275 -0.00169 -0.00477 1.91312 A20 1.90820 0.00030 0.00000 0.00150 0.00152 1.90972 A21 1.94124 -0.00020 0.00044 -0.00028 0.00032 1.94156 A22 1.92554 -0.00039 0.00288 0.00186 0.00479 1.93033 A23 1.91256 0.00047 -0.00246 -0.00013 -0.00246 1.91010 A24 1.85770 -0.00014 0.00213 -0.00120 0.00089 1.85859 A25 1.98095 0.00019 -0.00230 -0.00215 -0.00551 1.97545 A26 1.91349 0.00005 0.00057 0.00005 0.00103 1.91452 A27 1.91382 -0.00069 0.00451 0.00018 0.00489 1.91871 A28 1.91529 -0.00017 0.00254 0.00059 0.00346 1.91875 A29 1.88830 0.00041 -0.00375 0.00084 -0.00256 1.88574 A30 1.84706 0.00020 -0.00157 0.00069 -0.00104 1.84602 D1 -0.30789 -0.00004 0.04544 0.03067 0.07610 -0.23179 D2 -2.48683 0.00013 0.03707 0.02732 0.06442 -2.42242 D3 1.79276 0.00002 0.04423 0.02908 0.07316 1.86592 D4 -2.45734 0.00011 0.04891 0.03231 0.08132 -2.37601 D5 1.64690 0.00027 0.04054 0.02896 0.06964 1.71654 D6 -0.35669 0.00016 0.04770 0.03072 0.07839 -0.27831 D7 1.81419 0.00034 0.04294 0.02948 0.07233 1.88653 D8 -0.36475 0.00051 0.03457 0.02614 0.06065 -0.30410 D9 -2.36835 0.00039 0.04173 0.02789 0.06940 -2.29895 D10 -0.40878 -0.00006 -0.04276 -0.02810 -0.07080 -0.47958 D11 -2.55731 -0.00002 -0.04487 -0.02738 -0.07217 -2.62948 D12 1.70510 0.00010 -0.04586 -0.02835 -0.07430 1.63080 D13 1.72657 0.00020 -0.05122 -0.03078 -0.08209 1.64448 D14 -0.42196 0.00024 -0.05333 -0.03007 -0.08346 -0.50543 D15 -2.44273 0.00036 -0.05432 -0.03103 -0.08560 -2.52833 D16 -2.53784 -0.00015 -0.04384 -0.02858 -0.07228 -2.61012 D17 1.59681 -0.00011 -0.04596 -0.02786 -0.07365 1.52316 D18 -0.42395 0.00001 -0.04695 -0.02883 -0.07579 -0.49974 D19 0.57392 0.00020 -0.02328 -0.01718 -0.04074 0.53319 D20 -2.59227 0.00008 -0.02659 -0.01776 -0.04450 -2.63677 D21 2.74193 -0.00007 -0.01502 -0.01493 -0.03018 2.71175 D22 -0.42426 -0.00019 -0.01833 -0.01551 -0.03394 -0.45820 D23 -1.54065 0.00015 -0.02248 -0.01690 -0.03942 -1.58007 D24 1.57634 0.00003 -0.02579 -0.01748 -0.04318 1.53316 D25 -0.04003 -0.00025 -0.00313 -0.00011 -0.00323 -0.04326 D26 3.10922 -0.00011 -0.00452 -0.00073 -0.00517 3.10405 D27 3.12785 -0.00012 0.00042 0.00051 0.00082 3.12867 D28 -0.00609 0.00002 -0.00097 -0.00010 -0.00112 -0.00721 D29 -0.70781 0.00026 0.00777 0.00333 0.01125 -0.69656 D30 1.40792 -0.00006 0.00960 0.00552 0.01512 1.42304 D31 -2.82877 -0.00017 0.01246 0.00482 0.01734 -2.81142 D32 2.42659 0.00013 0.00908 0.00390 0.01307 2.43966 D33 -1.74087 -0.00019 0.01090 0.00610 0.01694 -1.72392 D34 0.30563 -0.00030 0.01377 0.00539 0.01916 0.32480 D35 0.90651 -0.00009 0.01651 0.01138 0.02767 0.93418 D36 3.05406 -0.00002 0.01754 0.01037 0.02769 3.08175 D37 -1.22163 0.00036 0.01498 0.01197 0.02688 -1.19476 D38 -1.19878 -0.00018 0.01644 0.00941 0.02580 -1.17298 D39 0.94877 -0.00011 0.01747 0.00840 0.02582 0.97459 D40 2.95626 0.00027 0.01491 0.01000 0.02501 2.98127 D41 3.04454 -0.00006 0.01362 0.00985 0.02338 3.06792 D42 -1.09110 0.00001 0.01465 0.00884 0.02340 -1.06770 D43 0.91639 0.00039 0.01209 0.01044 0.02259 0.93898 Item Value Threshold Converged? Maximum Force 0.001102 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.122061 0.001800 NO RMS Displacement 0.033743 0.001200 NO Predicted change in Energy=-2.363581D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.081799 -0.199896 -0.101063 2 6 0 0.440246 -0.273895 0.156498 3 6 0 1.202040 0.963120 -0.214883 4 6 0 0.642514 2.176534 -0.146634 5 6 0 -0.795231 2.324716 0.255704 6 6 0 -1.630293 1.203929 -0.388923 7 1 0 -1.593498 -0.628302 0.785182 8 1 0 0.858491 -1.161126 -0.351322 9 1 0 2.235796 0.810169 -0.512962 10 1 0 1.182541 3.088968 -0.377170 11 1 0 -0.874714 2.284167 1.359254 12 1 0 -2.682524 1.271520 -0.046049 13 1 0 -1.198014 3.307004 -0.051973 14 1 0 -1.657768 1.381592 -1.480294 15 1 0 -1.333568 -0.842924 -0.961688 16 1 0 0.612874 -0.454293 1.238914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545456 0.000000 3 C 2.565440 1.499487 0.000000 4 C 2.936452 2.477378 1.337946 0.000000 5 C 2.565749 2.879067 2.462618 1.500316 0.000000 6 C 1.534416 2.601649 2.847874 2.484012 1.539167 7 H 1.109413 2.158000 3.368648 3.706095 3.104495 8 H 2.179752 1.104531 2.156169 3.350897 3.905684 9 H 3.492324 2.201675 1.086690 2.130656 3.474453 10 H 4.002512 3.484918 2.132122 1.085040 2.212735 11 H 2.888941 3.117599 2.921640 2.140389 1.107151 12 H 2.174951 3.490133 3.900443 3.447470 2.182235 13 H 3.509169 3.943374 3.358659 2.162052 1.105346 14 H 2.176034 3.133909 3.155136 2.775226 2.155723 15 H 1.103426 2.172682 3.201378 3.699505 3.435956 16 H 2.175356 1.110841 2.114167 2.973528 3.266856 6 7 8 9 10 6 C 0.000000 7 H 2.176453 0.000000 8 H 3.433503 2.754595 0.000000 9 H 3.888068 4.291605 2.410208 0.000000 10 H 3.386081 4.782840 4.262508 2.514102 0.000000 11 H 2.189506 3.054290 4.219017 3.918307 2.809835 12 H 1.108748 2.342274 4.306941 4.961927 4.283864 13 H 2.173321 4.042756 4.927779 4.270567 2.412537 14 H 1.106079 3.029222 3.751207 4.052418 3.492760 15 H 2.146093 1.779096 2.297590 3.959094 4.704492 16 H 3.229759 2.259254 1.757496 2.702186 3.935854 11 12 13 14 15 11 H 0.000000 12 H 2.503699 0.000000 13 H 1.772648 2.519326 0.000000 14 H 3.080722 1.766153 2.441042 0.000000 15 H 3.921227 2.670010 4.250631 2.307061 0.000000 16 H 3.118743 3.935633 4.369560 3.990035 2.963498 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 0.981353 1.082076 0.018570 2 6 0 1.406377 -0.386782 -0.205585 3 6 0 0.376367 -1.405726 0.180803 4 6 0 -0.932995 -1.143140 0.098829 5 6 0 -1.406600 0.212747 -0.335008 6 6 0 -0.512955 1.297419 0.292623 7 1 0 1.285583 1.660189 -0.878105 8 1 0 2.363003 -0.578059 0.312360 9 1 0 0.761991 -2.369722 0.501585 10 1 0 -1.697519 -1.874350 0.339966 11 1 0 -1.378588 0.276290 -1.439980 12 1 0 -0.819513 2.298162 -0.073240 13 1 0 -2.457251 0.384127 -0.037433 14 1 0 -0.698993 1.305994 1.382910 15 1 0 1.543476 1.493541 0.874294 16 1 0 1.628532 -0.535733 -1.283745 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6382134 4.5677999 2.5600240 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 146.3847577813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.000021 -0.000253 -0.006991 Ang= 0.80 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) = -0.198413486456E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9999 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 0.002344111 0.000057811 0.002061560 2 6 -0.000854953 0.000931517 0.000414428 3 6 -0.000652477 0.000516837 -0.000390683 4 6 0.001085605 -0.000497899 0.000617926 5 6 -0.000381472 -0.000657821 -0.002107151 6 6 -0.001713576 0.002647895 0.002533072 7 1 -0.000771098 0.000548290 -0.001988727 8 1 0.000291235 -0.000127634 -0.001760845 9 1 -0.000185025 0.000142393 -0.000058552 10 1 -0.000164817 -0.000071992 -0.000178630 11 1 -0.000454003 -0.000351476 0.000697417 12 1 0.001576519 -0.000041454 -0.000086170 13 1 0.000251684 0.000722762 0.000542804 14 1 0.000241277 -0.001046491 -0.001243471 15 1 -0.000430052 -0.002529200 -0.000206515 16 1 -0.000182959 -0.000243539 0.001153537 ------------------------------------------------------------------- Cartesian Forces: Max 0.002647895 RMS 0.001105549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001733104 RMS 0.000564128 Search for a local minimum. Step number 42 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 DE= -2.54D-05 DEPred=-2.36D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-01 DXNew= 2.2713D+00 1.0255D+00 Trust test= 1.07D+00 RLast= 3.42D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 1 0 -1 1 1 1 0 -1 1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 1 0 0 0 0 1 0 0 0 0 ITU= 1 0 Eigenvalues --- 0.00017 0.00305 0.00685 0.01504 0.01809 Eigenvalues --- 0.02668 0.02835 0.03366 0.03673 0.04046 Eigenvalues --- 0.04320 0.05729 0.06046 0.06824 0.08206 Eigenvalues --- 0.08352 0.09265 0.10449 0.11046 0.11658 Eigenvalues --- 0.12209 0.13413 0.15272 0.16592 0.18221 Eigenvalues --- 0.20284 0.24781 0.25502 0.25616 0.26920 Eigenvalues --- 0.27633 0.30847 0.35382 0.44895 0.52538 Eigenvalues --- 0.56612 0.58822 0.62827 0.69616 0.79419 Eigenvalues --- 1.09918 1.33388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-2.55410481D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97406 -1.39281 3.71115 -2.24485 -0.04755 Iteration 1 RMS(Cart)= 0.01062845 RMS(Int)= 0.00010009 Iteration 2 RMS(Cart)= 0.00007817 RMS(Int)= 0.00007823 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92049 -0.00092 -0.00002 0.00084 0.00074 2.92123 R2 2.89963 0.00131 -0.00047 -0.00088 -0.00141 2.89821 R3 2.09649 -0.00144 0.00020 0.00088 0.00108 2.09757 R4 2.08517 0.00173 -0.00001 -0.00119 -0.00120 2.08397 R5 2.83362 -0.00007 0.00013 -0.00043 -0.00029 2.83333 R6 2.08726 0.00102 -0.00009 -0.00078 -0.00087 2.08639 R7 2.09919 0.00114 -0.00024 0.00001 -0.00024 2.09895 R8 2.52835 -0.00093 0.00058 -0.00077 -0.00013 2.52822 R9 2.05355 -0.00018 -0.00023 0.00064 0.00041 2.05395 R10 2.83519 0.00015 -0.00075 0.00077 0.00008 2.83527 R11 2.05043 -0.00010 0.00007 0.00017 0.00024 2.05067 R12 2.90860 -0.00065 0.00136 -0.00130 0.00007 2.90868 R13 2.09221 0.00074 -0.00116 0.00048 -0.00068 2.09153 R14 2.08880 0.00040 0.00002 0.00000 0.00002 2.08882 R15 2.09523 -0.00153 0.00093 -0.00036 0.00057 2.09580 R16 2.09019 0.00105 -0.00075 0.00010 -0.00066 2.08953 A1 2.01210 -0.00075 0.00043 -0.00019 -0.00016 2.01194 A2 1.87824 0.00117 -0.00079 -0.00264 -0.00332 1.87493 A3 1.90371 -0.00024 -0.00017 0.00153 0.00148 1.90519 A4 1.91589 -0.00042 0.00053 0.00000 0.00061 1.91650 A5 1.88102 0.00102 -0.00023 -0.00138 -0.00148 1.87954 A6 1.86794 -0.00082 0.00024 0.00300 0.00320 1.87114 A7 2.00376 0.00041 -0.00001 0.00210 0.00177 2.00553 A8 1.91215 -0.00037 0.00125 -0.00056 0.00077 1.91293 A9 1.89992 -0.00017 -0.00100 0.00017 -0.00077 1.89915 A10 1.93523 -0.00029 -0.00056 0.00185 0.00133 1.93655 A11 1.87167 -0.00008 0.00096 -0.00237 -0.00130 1.87037 A12 1.83248 0.00053 -0.00065 -0.00159 -0.00228 1.83019 A13 2.12126 0.00023 -0.00116 0.00315 0.00186 2.12312 A14 2.02096 0.00001 0.00084 -0.00230 -0.00140 2.01956 A15 2.14060 -0.00025 0.00033 -0.00087 -0.00048 2.14012 A16 2.09903 -0.00002 0.00031 0.00132 0.00156 2.10059 A17 2.14561 0.00007 -0.00037 -0.00055 -0.00089 2.14471 A18 2.03853 -0.00006 0.00007 -0.00076 -0.00066 2.03787 A19 1.91312 -0.00012 0.00042 -0.00117 -0.00084 1.91228 A20 1.90972 0.00045 -0.00101 0.00108 0.00008 1.90980 A21 1.94156 -0.00037 0.00004 -0.00011 -0.00004 1.94151 A22 1.93033 -0.00058 -0.00013 0.00159 0.00147 1.93180 A23 1.91010 0.00078 -0.00127 -0.00007 -0.00131 1.90879 A24 1.85859 -0.00018 0.00200 -0.00128 0.00071 1.85930 A25 1.97545 0.00036 0.00113 -0.00195 -0.00108 1.97436 A26 1.91452 -0.00002 -0.00004 0.00025 0.00030 1.91483 A27 1.91871 -0.00095 0.00215 -0.00056 0.00164 1.92035 A28 1.91875 -0.00017 0.00040 0.00058 0.00107 1.91982 A29 1.88574 0.00050 -0.00247 0.00102 -0.00135 1.88439 A30 1.84602 0.00028 -0.00137 0.00086 -0.00055 1.84547 D1 -0.23179 -0.00001 -0.00881 0.03323 0.02442 -0.20737 D2 -2.42242 0.00037 -0.00894 0.02959 0.02064 -2.40178 D3 1.86592 0.00003 -0.00829 0.03169 0.02336 1.88928 D4 -2.37601 0.00015 -0.00914 0.03538 0.02628 -2.34974 D5 1.71654 0.00053 -0.00927 0.03175 0.02249 1.73904 D6 -0.27831 0.00019 -0.00862 0.03385 0.02521 -0.25309 D7 1.88653 0.00061 -0.00895 0.03247 0.02351 1.91004 D8 -0.30410 0.00099 -0.00908 0.02883 0.01973 -0.28437 D9 -2.29895 0.00066 -0.00843 0.03094 0.02245 -2.27650 D10 -0.47958 -0.00010 0.00783 -0.02785 -0.01999 -0.49957 D11 -2.62948 -0.00012 0.00654 -0.02740 -0.02084 -2.65032 D12 1.63080 0.00010 0.00701 -0.02827 -0.02128 1.60952 D13 1.64448 0.00057 0.00750 -0.03147 -0.02399 1.62049 D14 -0.50543 0.00055 0.00620 -0.03102 -0.02484 -0.53026 D15 -2.52833 0.00078 0.00667 -0.03188 -0.02528 -2.55361 D16 -2.61012 -0.00005 0.00794 -0.02866 -0.02068 -2.63080 D17 1.52316 -0.00007 0.00664 -0.02822 -0.02153 1.50163 D18 -0.49974 0.00015 0.00711 -0.02908 -0.02197 -0.52172 D19 0.53319 0.00031 0.00548 -0.02069 -0.01529 0.51790 D20 -2.63677 0.00014 0.00522 -0.02141 -0.01623 -2.65300 D21 2.71175 -0.00011 0.00658 -0.01826 -0.01174 2.70001 D22 -0.45820 -0.00028 0.00632 -0.01898 -0.01269 -0.47089 D23 -1.58007 0.00032 0.00605 -0.02053 -0.01449 -1.59456 D24 1.53316 0.00015 0.00579 -0.02125 -0.01544 1.51772 D25 -0.04326 -0.00038 -0.00056 0.00070 0.00014 -0.04311 D26 3.10405 -0.00015 -0.00129 -0.00028 -0.00155 3.10250 D27 3.12867 -0.00020 -0.00029 0.00149 0.00117 3.12984 D28 -0.00721 0.00003 -0.00103 0.00051 -0.00053 -0.00774 D29 -0.69656 0.00043 -0.00035 0.00564 0.00533 -0.69123 D30 1.42304 -0.00007 -0.00089 0.00755 0.00666 1.42970 D31 -2.81142 -0.00023 0.00096 0.00658 0.00756 -2.80386 D32 2.43966 0.00021 0.00034 0.00656 0.00693 2.44659 D33 -1.72392 -0.00029 -0.00020 0.00847 0.00826 -1.71567 D34 0.32480 -0.00045 0.00165 0.00751 0.00916 0.33396 D35 0.93418 -0.00009 -0.00329 0.00840 0.00506 0.93924 D36 3.08175 0.00001 -0.00223 0.00777 0.00548 3.08723 D37 -1.19476 0.00052 -0.00499 0.00966 0.00465 -1.19011 D38 -1.17298 -0.00021 -0.00222 0.00680 0.00457 -1.16840 D39 0.97459 -0.00011 -0.00117 0.00617 0.00500 0.97959 D40 2.98127 0.00041 -0.00393 0.00806 0.00416 2.98543 D41 3.06792 -0.00013 -0.00383 0.00747 0.00363 3.07154 D42 -1.06770 -0.00002 -0.00277 0.00684 0.00405 -1.06365 D43 0.93898 0.00049 -0.00554 0.00873 0.00321 0.94219 Item Value Threshold Converged? Maximum Force 0.001733 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.036626 0.001800 NO RMS Displacement 0.010625 0.001200 NO Predicted change in Energy=-4.609124D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083434 -0.199039 -0.094458 2 6 0 0.441229 -0.276104 0.148668 3 6 0 1.201852 0.964305 -0.213045 4 6 0 0.641536 2.177109 -0.141862 5 6 0 -0.797894 2.325236 0.254594 6 6 0 -1.628946 1.202960 -0.392711 7 1 0 -1.584804 -0.614317 0.804564 8 1 0 0.854942 -1.158431 -0.370291 9 1 0 2.237541 0.813677 -0.506341 10 1 0 1.183464 3.090482 -0.364690 11 1 0 -0.881661 2.287261 1.357558 12 1 0 -2.684512 1.272303 -0.059602 13 1 0 -1.200391 3.306168 -0.057790 14 1 0 -1.646831 1.378026 -1.484348 15 1 0 -1.347634 -0.849349 -0.945012 16 1 0 0.622636 -0.469002 1.227358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545849 0.000000 3 C 2.567093 1.499333 0.000000 4 C 2.936639 2.478464 1.337877 0.000000 5 C 2.564242 2.883335 2.463697 1.500359 0.000000 6 C 1.533669 2.601221 2.846516 2.483341 1.539206 7 H 1.109985 2.156246 3.360510 3.693828 3.092356 8 H 2.180325 1.104073 2.156636 3.350156 3.906185 9 H 3.496301 2.200772 1.086905 2.130498 3.475298 10 H 4.004098 3.485449 2.131658 1.085168 2.212440 11 H 2.886305 3.127667 2.925412 2.140216 1.106792 12 H 2.174744 3.494453 3.901568 3.447904 2.183281 13 H 3.507349 3.945911 3.358452 2.162068 1.105357 14 H 2.176315 3.124562 3.146804 2.770817 2.154488 15 H 1.102791 2.173656 3.213254 3.709622 3.437915 16 H 2.175030 1.110717 2.112965 2.979433 3.282064 6 7 8 9 10 6 C 0.000000 7 H 2.176675 0.000000 8 H 3.427298 2.762010 0.000000 9 H 3.887695 4.285785 2.412322 0.000000 10 H 3.387207 4.770324 4.261598 2.512964 0.000000 11 H 2.190340 3.036342 4.227771 3.921095 2.806428 12 H 1.109049 2.348505 4.304966 4.963519 4.284868 13 H 2.172398 4.032571 4.924905 4.270022 2.413187 14 H 1.105730 3.035193 3.732775 4.045162 3.492379 15 H 2.143863 1.781153 2.297211 3.976377 4.718634 16 H 3.238782 2.252257 1.755494 2.694234 3.939425 11 12 13 14 15 11 H 0.000000 12 H 2.507740 0.000000 13 H 1.772842 2.517782 0.000000 14 H 3.080361 1.765747 2.439694 0.000000 15 H 3.918838 2.659436 4.251725 2.311191 0.000000 16 H 3.142745 3.952928 4.384854 3.989404 2.957334 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 0.970435 1.091820 0.010894 2 6 0 1.412104 -0.374740 -0.198339 3 6 0 0.388058 -1.402652 0.179451 4 6 0 -0.923253 -1.151100 0.095192 5 6 0 -1.409738 0.202020 -0.333149 6 6 0 -0.523168 1.291543 0.296203 7 1 0 1.258697 1.658788 -0.898787 8 1 0 2.364817 -0.553656 0.330151 9 1 0 0.780808 -2.365507 0.495712 10 1 0 -1.681404 -1.891310 0.329467 11 1 0 -1.386492 0.268844 -1.437678 12 1 0 -0.841534 2.292328 -0.060256 13 1 0 -2.460359 0.364186 -0.030308 14 1 0 -0.703805 1.290272 1.387078 15 1 0 1.533477 1.522350 0.855746 16 1 0 1.649169 -0.527632 -1.272637 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6391502 4.5672111 2.5584550 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 146.3820159240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000089 -0.000128 -0.004425 Ang= 0.51 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) = -0.198021491119E-02 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9999 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 0.002680894 0.000052474 0.002528859 2 6 -0.001017321 0.001001277 0.000531778 3 6 -0.000630442 0.000441561 -0.000481821 4 6 0.001156896 -0.000372585 0.000737595 5 6 -0.000375132 -0.000713350 -0.002345228 6 6 -0.001900880 0.003012456 0.002736866 7 1 -0.000968327 0.000591265 -0.002337810 8 1 0.000358574 -0.000155086 -0.002066413 9 1 -0.000227071 0.000182119 -0.000085428 10 1 -0.000191611 -0.000075950 -0.000214439 11 1 -0.000513859 -0.000383038 0.000798529 12 1 0.001729759 -0.000044267 -0.000040513 13 1 0.000306054 0.000809597 0.000618888 14 1 0.000233813 -0.001171921 -0.001479328 15 1 -0.000453624 -0.002897950 -0.000225995 16 1 -0.000187723 -0.000276602 0.001324459 ------------------------------------------------------------------- Cartesian Forces: Max 0.003012456 RMS 0.001256226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001991887 RMS 0.000646138 Search for a local minimum. Step number 43 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 DE= 3.92D-06 DEPred=-4.61D-06 R=-8.50D-01 Trust test=-8.50D-01 RLast= 1.06D-01 DXMaxT set to 6.75D-01 ITU= -1 1 1 1 1 1 1 1 0 0 1 1 1 0 -1 1 1 1 0 -1 ITU= 1 0 0 0 -1 0 -1 0 -1 0 0 1 0 0 0 0 1 0 0 0 ITU= 0 1 0 Eigenvalues --- 0.00023 0.00306 0.00683 0.01505 0.01809 Eigenvalues --- 0.02701 0.02862 0.03353 0.03654 0.04038 Eigenvalues --- 0.04334 0.05701 0.06022 0.06856 0.08205 Eigenvalues --- 0.08334 0.09263 0.10425 0.11041 0.11656 Eigenvalues --- 0.12151 0.13423 0.15183 0.16580 0.18224 Eigenvalues --- 0.20280 0.24682 0.25492 0.25567 0.26879 Eigenvalues --- 0.27628 0.30946 0.35354 0.42786 0.52549 Eigenvalues --- 0.56594 0.58981 0.62840 0.67910 0.79456 Eigenvalues --- 0.88735 1.10246 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-4.29065220D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.04068 1.35789 -4.21979 7.04895 -3.22773 Iteration 1 RMS(Cart)= 0.01854592 RMS(Int)= 0.00038608 Iteration 2 RMS(Cart)= 0.00024208 RMS(Int)= 0.00033320 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00033320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92123 -0.00100 -0.00241 0.00091 -0.00120 2.92003 R2 2.89821 0.00159 0.00328 -0.00112 0.00243 2.90064 R3 2.09757 -0.00168 -0.00261 0.00096 -0.00164 2.09592 R4 2.08397 0.00199 0.00297 -0.00110 0.00187 2.08585 R5 2.83333 -0.00001 0.00108 -0.00055 0.00051 2.83384 R6 2.08639 0.00123 0.00203 -0.00077 0.00126 2.08766 R7 2.09895 0.00130 0.00024 0.00003 0.00026 2.09921 R8 2.52822 -0.00088 0.00089 -0.00073 -0.00008 2.52814 R9 2.05395 -0.00022 -0.00129 0.00070 -0.00059 2.05337 R10 2.83527 0.00014 -0.00105 0.00097 -0.00033 2.83494 R11 2.05067 -0.00012 -0.00046 0.00017 -0.00030 2.05037 R12 2.90868 -0.00063 0.00159 -0.00148 0.00001 2.90868 R13 2.09153 0.00085 0.00023 0.00106 0.00129 2.09283 R14 2.08882 0.00043 0.00024 -0.00042 -0.00019 2.08864 R15 2.09580 -0.00166 -0.00084 -0.00015 -0.00099 2.09481 R16 2.08953 0.00127 0.00080 0.00009 0.00089 2.09042 A1 2.01194 -0.00087 0.00030 -0.00070 0.00129 2.01323 A2 1.87493 0.00139 0.00843 -0.00280 0.00509 1.88002 A3 1.90519 -0.00032 -0.00418 0.00172 -0.00293 1.90226 A4 1.91650 -0.00049 -0.00115 0.00023 -0.00133 1.91516 A5 1.87954 0.00118 0.00484 -0.00180 0.00249 1.88204 A6 1.87114 -0.00094 -0.00926 0.00379 -0.00525 1.86590 A7 2.00553 0.00045 -0.00670 0.00231 -0.00307 2.00246 A8 1.91293 -0.00040 -0.00022 -0.00055 -0.00123 1.91169 A9 1.89915 -0.00018 0.00084 0.00038 0.00098 1.90013 A10 1.93655 -0.00035 -0.00411 0.00204 -0.00242 1.93413 A11 1.87037 -0.00010 0.00531 -0.00247 0.00239 1.87276 A12 1.83019 0.00061 0.00624 -0.00220 0.00420 1.83439 A13 2.12312 0.00026 -0.00640 0.00349 -0.00236 2.12075 A14 2.01956 0.00003 0.00462 -0.00247 0.00188 2.02144 A15 2.14012 -0.00030 0.00185 -0.00104 0.00054 2.14065 A16 2.10059 -0.00003 -0.00330 0.00132 -0.00164 2.09896 A17 2.14471 0.00009 0.00174 -0.00052 0.00105 2.14576 A18 2.03787 -0.00006 0.00155 -0.00079 0.00059 2.03846 A19 1.91228 -0.00014 0.00394 -0.00146 0.00279 1.91507 A20 1.90980 0.00052 -0.00198 0.00126 -0.00073 1.90907 A21 1.94151 -0.00044 0.00002 -0.00007 -0.00024 1.94127 A22 1.93180 -0.00064 -0.00453 0.00187 -0.00270 1.92909 A23 1.90879 0.00089 0.00162 0.00003 0.00152 1.91031 A24 1.85930 -0.00021 0.00073 -0.00157 -0.00080 1.85850 A25 1.97436 0.00041 0.00470 -0.00251 0.00333 1.97769 A26 1.91483 -0.00004 -0.00062 0.00029 -0.00079 1.91404 A27 1.92035 -0.00105 -0.00238 -0.00040 -0.00300 1.91735 A28 1.91982 -0.00019 -0.00253 0.00069 -0.00217 1.91766 A29 1.88439 0.00056 0.00079 0.00129 0.00171 1.88610 A30 1.84547 0.00031 -0.00030 0.00090 0.00077 1.84624 D1 -0.20737 -0.00001 -0.08057 0.03882 -0.04173 -0.24909 D2 -2.40178 0.00045 -0.06981 0.03475 -0.03511 -2.43688 D3 1.88928 0.00004 -0.07758 0.03745 -0.03997 1.84931 D4 -2.34974 0.00016 -0.08582 0.04114 -0.04478 -2.39452 D5 1.73904 0.00062 -0.07506 0.03707 -0.03816 1.70087 D6 -0.25309 0.00021 -0.08283 0.03977 -0.04303 -0.29612 D7 1.91004 0.00069 -0.07724 0.03730 -0.03982 1.87022 D8 -0.28437 0.00115 -0.06647 0.03322 -0.03320 -0.31757 D9 -2.27650 0.00074 -0.07424 0.03593 -0.03806 -2.31456 D10 -0.49957 -0.00014 0.07190 -0.03305 0.03881 -0.46075 D11 -2.65032 -0.00015 0.07231 -0.03238 0.03986 -2.61046 D12 1.60952 0.00011 0.07440 -0.03340 0.04111 1.65063 D13 1.62049 0.00068 0.08235 -0.03706 0.04541 1.66590 D14 -0.53026 0.00067 0.08276 -0.03639 0.04645 -0.48381 D15 -2.55361 0.00093 0.08486 -0.03741 0.04770 -2.50591 D16 -2.63080 -0.00004 0.07342 -0.03344 0.03985 -2.59095 D17 1.50163 -0.00005 0.07384 -0.03277 0.04089 1.54253 D18 -0.52172 0.00021 0.07593 -0.03379 0.04215 -0.47957 D19 0.51790 0.00036 0.04578 -0.02361 0.02245 0.54035 D20 -2.65300 0.00016 0.04886 -0.02442 0.02458 -2.62842 D21 2.70001 -0.00012 0.03692 -0.02083 0.01635 2.71637 D22 -0.47089 -0.00032 0.04000 -0.02163 0.01849 -0.45240 D23 -1.59456 0.00036 0.04517 -0.02378 0.02143 -1.57313 D24 1.51772 0.00017 0.04825 -0.02458 0.02357 1.54129 D25 -0.04311 -0.00045 0.00151 0.00023 0.00171 -0.04141 D26 3.10250 -0.00017 0.00346 -0.00030 0.00308 3.10557 D27 3.12984 -0.00025 -0.00181 0.00111 -0.00060 3.12924 D28 -0.00774 0.00003 0.00014 0.00058 0.00077 -0.00697 D29 -0.69123 0.00048 -0.01277 0.00670 -0.00622 -0.69745 D30 1.42970 -0.00006 -0.01715 0.00888 -0.00826 1.42144 D31 -2.80386 -0.00025 -0.01747 0.00769 -0.00984 -2.81370 D32 2.44659 0.00022 -0.01460 0.00719 -0.00751 2.43908 D33 -1.71567 -0.00033 -0.01898 0.00938 -0.00955 -1.72521 D34 0.33396 -0.00052 -0.01930 0.00818 -0.01112 0.32283 D35 0.93924 -0.00007 -0.02568 0.01035 -0.01507 0.92417 D36 3.08723 0.00003 -0.02503 0.00944 -0.01535 3.07188 D37 -1.19011 0.00060 -0.02629 0.01158 -0.01464 -1.20475 D38 -1.16840 -0.00022 -0.02286 0.00854 -0.01425 -1.18265 D39 0.97959 -0.00012 -0.02222 0.00764 -0.01453 0.96506 D40 2.98543 0.00045 -0.02348 0.00977 -0.01382 2.97161 D41 3.07154 -0.00013 -0.02207 0.00934 -0.01260 3.05894 D42 -1.06365 -0.00004 -0.02142 0.00844 -0.01288 -1.07653 D43 0.94219 0.00054 -0.02268 0.01058 -0.01217 0.93002 Item Value Threshold Converged? Maximum Force 0.001992 0.000450 NO RMS Force 0.000646 0.000300 NO Maximum Displacement 0.065683 0.001800 NO RMS Displacement 0.018549 0.001200 NO Predicted change in Energy=-1.222234D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.080204 -0.200728 -0.106577 2 6 0 0.439891 -0.273201 0.161271 3 6 0 1.202704 0.962120 -0.214106 4 6 0 0.643555 2.175790 -0.149656 5 6 0 -0.793388 2.325672 0.254433 6 6 0 -1.632328 1.204314 -0.384239 7 1 0 -1.598691 -0.640343 0.769806 8 1 0 0.861368 -1.162567 -0.340562 9 1 0 2.235997 0.807822 -0.512748 10 1 0 1.183299 3.087311 -0.384290 11 1 0 -0.870565 2.287641 1.358561 12 1 0 -2.680770 1.269833 -0.030259 13 1 0 -1.195588 3.307730 -0.054426 14 1 0 -1.671301 1.383899 -1.475070 15 1 0 -1.322584 -0.836940 -0.975383 16 1 0 0.605697 -0.447067 1.245834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545213 0.000000 3 C 2.564264 1.499603 0.000000 4 C 2.936161 2.477037 1.337833 0.000000 5 C 2.568130 2.878158 2.462354 1.500186 0.000000 6 C 1.534953 2.602830 2.850440 2.485646 1.539209 7 H 1.109116 2.158917 3.373986 3.715331 3.116307 8 H 2.179354 1.104741 2.155643 3.350898 3.906411 9 H 3.489891 2.202024 1.086595 2.130503 3.474135 10 H 4.001471 3.484728 2.132082 1.085010 2.212544 11 H 2.895265 3.115880 2.920399 2.140044 1.107475 12 H 2.174900 3.486569 3.899982 3.447630 2.181297 13 H 3.510743 3.942636 3.358451 2.161667 1.105259 14 H 2.175594 3.143362 3.166676 2.782513 2.156119 15 H 1.103783 2.171659 3.192686 3.691080 3.434328 16 H 2.175307 1.110855 2.115101 2.971230 3.260122 6 7 8 9 10 6 C 0.000000 7 H 2.176169 0.000000 8 H 3.438394 2.749095 0.000000 9 H 3.890714 4.294992 2.408669 0.000000 10 H 3.387245 4.792370 4.262278 2.514109 0.000000 11 H 2.188888 3.074068 4.217884 3.916936 2.809868 12 H 1.108524 2.336616 4.308086 4.961940 4.284809 13 H 2.173448 4.053287 4.929148 4.270290 2.411742 14 H 1.106202 3.023623 3.766432 4.065084 3.498593 15 H 2.147583 1.777799 2.297537 3.947502 4.693462 16 H 3.223810 2.263467 1.758966 2.706517 3.934813 11 12 13 14 15 11 H 0.000000 12 H 2.498319 0.000000 13 H 1.772782 2.521780 0.000000 14 H 3.080162 1.766215 2.438372 0.000000 15 H 3.926146 2.678884 4.247656 2.302915 0.000000 16 H 3.109772 3.921355 4.362775 3.992552 2.967166 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 0.981566 1.081833 0.024472 2 6 0 1.405891 -0.385403 -0.209727 3 6 0 0.378331 -1.405587 0.180343 4 6 0 -0.931378 -1.144315 0.101625 5 6 0 -1.407259 0.209980 -0.334244 6 6 0 -0.514967 1.299134 0.287626 7 1 0 1.295001 1.669505 -0.862398 8 1 0 2.365314 -0.578712 0.302708 9 1 0 0.765733 -2.368501 0.501911 10 1 0 -1.694667 -1.875493 0.346603 11 1 0 -1.380758 0.270619 -1.439740 12 1 0 -0.819144 2.296186 -0.089456 13 1 0 -2.457804 0.380123 -0.035911 14 1 0 -0.705980 1.318384 1.377041 15 1 0 1.538530 1.483239 0.888764 16 1 0 1.620672 -0.529198 -1.290093 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6363099 4.5673073 2.5589423 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 146.3737751565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000001 0.000182 0.003983 Ang= 0.46 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) = -0.197939961640E-02 A.U. after 12 cycles NFock= 11 Conv=0.20D-08 -V/T= 0.9999 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 0.002150088 0.000065089 0.001854055 2 6 -0.000833248 0.001071219 0.000360944 3 6 -0.000624988 0.000378097 -0.000394416 4 6 0.000996826 -0.000447254 0.000573133 5 6 -0.000398133 -0.000815605 -0.001867147 6 6 -0.001478260 0.002426414 0.002358991 7 1 -0.000647185 0.000519245 -0.001782728 8 1 0.000256625 -0.000149140 -0.001562547 9 1 -0.000151480 0.000118458 -0.000051112 10 1 -0.000144408 -0.000055063 -0.000171818 11 1 -0.000423947 -0.000312943 0.000607877 12 1 0.001448734 -0.000034061 -0.000109228 13 1 0.000193777 0.000732012 0.000511916 14 1 0.000246228 -0.000971690 -0.001161622 15 1 -0.000449459 -0.002290880 -0.000227483 16 1 -0.000141171 -0.000233897 0.001061184 ------------------------------------------------------------------- Cartesian Forces: Max 0.002426414 RMS 0.001013823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001598197 RMS 0.000514663 Search for a local minimum. Step number 44 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 DE= 8.15D-07 DEPred=-1.22D-06 R=-6.67D-01 Trust test=-6.67D-01 RLast= 1.88D-01 DXMaxT set to 3.38D-01 ITU= -1 -1 1 1 1 1 1 1 1 0 0 1 1 1 0 -1 1 1 1 0 ITU= -1 1 0 0 0 -1 0 -1 0 -1 0 0 1 0 0 0 0 1 0 0 ITU= 0 0 1 0 Eigenvalues --- 0.00019 0.00302 0.00687 0.01507 0.01804 Eigenvalues --- 0.02697 0.02834 0.03357 0.03661 0.04127 Eigenvalues --- 0.04307 0.05713 0.05973 0.06826 0.08190 Eigenvalues --- 0.08362 0.09278 0.10420 0.11046 0.11656 Eigenvalues --- 0.12212 0.13459 0.15084 0.16647 0.18240 Eigenvalues --- 0.20272 0.24731 0.25499 0.25587 0.26875 Eigenvalues --- 0.27625 0.30840 0.35456 0.43237 0.52528 Eigenvalues --- 0.56523 0.58961 0.62779 0.68678 0.79345 Eigenvalues --- 0.87649 1.09983 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-2.75755730D-05. DidBck=T Rises=F RFO-DIIS coefs: -5.77539 5.48575 -4.09335 8.34431 -2.96132 Iteration 1 RMS(Cart)= 0.00705316 RMS(Int)= 0.00018001 Iteration 2 RMS(Cart)= 0.00003492 RMS(Int)= 0.00017781 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92003 -0.00089 -0.00100 0.00140 0.00057 2.92060 R2 2.90064 0.00108 0.00035 -0.00133 -0.00087 2.89977 R3 2.09592 -0.00131 -0.00058 0.00127 0.00069 2.09662 R4 2.08585 0.00160 0.00056 -0.00145 -0.00089 2.08495 R5 2.83384 -0.00017 0.00054 -0.00064 -0.00009 2.83375 R6 2.08766 0.00093 0.00047 -0.00104 -0.00058 2.08708 R7 2.09921 0.00105 -0.00004 -0.00001 -0.00005 2.09916 R8 2.52814 -0.00085 0.00101 -0.00101 -0.00011 2.52803 R9 2.05337 -0.00015 -0.00060 0.00085 0.00025 2.05361 R10 2.83494 0.00016 -0.00103 0.00115 -0.00002 2.83492 R11 2.05037 -0.00008 -0.00008 0.00020 0.00012 2.05050 R12 2.90868 -0.00069 0.00223 -0.00215 0.00000 2.90868 R13 2.09283 0.00065 -0.00144 0.00133 -0.00011 2.09271 R14 2.08864 0.00044 0.00013 -0.00032 -0.00018 2.08845 R15 2.09481 -0.00141 0.00046 -0.00027 0.00019 2.09500 R16 2.09042 0.00098 -0.00040 -0.00002 -0.00042 2.09000 A1 2.01323 -0.00069 -0.00115 0.00004 -0.00022 2.01301 A2 1.88002 0.00104 0.00187 -0.00367 -0.00209 1.87794 A3 1.90226 -0.00018 -0.00041 0.00163 0.00098 1.90324 A4 1.91516 -0.00037 0.00046 0.00017 0.00043 1.91560 A5 1.88204 0.00090 0.00205 -0.00255 -0.00078 1.88125 A6 1.86590 -0.00074 -0.00310 0.00488 0.00190 1.86779 A7 2.00246 0.00041 -0.00285 0.00321 0.00111 2.00357 A8 1.91169 -0.00037 0.00137 -0.00066 0.00045 1.91215 A9 1.90013 -0.00013 -0.00068 0.00027 -0.00056 1.89957 A10 1.93413 -0.00026 -0.00146 0.00271 0.00105 1.93518 A11 1.87276 -0.00009 0.00278 -0.00359 -0.00107 1.87169 A12 1.83439 0.00046 0.00118 -0.00255 -0.00128 1.83311 A13 2.12075 0.00016 -0.00389 0.00470 0.00115 2.12191 A14 2.02144 0.00003 0.00251 -0.00323 -0.00089 2.02055 A15 2.14065 -0.00019 0.00138 -0.00149 -0.00028 2.14037 A16 2.09896 -0.00003 -0.00123 0.00170 0.00068 2.09963 A17 2.14576 0.00007 0.00038 -0.00068 -0.00040 2.14536 A18 2.03846 -0.00004 0.00084 -0.00102 -0.00028 2.03818 A19 1.91507 -0.00009 0.00042 -0.00133 -0.00079 1.91428 A20 1.90907 0.00043 -0.00146 0.00167 0.00023 1.90931 A21 1.94127 -0.00035 0.00035 -0.00010 0.00016 1.94143 A22 1.92909 -0.00053 -0.00130 0.00220 0.00089 1.92998 A23 1.91031 0.00071 -0.00049 -0.00008 -0.00061 1.90970 A24 1.85850 -0.00017 0.00248 -0.00232 0.00017 1.85868 A25 1.97769 0.00031 0.00124 -0.00293 -0.00115 1.97654 A26 1.91404 -0.00001 0.00050 0.00017 0.00045 1.91449 A27 1.91735 -0.00088 0.00144 -0.00049 0.00086 1.91821 A28 1.91766 -0.00017 0.00037 0.00050 0.00073 1.91838 A29 1.88610 0.00049 -0.00244 0.00201 -0.00062 1.88547 A30 1.84624 0.00026 -0.00133 0.00104 -0.00021 1.84603 D1 -0.24909 -0.00003 -0.03277 0.04886 0.01609 -0.23301 D2 -2.43688 0.00031 -0.02984 0.04333 0.01346 -2.42343 D3 1.84931 0.00003 -0.03161 0.04657 0.01504 1.86435 D4 -2.39452 0.00012 -0.03411 0.05144 0.01729 -2.37724 D5 1.70087 0.00046 -0.03118 0.04591 0.01465 1.71553 D6 -0.29612 0.00019 -0.03295 0.04915 0.01624 -0.27988 D7 1.87022 0.00053 -0.03121 0.04681 0.01566 1.88588 D8 -0.31757 0.00088 -0.02828 0.04128 0.01303 -0.30454 D9 -2.31456 0.00060 -0.03005 0.04452 0.01461 -2.29995 D10 -0.46075 -0.00012 0.02690 -0.04118 -0.01429 -0.47504 D11 -2.61046 -0.00010 0.02516 -0.03989 -0.01475 -2.62521 D12 1.65063 0.00010 0.02564 -0.04095 -0.01525 1.63538 D13 1.66590 0.00047 0.02893 -0.04586 -0.01686 1.64904 D14 -0.48381 0.00049 0.02719 -0.04456 -0.01732 -0.50113 D15 -2.50591 0.00069 0.02767 -0.04563 -0.01782 -2.52373 D16 -2.59095 -0.00010 0.02664 -0.04138 -0.01481 -2.60576 D17 1.54253 -0.00009 0.02490 -0.04009 -0.01527 1.52726 D18 -0.47957 0.00011 0.02538 -0.04115 -0.01577 -0.49534 D19 0.54035 0.00031 0.02052 -0.02985 -0.00919 0.53115 D20 -2.62842 0.00014 0.02083 -0.03089 -0.01000 -2.63842 D21 2.71637 -0.00008 0.01903 -0.02600 -0.00684 2.70953 D22 -0.45240 -0.00026 0.01935 -0.02705 -0.00764 -0.46004 D23 -1.57313 0.00028 0.02121 -0.02964 -0.00841 -1.58155 D24 1.54129 0.00011 0.02153 -0.03069 -0.00922 1.53207 D25 -0.04141 -0.00037 -0.00048 0.00025 -0.00026 -0.04166 D26 3.10557 -0.00015 -0.00065 -0.00035 -0.00105 3.10452 D27 3.12924 -0.00018 -0.00082 0.00138 0.00061 3.12985 D28 -0.00697 0.00003 -0.00099 0.00079 -0.00018 -0.00715 D29 -0.69745 0.00038 -0.00593 0.00855 0.00255 -0.69490 D30 1.42144 -0.00007 -0.00819 0.01148 0.00329 1.42474 D31 -2.81370 -0.00022 -0.00584 0.00960 0.00374 -2.80995 D32 2.43908 0.00018 -0.00576 0.00911 0.00329 2.44237 D33 -1.72521 -0.00027 -0.00803 0.01205 0.00404 -1.72118 D34 0.32283 -0.00042 -0.00568 0.01017 0.00449 0.32732 D35 0.92417 -0.00006 -0.00771 0.01264 0.00507 0.92924 D36 3.07188 0.00002 -0.00591 0.01115 0.00538 3.07726 D37 -1.20475 0.00050 -0.00864 0.01375 0.00517 -1.19957 D38 -1.18265 -0.00019 -0.00533 0.01002 0.00473 -1.17792 D39 0.96506 -0.00011 -0.00353 0.00853 0.00504 0.97010 D40 2.97161 0.00037 -0.00625 0.01113 0.00483 2.97645 D41 3.05894 -0.00009 -0.00729 0.01161 0.00437 3.06331 D42 -1.07653 -0.00001 -0.00549 0.01012 0.00467 -1.07185 D43 0.93002 0.00047 -0.00822 0.01272 0.00447 0.93449 Item Value Threshold Converged? Maximum Force 0.001598 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.025019 0.001800 NO RMS Displacement 0.007053 0.001200 NO Predicted change in Energy=-2.737843D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.081432 -0.200108 -0.102103 2 6 0 0.440516 -0.274498 0.156276 3 6 0 1.202418 0.963026 -0.213462 4 6 0 0.642832 2.176307 -0.146736 5 6 0 -0.795044 2.325632 0.254189 6 6 0 -1.631232 1.203833 -0.387309 7 1 0 -1.593374 -0.630662 0.783046 8 1 0 0.858982 -1.161035 -0.352367 9 1 0 2.236793 0.810209 -0.509580 10 1 0 1.183505 3.088540 -0.376720 11 1 0 -0.874841 2.287969 1.358083 12 1 0 -2.682190 1.270953 -0.040852 13 1 0 -1.197302 3.307081 -0.056181 14 1 0 -1.662534 1.381468 -1.478482 15 1 0 -1.332125 -0.841756 -0.963923 16 1 0 0.612119 -0.455676 1.238712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545516 0.000000 3 C 2.565395 1.499556 0.000000 4 C 2.936397 2.477739 1.337773 0.000000 5 C 2.566774 2.880429 2.462772 1.500176 0.000000 6 C 1.534495 2.602515 2.849172 2.484944 1.539208 7 H 1.109481 2.157869 3.368875 3.707315 3.107522 8 H 2.179729 1.104436 2.156126 3.350650 3.906477 9 H 3.492477 2.201491 1.086725 2.130397 3.474462 10 H 4.002569 3.485131 2.131858 1.085076 2.212404 11 H 2.892291 3.121016 2.922367 2.140159 1.107415 12 H 2.174903 3.489781 3.900614 3.447702 2.181906 13 H 3.509403 3.944020 3.358271 2.161699 1.105162 14 H 2.175658 3.136476 3.159639 2.778494 2.155489 15 H 1.103310 2.172300 3.200678 3.698236 3.435782 16 H 2.175135 1.110829 2.114232 2.974515 3.268802 6 7 8 9 10 6 C 0.000000 7 H 2.176358 0.000000 8 H 3.434383 2.753998 0.000000 9 H 3.889924 4.291523 2.410162 0.000000 10 H 3.387474 4.784200 4.262017 2.513535 0.000000 11 H 2.189491 3.060288 4.222252 3.918445 2.808424 12 H 1.108626 2.341040 4.307146 4.962700 4.284860 13 H 2.172923 4.045614 4.927483 4.270006 2.412208 14 H 1.105981 3.027864 3.753732 4.058308 3.496843 15 H 2.146248 1.778964 2.297148 3.958863 4.703236 16 H 3.229634 2.258860 1.757842 2.701584 3.936695 11 12 13 14 15 11 H 0.000000 12 H 2.501569 0.000000 13 H 1.772770 2.520108 0.000000 14 H 3.080309 1.765982 2.438722 0.000000 15 H 3.923773 2.671755 4.249120 2.305790 0.000000 16 H 3.122961 3.933319 4.371395 3.991527 2.963232 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 0.977050 1.085950 0.019354 2 6 0 1.408590 -0.381010 -0.205193 3 6 0 0.382386 -1.404408 0.179815 4 6 0 -0.927956 -1.147209 0.099251 5 6 0 -1.408374 0.206449 -0.333574 6 6 0 -0.518557 1.296297 0.290623 7 1 0 1.280906 1.665841 -0.876383 8 1 0 2.365366 -0.568493 0.313661 9 1 0 0.772063 -2.367365 0.498934 10 1 0 -1.689068 -1.882137 0.340037 11 1 0 -1.383473 0.269415 -1.438917 12 1 0 -0.828513 2.294441 -0.079087 13 1 0 -2.458820 0.373255 -0.033371 14 1 0 -0.705532 1.308122 1.380620 15 1 0 1.536323 1.498664 0.876194 16 1 0 1.631915 -0.528156 -1.283346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6372193 4.5671061 2.5584219 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 146.3751853429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000023 -0.000067 -0.001663 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198220801326E-02 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9999 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 0.002358792 0.000052914 0.002185981 2 6 -0.000950733 0.001154134 0.000453355 3 6 -0.000576220 0.000275659 -0.000451278 4 6 0.001036984 -0.000361489 0.000649884 5 6 -0.000429642 -0.000826766 -0.001926812 6 6 -0.001548522 0.002618367 0.002485944 7 1 -0.000764695 0.000555835 -0.002001747 8 1 0.000310113 -0.000156408 -0.001751891 9 1 -0.000177130 0.000140421 -0.000071593 10 1 -0.000157798 -0.000060376 -0.000190783 11 1 -0.000443918 -0.000340660 0.000596285 12 1 0.001513783 -0.000050399 -0.000073057 13 1 0.000214668 0.000821745 0.000530317 14 1 0.000232864 -0.001026104 -0.001307006 15 1 -0.000469950 -0.002530401 -0.000271988 16 1 -0.000148596 -0.000266471 0.001144388 ------------------------------------------------------------------- Cartesian Forces: Max 0.002618367 RMS 0.001100561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001790832 RMS 0.000562360 Search for a local minimum. Step number 45 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 DE= -2.81D-06 DEPred=-2.74D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.14D-02 DXNew= 5.6783D-01 2.1412D-01 Trust test= 1.03D+00 RLast= 7.14D-02 DXMaxT set to 3.38D-01 ITU= 1 -1 -1 1 1 1 1 1 1 1 0 0 1 1 1 0 -1 1 1 1 ITU= 0 -1 1 0 0 0 -1 0 -1 0 -1 0 0 1 0 0 0 0 1 0 ITU= 0 0 0 1 0 Eigenvalues --- 0.00015 0.00264 0.00690 0.01512 0.01813 Eigenvalues --- 0.02803 0.02823 0.03373 0.03691 0.04236 Eigenvalues --- 0.04300 0.05700 0.05979 0.06892 0.08208 Eigenvalues --- 0.08361 0.09280 0.10336 0.11035 0.11669 Eigenvalues --- 0.12179 0.13372 0.15064 0.16939 0.18598 Eigenvalues --- 0.20439 0.24822 0.25430 0.25791 0.26878 Eigenvalues --- 0.27647 0.30682 0.35175 0.42920 0.52211 Eigenvalues --- 0.55771 0.58037 0.62677 0.67778 0.78781 Eigenvalues --- 0.86089 1.10726 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-3.32013517D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.54973 1.21535 0.00000 0.94411 -0.60973 Iteration 1 RMS(Cart)= 0.04744335 RMS(Int)= 0.00131186 Iteration 2 RMS(Cart)= 0.00155702 RMS(Int)= 0.00043141 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00043141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92060 -0.00095 0.00069 0.00180 0.00208 2.92268 R2 2.89977 0.00126 -0.00148 -0.00251 -0.00433 2.89545 R3 2.09662 -0.00146 0.00084 0.00185 0.00270 2.09931 R4 2.08495 0.00179 -0.00075 -0.00169 -0.00244 2.08251 R5 2.83375 -0.00015 -0.00054 -0.00063 -0.00116 2.83259 R6 2.08708 0.00105 -0.00055 -0.00122 -0.00176 2.08532 R7 2.09916 0.00114 -0.00019 -0.00048 -0.00068 2.09849 R8 2.52803 -0.00078 0.00022 -0.00064 -0.00012 2.52790 R9 2.05361 -0.00017 0.00033 0.00121 0.00154 2.05515 R10 2.83492 0.00018 0.00051 0.00022 0.00105 2.83597 R11 2.05050 -0.00009 0.00013 0.00055 0.00068 2.05117 R12 2.90868 -0.00067 -0.00029 -0.00080 -0.00094 2.90774 R13 2.09271 0.00064 -0.00112 -0.00038 -0.00150 2.09121 R14 2.08845 0.00050 0.00044 -0.00018 0.00027 2.08872 R15 2.09500 -0.00146 0.00089 0.00077 0.00166 2.09666 R16 2.09000 0.00112 -0.00031 -0.00080 -0.00111 2.08889 A1 2.01301 -0.00076 -0.00090 -0.00062 -0.00371 2.00930 A2 1.87794 0.00118 -0.00287 -0.00575 -0.00795 1.86999 A3 1.90324 -0.00023 0.00188 0.00297 0.00547 1.90871 A4 1.91560 -0.00042 0.00086 0.00062 0.00198 1.91758 A5 1.88125 0.00100 -0.00213 -0.00395 -0.00535 1.87590 A6 1.86779 -0.00082 0.00360 0.00756 0.01086 1.87866 A7 2.00357 0.00046 0.00254 0.00568 0.00646 2.01004 A8 1.91215 -0.00039 0.00049 0.00069 0.00179 1.91393 A9 1.89957 -0.00014 -0.00016 -0.00026 -0.00009 1.89948 A10 1.93518 -0.00032 0.00127 0.00207 0.00376 1.93894 A11 1.87169 -0.00009 -0.00153 -0.00365 -0.00457 1.86712 A12 1.83311 0.00051 -0.00317 -0.00572 -0.00911 1.82401 A13 2.12191 0.00017 0.00129 0.00732 0.00786 2.12976 A14 2.02055 0.00004 -0.00098 -0.00469 -0.00529 2.01526 A15 2.14037 -0.00022 -0.00035 -0.00267 -0.00264 2.13773 A16 2.09963 -0.00004 0.00078 0.00359 0.00392 2.10356 A17 2.14536 0.00008 -0.00055 -0.00192 -0.00225 2.14312 A18 2.03818 -0.00004 -0.00023 -0.00167 -0.00167 2.03651 A19 1.91428 -0.00012 -0.00233 -0.00255 -0.00527 1.90901 A20 1.90931 0.00046 0.00079 0.00085 0.00163 1.91093 A21 1.94143 -0.00038 0.00004 0.00032 0.00060 1.94203 A22 1.92998 -0.00057 0.00195 0.00276 0.00477 1.93475 A23 1.90970 0.00078 -0.00062 -0.00080 -0.00126 1.90844 A24 1.85868 -0.00018 0.00030 -0.00044 -0.00019 1.85848 A25 1.97654 0.00035 -0.00232 -0.00458 -0.00832 1.96822 A26 1.91449 -0.00004 0.00010 -0.00003 0.00063 1.91512 A27 1.91821 -0.00093 0.00211 0.00273 0.00510 1.92331 A28 1.91838 -0.00018 0.00135 0.00173 0.00350 1.92188 A29 1.88547 0.00051 -0.00072 0.00013 -0.00012 1.88535 A30 1.84603 0.00027 -0.00039 0.00038 -0.00023 1.84580 D1 -0.23301 -0.00003 0.02725 0.08223 0.10940 -0.12360 D2 -2.42343 0.00037 0.02326 0.07454 0.09783 -2.32560 D3 1.86435 0.00005 0.02686 0.08112 0.10774 1.97209 D4 -2.37724 0.00012 0.02899 0.08628 0.11537 -2.26186 D5 1.71553 0.00052 0.02499 0.07859 0.10380 1.81933 D6 -0.27988 0.00020 0.02859 0.08516 0.11372 -0.16617 D7 1.88588 0.00057 0.02529 0.07892 0.10402 1.98990 D8 -0.30454 0.00097 0.02130 0.07123 0.09245 -0.21209 D9 -2.29995 0.00065 0.02489 0.07780 0.10236 -2.19759 D10 -0.47504 -0.00014 -0.02732 -0.06876 -0.09599 -0.57103 D11 -2.62521 -0.00013 -0.02751 -0.06773 -0.09512 -2.72033 D12 1.63538 0.00009 -0.02830 -0.06974 -0.09816 1.53722 D13 1.64904 0.00055 -0.03109 -0.07630 -0.10753 1.54151 D14 -0.50113 0.00056 -0.03128 -0.07527 -0.10666 -0.60779 D15 -2.52373 0.00078 -0.03207 -0.07728 -0.10969 -2.63342 D16 -2.60576 -0.00009 -0.02753 -0.06919 -0.09654 -2.70230 D17 1.52726 -0.00008 -0.02772 -0.06816 -0.09567 1.43159 D18 -0.49534 0.00014 -0.02851 -0.07017 -0.09870 -0.59405 D19 0.53115 0.00034 -0.01299 -0.05017 -0.06349 0.46766 D20 -2.63842 0.00016 -0.01443 -0.05183 -0.06644 -2.70485 D21 2.70953 -0.00009 -0.00935 -0.04306 -0.05276 2.65677 D22 -0.46004 -0.00027 -0.01079 -0.04473 -0.05570 -0.51574 D23 -1.58155 0.00030 -0.01331 -0.05082 -0.06418 -1.64573 D24 1.53207 0.00012 -0.01476 -0.05249 -0.06712 1.46495 D25 -0.04166 -0.00040 -0.00219 0.00018 -0.00197 -0.04363 D26 3.10452 -0.00016 -0.00203 -0.00237 -0.00430 3.10023 D27 3.12985 -0.00021 -0.00064 0.00198 0.00121 3.13105 D28 -0.00715 0.00003 -0.00048 -0.00057 -0.00112 -0.00827 D29 -0.69490 0.00042 0.00321 0.01577 0.01916 -0.67574 D30 1.42474 -0.00006 0.00465 0.01810 0.02274 1.44747 D31 -2.80995 -0.00023 0.00553 0.01827 0.02387 -2.78608 D32 2.44237 0.00019 0.00306 0.01816 0.02135 2.46372 D33 -1.72118 -0.00029 0.00450 0.02050 0.02493 -1.69625 D34 0.32732 -0.00046 0.00539 0.02067 0.02606 0.35338 D35 0.92924 -0.00005 0.01235 0.02012 0.03213 0.96137 D36 3.07726 0.00001 0.01184 0.01811 0.02964 3.10690 D37 -1.19957 0.00053 0.01171 0.01955 0.03115 -1.16842 D38 -1.17792 -0.00018 0.01164 0.01896 0.03050 -1.14742 D39 0.97010 -0.00012 0.01113 0.01695 0.02801 0.99811 D40 2.97645 0.00040 0.01099 0.01839 0.02953 3.00597 D41 3.06331 -0.00010 0.01049 0.01836 0.02869 3.09200 D42 -1.07185 -0.00003 0.00998 0.01635 0.02620 -1.04565 D43 0.93449 0.00049 0.00984 0.01779 0.02772 0.96221 Item Value Threshold Converged? Maximum Force 0.001791 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.158088 0.001800 NO RMS Displacement 0.047409 0.001200 NO Predicted change in Energy=-3.788869D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088406 -0.195269 -0.069922 2 6 0 0.443453 -0.282374 0.124614 3 6 0 1.200201 0.968430 -0.206521 4 6 0 0.638376 2.179770 -0.126071 5 6 0 -0.806767 2.326211 0.251170 6 6 0 -1.622990 1.200390 -0.407570 7 1 0 -1.558877 -0.563388 0.866702 8 1 0 0.840250 -1.146576 -0.435232 9 1 0 2.241331 0.824889 -0.486138 10 1 0 1.185022 3.095808 -0.326625 11 1 0 -0.906049 2.292002 1.352797 12 1 0 -2.688536 1.275957 -0.107732 13 1 0 -1.207704 3.305009 -0.069605 14 1 0 -1.606754 1.361038 -1.501106 15 1 0 -1.392287 -0.872208 -0.884695 16 1 0 0.656830 -0.518405 1.188525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546617 0.000000 3 C 2.571105 1.498943 0.000000 4 C 2.936961 2.482538 1.337709 0.000000 5 C 2.557397 2.895477 2.465963 1.500731 0.000000 6 C 1.532204 2.598461 2.839830 2.480363 1.538710 7 H 1.110909 2.153831 3.333285 3.652183 3.048661 8 H 2.181319 1.103503 2.157574 3.346776 3.904365 9 H 3.507294 2.198048 1.087538 2.129510 3.476850 10 H 4.008187 3.487930 2.130820 1.085435 2.212092 11 H 2.871219 3.155472 2.935916 2.141237 1.106621 12 H 2.174017 3.505958 3.902129 3.447545 2.184697 13 H 3.502310 3.953905 3.358029 2.162722 1.105302 14 H 2.176939 3.089841 3.115941 2.757110 2.154532 15 H 1.102019 2.176362 3.250979 3.743485 3.444257 16 H 2.175765 1.110471 2.109996 3.001442 3.333555 6 7 8 9 10 6 C 0.000000 7 H 2.176877 0.000000 8 H 3.402435 2.791227 0.000000 9 H 3.883316 4.266037 2.419152 0.000000 10 H 3.388818 4.726809 4.257756 2.509642 0.000000 11 H 2.191919 2.969128 4.250932 3.929389 2.799847 12 H 1.109506 2.368299 4.292814 4.964901 4.285351 13 H 2.171659 3.995559 4.913696 4.268529 2.415567 14 H 1.105392 3.051593 3.662246 4.015641 3.490394 15 H 2.139284 1.786201 2.293800 4.030158 4.764359 16 H 3.270986 2.239408 1.750665 2.668254 3.954390 11 12 13 14 15 11 H 0.000000 12 H 2.518483 0.000000 13 H 1.772119 2.512244 0.000000 14 H 3.082603 1.766064 2.446928 0.000000 15 H 3.905768 2.626508 4.259998 2.326660 0.000000 16 H 3.219932 4.011420 4.435975 3.986255 2.936375 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 0.947193 1.110715 -0.016364 2 6 0 1.425137 -0.351560 -0.175567 3 6 0 0.408740 -1.396103 0.174714 4 6 0 -0.905791 -1.165756 0.082991 5 6 0 -1.416227 0.184532 -0.327342 6 6 0 -0.540418 1.276951 0.310787 7 1 0 1.186629 1.638486 -0.964123 8 1 0 2.359625 -0.500605 0.392093 9 1 0 0.813206 -2.358960 0.478115 10 1 0 -1.651907 -1.924378 0.297402 11 1 0 -1.403580 0.264239 -1.431016 12 1 0 -0.885354 2.280378 -0.013490 13 1 0 -2.466572 0.328169 -0.014554 14 1 0 -0.696535 1.244875 1.404629 15 1 0 1.519820 1.596473 0.790224 16 1 0 1.712866 -0.521345 -1.234591 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6453860 4.5645770 2.5560274 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 146.3837593084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.000111 -0.000593 -0.010663 Ang= 1.22 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) = -0.206384623851E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9999 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 0.003434646 0.000152505 0.003086611 2 6 -0.001280645 0.000788752 0.000714045 3 6 -0.000375804 0.000377171 -0.000710631 4 6 0.000997239 -0.000153726 0.001061481 5 6 -0.000128887 -0.000480108 -0.002662463 6 6 -0.002452825 0.003475538 0.003083504 7 1 -0.001403099 0.000576793 -0.002974468 8 1 0.000481425 0.000007338 -0.002717734 9 1 -0.000302601 0.000244279 -0.000123347 10 1 -0.000234998 -0.000108365 -0.000235982 11 1 -0.000525565 -0.000498070 0.000752762 12 1 0.001912999 -0.000049084 -0.000018824 13 1 0.000411025 0.000927732 0.000599781 14 1 0.000271254 -0.001271889 -0.001634214 15 1 -0.000451594 -0.003592338 0.000105396 16 1 -0.000352569 -0.000396527 0.001674082 ------------------------------------------------------------------- Cartesian Forces: Max 0.003592338 RMS 0.001498309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002253275 RMS 0.000784361 Search for a local minimum. Step number 46 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 DE= -8.16D-05 DEPred=-3.79D-05 R= 2.15D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-01 DXNew= 5.6783D-01 1.4255D+00 Trust test= 2.15D+00 RLast= 4.75D-01 DXMaxT set to 5.68D-01 ITU= 1 1 -1 -1 1 1 1 1 1 1 1 0 0 1 1 1 0 -1 1 1 ITU= 1 0 -1 1 0 0 0 -1 0 -1 0 -1 0 0 1 0 0 0 0 1 ITU= 0 0 0 0 1 0 Eigenvalues --- -0.61525 0.00001 0.00393 0.00770 0.01512 Eigenvalues --- 0.01867 0.02798 0.02856 0.03430 0.03712 Eigenvalues --- 0.04253 0.04346 0.05758 0.06285 0.07018 Eigenvalues --- 0.08087 0.08378 0.09236 0.10218 0.11077 Eigenvalues --- 0.11663 0.12228 0.13085 0.15519 0.16826 Eigenvalues --- 0.18560 0.20341 0.24995 0.25389 0.25850 Eigenvalues --- 0.26956 0.27610 0.30308 0.35128 0.46385 Eigenvalues --- 0.52150 0.55268 0.58056 0.62678 0.69934 Eigenvalues --- 0.77621 1.08863 Eigenvalue 2 is 7.85D-06 Eigenvector: D4 D6 D15 D1 D13 1 -0.24271 -0.23651 0.23528 -0.22963 0.22897 D14 D3 D7 D5 D9 1 0.22857 -0.22342 -0.21864 -0.21567 -0.21243 Use linear search instead of GDIIS. RFO step: Lambda=-6.15336041D-01 EMin=-6.15254258D-01 I= 1 Eig= -6.15D-01 Dot1= -4.26D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.26D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.36D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07418571 RMS(Int)= 0.00453570 Iteration 2 RMS(Cart)= 0.00437645 RMS(Int)= 0.00116559 Iteration 3 RMS(Cart)= 0.00002530 RMS(Int)= 0.00116533 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00116533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92268 -0.00117 0.00000 -0.06278 -0.06258 2.86010 R2 2.89545 0.00220 0.00000 0.17825 0.17773 3.07318 R3 2.09931 -0.00210 0.00000 -0.16376 -0.16376 1.93555 R4 2.08251 0.00225 0.00000 0.16190 0.16190 2.24441 R5 2.83259 0.00022 0.00000 0.04320 0.04379 2.87638 R6 2.08532 0.00155 0.00000 0.11724 0.11724 2.20256 R7 2.09849 0.00162 0.00000 0.09213 0.09213 2.19062 R8 2.52790 -0.00070 0.00000 -0.00389 -0.00326 2.52464 R9 2.05515 -0.00029 0.00000 -0.03087 -0.03087 2.02427 R10 2.83597 -0.00007 0.00000 -0.02625 -0.02621 2.80976 R11 2.05117 -0.00017 0.00000 -0.01816 -0.01816 2.03301 R12 2.90774 -0.00047 0.00000 0.00523 0.00442 2.91216 R13 2.09121 0.00081 0.00000 0.03755 0.03755 2.12876 R14 2.08872 0.00050 0.00000 0.01592 0.01592 2.10464 R15 2.09666 -0.00185 0.00000 -0.08135 -0.08135 2.01531 R16 2.08889 0.00144 0.00000 0.11153 0.11153 2.20042 A1 2.00930 -0.00107 0.00000 -0.07927 -0.07836 1.93094 A2 1.86999 0.00178 0.00000 0.17772 0.17797 2.04796 A3 1.90871 -0.00051 0.00000 -0.06619 -0.06208 1.84663 A4 1.91758 -0.00063 0.00000 -0.07041 -0.06622 1.85136 A5 1.87590 0.00157 0.00000 0.13326 0.13189 2.00779 A6 1.87866 -0.00122 0.00000 -0.10292 -0.09834 1.78032 A7 2.01004 0.00057 0.00000 0.02863 0.02925 2.03928 A8 1.91393 -0.00037 0.00000 -0.01673 -0.01724 1.89669 A9 1.89948 -0.00038 0.00000 -0.02348 -0.02340 1.87607 A10 1.93894 -0.00057 0.00000 -0.05522 -0.05474 1.88421 A11 1.86712 -0.00003 0.00000 0.00254 0.00201 1.86913 A12 1.82401 0.00082 0.00000 0.07000 0.07035 1.89436 A13 2.12976 0.00028 0.00000 0.03659 0.03655 2.16632 A14 2.01526 0.00008 0.00000 0.00768 0.00769 2.02295 A15 2.13773 -0.00037 0.00000 -0.04425 -0.04424 2.09349 A16 2.10356 0.00001 0.00000 -0.00061 -0.00123 2.10233 A17 2.14312 0.00009 0.00000 0.00763 0.00764 2.15076 A18 2.03651 -0.00010 0.00000 -0.00710 -0.00711 2.02939 A19 1.90901 -0.00016 0.00000 -0.01208 -0.01433 1.89468 A20 1.91093 0.00057 0.00000 0.03194 0.03160 1.94253 A21 1.94203 -0.00055 0.00000 -0.04348 -0.04282 1.89921 A22 1.93475 -0.00076 0.00000 -0.05888 -0.05742 1.87733 A23 1.90844 0.00106 0.00000 0.09112 0.09203 2.00047 A24 1.85848 -0.00018 0.00000 -0.00943 -0.00843 1.85005 A25 1.96822 0.00053 0.00000 0.05767 0.05753 2.02575 A26 1.91512 -0.00007 0.00000 -0.02881 -0.02946 1.88566 A27 1.92331 -0.00115 0.00000 -0.08005 -0.08029 1.84302 A28 1.92188 -0.00015 0.00000 0.00307 0.00392 1.92580 A29 1.88535 0.00049 0.00000 0.00729 0.00834 1.89369 A30 1.84580 0.00033 0.00000 0.03970 0.03804 1.88385 D1 -0.12360 -0.00001 0.00000 0.00767 0.00690 -0.11670 D2 -2.32560 0.00062 0.00000 0.07414 0.07270 -2.25290 D3 1.97209 0.00005 0.00000 0.01263 0.01123 1.98332 D4 -2.26186 0.00016 0.00000 0.01735 0.01839 -2.24347 D5 1.81933 0.00080 0.00000 0.08382 0.08419 1.90351 D6 -0.16617 0.00023 0.00000 0.02231 0.02272 -0.14345 D7 1.98990 0.00090 0.00000 0.07622 0.07873 2.06864 D8 -0.21209 0.00153 0.00000 0.14269 0.14453 -0.06756 D9 -2.19759 0.00096 0.00000 0.08118 0.08306 -2.11453 D10 -0.57103 -0.00012 0.00000 -0.00171 -0.00236 -0.57339 D11 -2.72033 -0.00024 0.00000 -0.02498 -0.02585 -2.74618 D12 1.53722 0.00006 0.00000 -0.00992 -0.01240 1.52483 D13 1.54151 0.00098 0.00000 0.12141 0.12365 1.66516 D14 -0.60779 0.00086 0.00000 0.09813 0.10016 -0.50763 D15 -2.63342 0.00116 0.00000 0.11319 0.11361 -2.51981 D16 -2.70230 0.00008 0.00000 0.03634 0.03786 -2.66444 D17 1.43159 -0.00005 0.00000 0.01307 0.01437 1.44595 D18 -0.59405 0.00026 0.00000 0.02813 0.02782 -0.56622 D19 0.46766 0.00036 0.00000 0.01652 0.01705 0.48471 D20 -2.70485 0.00015 0.00000 0.01617 0.01616 -2.68869 D21 2.65677 -0.00017 0.00000 -0.03025 -0.02940 2.62738 D22 -0.51574 -0.00038 0.00000 -0.03059 -0.03029 -0.54603 D23 -1.64573 0.00050 0.00000 0.02632 0.02673 -1.61899 D24 1.46495 0.00029 0.00000 0.02598 0.02584 1.49079 D25 -0.04363 -0.00053 0.00000 -0.03997 -0.04050 -0.08413 D26 3.10023 -0.00017 0.00000 -0.00032 -0.00086 3.09937 D27 3.13105 -0.00031 0.00000 -0.04065 -0.04057 3.09048 D28 -0.00827 0.00004 0.00000 -0.00101 -0.00093 -0.00920 D29 -0.67574 0.00062 0.00000 0.06590 0.06528 -0.61046 D30 1.44747 -0.00005 0.00000 0.00574 0.00500 1.45248 D31 -2.78608 -0.00024 0.00000 -0.01211 -0.01221 -2.79830 D32 2.46372 0.00029 0.00000 0.02861 0.02832 2.49204 D33 -1.69625 -0.00039 0.00000 -0.03155 -0.03196 -1.72821 D34 0.35338 -0.00058 0.00000 -0.04939 -0.04918 0.30420 D35 0.96137 -0.00011 0.00000 -0.02205 -0.02233 0.93904 D36 3.10690 0.00006 0.00000 -0.01627 -0.01587 3.09104 D37 -1.16842 0.00065 0.00000 0.03664 0.03679 -1.13163 D38 -1.14742 -0.00023 0.00000 -0.01644 -0.01736 -1.16478 D39 0.99811 -0.00006 0.00000 -0.01066 -0.01089 0.98722 D40 3.00597 0.00053 0.00000 0.04226 0.04177 3.04774 D41 3.09200 -0.00022 0.00000 -0.02557 -0.02583 3.06617 D42 -1.04565 -0.00005 0.00000 -0.01979 -0.01937 -1.06502 D43 0.96221 0.00055 0.00000 0.03312 0.03329 0.99550 Item Value Threshold Converged? Maximum Force 0.002253 0.000450 NO RMS Force 0.000784 0.000300 NO Maximum Displacement 0.412422 0.001800 NO RMS Displacement 0.074539 0.001200 NO Predicted change in Energy=-1.150301D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089904 -0.269818 -0.021584 2 6 0 0.415925 -0.293583 0.128729 3 6 0 1.161063 0.988942 -0.212931 4 6 0 0.632849 2.211962 -0.112600 5 6 0 -0.797486 2.387394 0.253634 6 6 0 -1.607770 1.232648 -0.366714 7 1 0 -1.647449 -0.585393 0.777568 8 1 0 0.844237 -1.146964 -0.539685 9 1 0 2.179523 0.870086 -0.522902 10 1 0 1.184634 3.111451 -0.322010 11 1 0 -0.942456 2.343095 1.369878 12 1 0 -2.632497 1.302842 -0.079772 13 1 0 -1.126037 3.404762 -0.058466 14 1 0 -1.552999 1.324044 -1.526242 15 1 0 -1.346166 -1.090453 -0.841037 16 1 0 0.651628 -0.539734 1.236726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513499 0.000000 3 C 2.586106 1.522115 0.000000 4 C 3.022481 2.526470 1.335984 0.000000 5 C 2.687383 2.945437 2.451379 1.486862 0.000000 6 C 1.626254 2.582670 2.783788 2.458455 1.541048 7 H 1.024250 2.182581 3.368584 3.717170 3.135986 8 H 2.186027 1.165542 2.183860 3.392562 3.976970 9 H 3.498550 2.211114 1.071200 2.088344 3.430424 10 H 4.086167 3.519707 2.125441 1.075825 2.187332 11 H 2.963987 3.215232 2.960373 2.167146 1.126491 12 H 2.203688 3.447452 3.808853 3.389699 2.157471 13 H 3.674942 4.011289 3.330296 2.125883 1.113728 14 H 2.240279 3.038471 3.033679 2.750402 2.206687 15 H 1.187693 2.163426 3.317318 3.918299 3.687108 16 H 2.165440 1.159225 2.167459 3.064778 3.410934 6 7 8 9 10 6 C 0.000000 7 H 2.148541 0.000000 8 H 3.421229 2.873851 0.000000 9 H 3.807812 4.295970 2.419042 0.000000 10 H 3.365920 4.785021 4.277541 2.460463 0.000000 11 H 2.165984 3.069835 4.361103 3.936893 2.824423 12 H 1.066457 2.295819 4.277938 4.851719 4.230867 13 H 2.246144 4.110007 4.983148 4.191301 2.344075 14 H 1.164413 2.993729 3.581329 3.891592 3.484197 15 H 2.385417 1.722132 2.211758 4.046654 4.932579 16 H 3.288956 2.344923 1.887183 2.723664 4.005609 11 12 13 14 15 11 H 0.000000 12 H 2.457611 0.000000 13 H 1.789136 2.586106 0.000000 14 H 3.130294 1.805005 2.581869 0.000000 15 H 4.103703 2.821707 4.568131 2.518349 0.000000 16 H 3.296898 3.989202 4.516266 3.996003 2.934547 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320451 0.762594 -0.044421 2 6 0 1.269165 -0.743291 -0.187102 3 6 0 -0.046366 -1.422701 0.165904 4 6 0 -1.242500 -0.835398 0.070016 5 6 0 -1.349562 0.600041 -0.302555 6 6 0 -0.152574 1.355488 0.306830 7 1 0 1.658197 1.300031 -0.848273 8 1 0 2.104499 -1.209850 0.478502 9 1 0 0.024116 -2.444259 0.480422 10 1 0 -2.166758 -1.341197 0.287535 11 1 0 -1.304998 0.737225 -1.419773 12 1 0 -0.174005 2.381022 0.015022 13 1 0 -2.347604 0.979805 0.013800 14 1 0 -0.239475 1.310923 1.467140 15 1 0 2.157690 0.982118 0.768878 16 1 0 1.496650 -0.996214 -1.295291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7988544 4.2800753 2.5049761 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 145.5446531803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988126 -0.005270 -0.004091 0.153502 Ang= -17.68 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) = 0.186157877981E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0009 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 -0.002125503 0.030523363 -0.057524140 2 6 0.026491304 -0.009804506 0.006795164 3 6 -0.008882214 -0.011923879 0.005960544 4 6 0.000623507 -0.005928496 0.001588745 5 6 -0.006976164 -0.009463936 0.008871542 6 6 0.018155090 -0.029047749 -0.032866020 7 1 -0.013678915 -0.012395376 0.034971910 8 1 -0.007780556 0.018861202 0.018341812 9 1 0.008072307 -0.005077402 -0.001662400 10 1 0.004070302 0.003720806 -0.001004886 11 1 0.003474244 0.002138634 -0.007019085 12 1 -0.015064230 0.000400140 0.002892971 13 1 -0.005756434 -0.007696543 -0.000625864 14 1 -0.001822399 -0.001434177 0.026786256 15 1 0.001506924 0.034163821 0.017256590 16 1 -0.000307264 0.002964097 -0.022763138 ------------------------------------------------------------------- Cartesian Forces: Max 0.057524140 RMS 0.016712878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042247089 RMS 0.010080874 Search for a local minimum. Step number 47 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 42 43 44 45 47 46 ITU= 0 1 1 -1 -1 1 1 1 1 1 1 1 0 0 1 1 1 0 -1 1 ITU= 1 1 0 -1 1 0 0 0 -1 0 -1 0 -1 0 0 1 0 0 0 0 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.91962. Iteration 1 RMS(Cart)= 0.06880436 RMS(Int)= 0.00369544 Iteration 2 RMS(Cart)= 0.00366905 RMS(Int)= 0.00008836 Iteration 3 RMS(Cart)= 0.00002007 RMS(Int)= 0.00008608 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86010 0.01172 0.05755 0.00000 0.05754 2.91763 R2 3.07318 -0.04225 -0.16344 0.00000 -0.16341 2.90976 R3 1.93555 0.03855 0.15060 0.00000 0.15060 2.08615 R4 2.24441 -0.03584 -0.14889 0.00000 -0.14889 2.09553 R5 2.87638 -0.02070 -0.04027 0.00000 -0.04031 2.83607 R6 2.20256 -0.02719 -0.10781 0.00000 -0.10781 2.09474 R7 2.19062 -0.02245 -0.08473 0.00000 -0.08473 2.10589 R8 2.52464 -0.00025 0.00300 0.00000 0.00296 2.52760 R9 2.02427 0.00872 0.02839 0.00000 0.02839 2.05267 R10 2.80976 0.00988 0.02410 0.00000 0.02410 2.83386 R11 2.03301 0.00539 0.01670 0.00000 0.01670 2.04971 R12 2.91216 -0.00820 -0.00406 0.00000 -0.00400 2.90816 R13 2.12876 -0.00749 -0.03453 0.00000 -0.03453 2.09423 R14 2.10464 -0.00516 -0.01464 0.00000 -0.01464 2.09000 R15 2.01531 0.01528 0.07481 0.00000 0.07481 2.09012 R16 2.20042 -0.02687 -0.10257 0.00000 -0.10257 2.09785 A1 1.93094 0.01493 0.07206 0.00000 0.07202 2.00296 A2 2.04796 -0.00997 -0.16366 0.00000 -0.16370 1.88426 A3 1.84663 0.00244 0.05709 0.00000 0.05680 1.90342 A4 1.85136 -0.00081 0.06090 0.00000 0.06059 1.91195 A5 2.00779 -0.01417 -0.12129 0.00000 -0.12121 1.88658 A6 1.78032 0.00517 0.09044 0.00000 0.09010 1.87042 A7 2.03928 -0.00215 -0.02689 0.00000 -0.02695 2.01233 A8 1.89669 0.00366 0.01585 0.00000 0.01590 1.91259 A9 1.87607 0.00204 0.02152 0.00000 0.02152 1.89759 A10 1.88421 -0.00175 0.05034 0.00000 0.05030 1.93451 A11 1.86913 0.00084 -0.00184 0.00000 -0.00180 1.86733 A12 1.89436 -0.00287 -0.06470 0.00000 -0.06473 1.82963 A13 2.16632 -0.00789 -0.03362 0.00000 -0.03362 2.13270 A14 2.02295 -0.00032 -0.00707 0.00000 -0.00707 2.01588 A15 2.09349 0.00825 0.04069 0.00000 0.04069 2.13418 A16 2.10233 -0.00186 0.00113 0.00000 0.00118 2.10351 A17 2.15076 -0.00056 -0.00703 0.00000 -0.00703 2.14373 A18 2.02939 0.00241 0.00654 0.00000 0.00654 2.03594 A19 1.89468 0.00756 0.01318 0.00000 0.01335 1.90803 A20 1.94253 -0.00549 -0.02906 0.00000 -0.02904 1.91349 A21 1.89921 0.00376 0.03938 0.00000 0.03933 1.93854 A22 1.87733 0.00232 0.05280 0.00000 0.05270 1.93003 A23 2.00047 -0.01002 -0.08464 0.00000 -0.08471 1.91576 A24 1.85005 0.00131 0.00776 0.00000 0.00768 1.85773 A25 2.02575 -0.01120 -0.05291 0.00000 -0.05291 1.97283 A26 1.88566 0.00357 0.02709 0.00000 0.02715 1.91281 A27 1.84302 0.00350 0.07384 0.00000 0.07386 1.91688 A28 1.92580 0.00255 -0.00361 0.00000 -0.00367 1.92213 A29 1.89369 0.00407 -0.00767 0.00000 -0.00774 1.88595 A30 1.88385 -0.00209 -0.03499 0.00000 -0.03487 1.84898 D1 -0.11670 0.00114 -0.00635 0.00000 -0.00629 -0.12299 D2 -2.25290 0.00204 -0.06685 0.00000 -0.06674 -2.31964 D3 1.98332 0.00239 -0.01032 0.00000 -0.01022 1.97310 D4 -2.24347 -0.00272 -0.01691 0.00000 -0.01700 -2.26047 D5 1.90351 -0.00181 -0.07742 0.00000 -0.07745 1.82606 D6 -0.14345 -0.00147 -0.02089 0.00000 -0.02093 -0.16438 D7 2.06864 -0.00556 -0.07240 0.00000 -0.07259 1.99604 D8 -0.06756 -0.00466 -0.13291 0.00000 -0.13305 -0.20061 D9 -2.11453 -0.00431 -0.07638 0.00000 -0.07652 -2.19105 D10 -0.57339 0.00026 0.00217 0.00000 0.00222 -0.57117 D11 -2.74618 0.00213 0.02377 0.00000 0.02384 -2.72234 D12 1.52483 0.00116 0.01140 0.00000 0.01158 1.53641 D13 1.66516 -0.00294 -0.11371 0.00000 -0.11388 1.55128 D14 -0.50763 -0.00107 -0.09211 0.00000 -0.09225 -0.59988 D15 -2.51981 -0.00204 -0.10448 0.00000 -0.10451 -2.62432 D16 -2.66444 -0.00425 -0.03482 0.00000 -0.03494 -2.69938 D17 1.44595 -0.00238 -0.01321 0.00000 -0.01332 1.43264 D18 -0.56622 -0.00336 -0.02558 0.00000 -0.02557 -0.59180 D19 0.48471 -0.00277 -0.01568 0.00000 -0.01572 0.46899 D20 -2.68869 -0.00132 -0.01486 0.00000 -0.01486 -2.70356 D21 2.62738 -0.00086 0.02703 0.00000 0.02697 2.65434 D22 -0.54603 0.00059 0.02785 0.00000 0.02783 -0.51820 D23 -1.61899 -0.00466 -0.02458 0.00000 -0.02462 -1.64361 D24 1.49079 -0.00321 -0.02377 0.00000 -0.02376 1.46703 D25 -0.08413 -0.00024 0.03725 0.00000 0.03729 -0.04685 D26 3.09937 0.00007 0.00079 0.00000 0.00083 3.10020 D27 3.09048 -0.00157 0.03731 0.00000 0.03731 3.12779 D28 -0.00920 -0.00127 0.00086 0.00000 0.00085 -0.00836 D29 -0.61046 -0.00300 -0.06004 0.00000 -0.06000 -0.67046 D30 1.45248 0.00131 -0.00460 0.00000 -0.00455 1.44793 D31 -2.79830 0.00203 0.01123 0.00000 0.01124 -2.78706 D32 2.49204 -0.00334 -0.02604 0.00000 -0.02603 2.46601 D33 -1.72821 0.00097 0.02939 0.00000 0.02942 -1.69879 D34 0.30420 0.00169 0.04522 0.00000 0.04521 0.34941 D35 0.93904 -0.00120 0.02054 0.00000 0.02055 0.95959 D36 3.09104 -0.00283 0.01459 0.00000 0.01456 3.10560 D37 -1.13163 -0.00146 -0.03384 0.00000 -0.03385 -1.16548 D38 -1.16478 -0.00025 0.01596 0.00000 0.01603 -1.14875 D39 0.98722 -0.00188 0.01002 0.00000 0.01004 0.99725 D40 3.04774 -0.00051 -0.03841 0.00000 -0.03838 3.00936 D41 3.06617 0.00250 0.02376 0.00000 0.02377 3.08994 D42 -1.06502 0.00088 0.01781 0.00000 0.01778 -1.04724 D43 0.99550 0.00225 -0.03062 0.00000 -0.03063 0.96487 Item Value Threshold Converged? Maximum Force 0.042247 0.000450 NO RMS Force 0.010081 0.000300 NO Maximum Displacement 0.379394 0.001800 NO RMS Displacement 0.068586 0.001200 NO Predicted change in Energy=-6.606780D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088412 -0.201366 -0.065942 2 6 0 0.441497 -0.283267 0.124949 3 6 0 1.197234 0.970119 -0.207074 4 6 0 0.637993 2.182368 -0.124989 5 6 0 -0.805992 2.331067 0.251370 6 6 0 -1.621864 1.202876 -0.404254 7 1 0 -1.566946 -0.565071 0.860024 8 1 0 0.841128 -1.146973 -0.443432 9 1 0 2.236594 0.828652 -0.489213 10 1 0 1.185000 3.097117 -0.326261 11 1 0 -0.908885 2.296008 1.354244 12 1 0 -2.684094 1.278120 -0.105352 13 1 0 -1.201241 3.313132 -0.068813 14 1 0 -1.602683 1.358305 -1.503289 15 1 0 -1.388875 -0.889686 -0.881791 16 1 0 0.656637 -0.520118 1.192414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543946 0.000000 3 C 2.572250 1.500784 0.000000 4 C 2.943833 2.486049 1.337549 0.000000 5 C 2.567814 2.899475 2.464805 1.499617 0.000000 6 C 1.539780 2.597333 2.835555 2.478780 1.538931 7 H 1.103943 2.157218 3.337094 3.657927 3.055672 8 H 2.181696 1.108490 2.159805 3.350699 3.910565 9 H 3.506531 2.199075 1.086225 2.126202 3.473190 10 H 4.014494 3.490471 2.130370 1.084662 2.210099 11 H 2.878547 3.160278 2.937930 2.143334 1.108218 12 H 2.176381 3.501469 3.894858 3.443010 2.182480 13 H 3.516310 3.958563 3.355818 2.159761 1.105979 14 H 2.182433 3.086194 3.109726 2.756705 2.158660 15 H 1.108906 2.175208 3.256083 3.757454 3.463677 16 H 2.174916 1.114390 2.114620 3.006548 3.339776 6 7 8 9 10 6 C 0.000000 7 H 2.174179 0.000000 8 H 3.404359 2.799362 0.000000 9 H 3.877495 4.269640 2.419197 0.000000 10 H 3.387141 4.732030 4.259611 2.505662 0.000000 11 H 2.189884 2.977091 4.260083 3.930077 2.801826 12 H 1.106045 2.361636 4.292152 4.956062 4.281057 13 H 2.177757 4.004615 4.919772 4.262405 2.409791 14 H 1.110136 3.047278 3.656765 4.006112 3.489992 15 H 2.158968 1.780731 2.287197 4.031232 4.777871 16 H 3.272557 2.248738 1.761527 2.672698 3.958526 11 12 13 14 15 11 H 0.000000 12 H 2.513540 0.000000 13 H 1.773444 2.518226 0.000000 14 H 3.086444 1.769211 2.457687 0.000000 15 H 3.921592 2.641937 4.284836 2.342101 0.000000 16 H 3.226083 4.009780 4.442545 3.987457 2.936499 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.031527 1.040193 -0.018689 2 6 0 1.396974 -0.451553 -0.176517 3 6 0 0.305251 -1.419859 0.174020 4 6 0 -0.989666 -1.097750 0.081972 5 6 0 -1.403462 0.284901 -0.325336 6 6 0 -0.448203 1.310354 0.310457 7 1 0 1.302014 1.557884 -0.955451 8 1 0 2.318628 -0.671185 0.398868 9 1 0 0.636904 -2.408425 0.478372 10 1 0 -1.787181 -1.800863 0.296666 11 1 0 -1.385615 0.368645 -1.430242 12 1 0 -0.719003 2.333338 -0.011267 13 1 0 -2.442636 0.497432 -0.012064 14 1 0 -0.599878 1.286372 1.409922 15 1 0 1.650079 1.481006 0.789239 16 1 0 1.672158 -0.641921 -1.239484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6564740 4.5411557 2.5518431 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 146.3096835894 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999346 -0.000368 -0.000387 0.036148 Ang= -4.14 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993032 0.004993 0.003573 -0.117684 Ang= 13.54 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) = -0.223420371066E-02 A.U. after 9 cycles NFock= 8 Conv=0.70D-08 -V/T= 0.9999 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 0.002062301 0.003375138 -0.002223777 2 6 0.000889385 -0.000295171 0.001339940 3 6 -0.001108585 -0.000666384 -0.000165036 4 6 0.000918332 -0.000621977 0.001091030 5 6 -0.000712368 -0.001312208 -0.001790249 6 6 -0.000500034 0.000042752 0.000206471 7 1 -0.001843699 -0.000454968 -0.000065319 8 1 -0.000246597 0.001776775 -0.001007416 9 1 0.000352285 -0.000182449 -0.000217789 10 1 0.000101359 0.000202190 -0.000291697 11 1 -0.000219373 -0.000286674 0.000095159 12 1 0.000638921 -0.000004370 0.000187878 13 1 -0.000052632 0.000170530 0.000507282 14 1 0.000173347 -0.001453970 0.000833505 15 1 -0.000115695 -0.000168954 0.001945499 16 1 -0.000336947 -0.000120261 -0.000445480 ------------------------------------------------------------------- Cartesian Forces: Max 0.003375138 RMS 0.001012026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002493046 RMS 0.000559180 Search for a local minimum. Step number 48 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 42 43 44 45 47 46 48 ITU= 0 0 1 1 -1 -1 1 1 1 1 1 1 1 0 0 1 1 1 0 -1 ITU= 1 1 1 0 -1 1 0 0 0 -1 0 -1 0 -1 0 0 1 0 0 0 ITU= 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00384 0.00741 0.01513 0.01856 Eigenvalues --- 0.02790 0.02853 0.03427 0.03664 0.04165 Eigenvalues --- 0.04285 0.05167 0.05754 0.06847 0.08034 Eigenvalues --- 0.08110 0.09224 0.09863 0.10981 0.11362 Eigenvalues --- 0.11682 0.13039 0.14332 0.16191 0.17581 Eigenvalues --- 0.18696 0.22093 0.25365 0.25592 0.26556 Eigenvalues --- 0.26938 0.28571 0.30279 0.36666 0.48046 Eigenvalues --- 0.52184 0.55567 0.59100 0.62825 0.70711 Eigenvalues --- 0.78102 1.09020 RFO step: Lambda=-4.91012774D-04 EMin= 5.35715073D-07 Quartic linear search produced a step of -0.00070. Iteration 1 RMS(Cart)= 0.08133848 RMS(Int)= 0.00378205 Iteration 2 RMS(Cart)= 0.00457158 RMS(Int)= 0.00099230 Iteration 3 RMS(Cart)= 0.00000498 RMS(Int)= 0.00099229 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91763 -0.00026 0.00000 -0.00149 -0.00240 2.91524 R2 2.90976 -0.00249 -0.00001 0.00183 0.00100 2.91076 R3 2.08615 0.00089 0.00001 0.00152 0.00153 2.08768 R4 2.09553 -0.00130 -0.00001 0.00198 0.00197 2.09750 R5 2.83607 -0.00157 0.00000 -0.00023 -0.00020 2.83587 R6 2.09474 -0.00096 -0.00001 -0.00135 -0.00136 2.09338 R7 2.10589 -0.00047 -0.00001 0.00044 0.00043 2.10632 R8 2.52760 -0.00070 0.00000 -0.00119 -0.00046 2.52714 R9 2.05267 0.00042 0.00000 0.00228 0.00228 2.05495 R10 2.83386 0.00065 0.00000 0.00130 0.00207 2.83594 R11 2.04971 0.00028 0.00000 0.00075 0.00075 2.05046 R12 2.90816 -0.00124 0.00000 -0.00422 -0.00390 2.90426 R13 2.09423 0.00012 0.00000 0.00329 0.00329 2.09752 R14 2.09000 0.00002 0.00000 -0.00019 -0.00019 2.08981 R15 2.09012 -0.00056 0.00000 -0.00446 -0.00446 2.08567 R16 2.09785 -0.00103 -0.00001 0.00057 0.00056 2.09842 A1 2.00296 0.00048 0.00000 -0.00734 -0.01227 1.99069 A2 1.88426 0.00070 -0.00001 0.00023 0.00167 1.88592 A3 1.90342 -0.00015 0.00000 0.00822 0.00969 1.91312 A4 1.91195 -0.00054 0.00000 -0.00142 -0.00020 1.91175 A5 1.88658 0.00005 -0.00001 0.00010 0.00181 1.88839 A6 1.87042 -0.00062 0.00001 0.00075 0.00001 1.87043 A7 2.01233 0.00031 0.00000 0.00842 0.00442 2.01676 A8 1.91259 -0.00002 0.00000 0.00097 0.00248 1.91507 A9 1.89759 -0.00018 0.00000 0.00242 0.00319 1.90078 A10 1.93451 -0.00064 0.00000 -0.00161 -0.00053 1.93399 A11 1.86733 0.00006 0.00000 -0.00491 -0.00350 1.86382 A12 1.82963 0.00051 0.00000 -0.00683 -0.00735 1.82229 A13 2.13270 -0.00048 0.00000 0.01366 0.01182 2.14452 A14 2.01588 0.00011 0.00000 -0.00903 -0.00812 2.00775 A15 2.13418 0.00037 0.00000 -0.00476 -0.00383 2.13034 A16 2.10351 -0.00022 0.00000 0.00503 0.00391 2.10741 A17 2.14373 0.00008 0.00000 -0.00235 -0.00179 2.14194 A18 2.03594 0.00014 0.00000 -0.00269 -0.00213 2.03381 A19 1.90803 0.00045 0.00000 -0.00448 -0.00543 1.90259 A20 1.91349 0.00007 0.00000 0.00316 0.00308 1.91657 A21 1.93854 -0.00017 0.00000 0.00185 0.00252 1.94106 A22 1.93003 -0.00051 0.00000 -0.00008 0.00014 1.93017 A23 1.91576 0.00017 -0.00001 0.00623 0.00654 1.92230 A24 1.85773 -0.00004 0.00000 -0.00661 -0.00674 1.85100 A25 1.97283 -0.00043 0.00000 -0.01908 -0.02221 1.95062 A26 1.91281 0.00022 0.00000 0.00069 0.00202 1.91483 A27 1.91688 -0.00078 0.00000 -0.00146 -0.00089 1.91599 A28 1.92213 0.00007 0.00000 0.00630 0.00719 1.92932 A29 1.88595 0.00084 0.00000 0.00868 0.00952 1.89547 A30 1.84898 0.00012 0.00000 0.00662 0.00608 1.85506 D1 -0.12299 0.00009 0.00000 0.18514 0.18477 0.06178 D2 -2.31964 0.00073 0.00000 0.17993 0.17990 -2.13974 D3 1.97310 0.00024 0.00000 0.18621 0.18558 2.15868 D4 -2.26047 -0.00006 0.00000 0.19177 0.19202 -2.06844 D5 1.82606 0.00058 0.00000 0.18656 0.18716 2.01322 D6 -0.16438 0.00009 0.00000 0.19284 0.19284 0.02846 D7 1.99604 0.00037 0.00000 0.18640 0.18590 2.18194 D8 -0.20061 0.00102 -0.00001 0.18119 0.18103 -0.01958 D9 -2.19105 0.00053 0.00000 0.18747 0.18671 -2.00435 D10 -0.57117 -0.00013 0.00000 -0.15880 -0.15847 -0.72964 D11 -2.72234 -0.00007 0.00000 -0.15402 -0.15374 -2.87608 D12 1.53641 0.00010 0.00000 -0.16157 -0.16174 1.37467 D13 1.55128 0.00070 -0.00001 -0.16471 -0.16497 1.38632 D14 -0.59988 0.00076 -0.00001 -0.15994 -0.16023 -0.76011 D15 -2.62432 0.00093 -0.00001 -0.16749 -0.16823 -2.79255 D16 -2.69938 -0.00030 0.00000 -0.16454 -0.16405 -2.86343 D17 1.43264 -0.00025 0.00000 -0.15976 -0.15931 1.27333 D18 -0.59180 -0.00007 0.00000 -0.16732 -0.16731 -0.75911 D19 0.46899 0.00008 0.00000 -0.10831 -0.10891 0.36008 D20 -2.70356 0.00002 0.00000 -0.11342 -0.11371 -2.81727 D21 2.65434 -0.00024 0.00000 -0.10162 -0.10240 2.55194 D22 -0.51820 -0.00031 0.00000 -0.10673 -0.10721 -0.62541 D23 -1.64361 0.00007 0.00000 -0.11320 -0.11324 -1.75685 D24 1.46703 0.00001 0.00000 -0.11830 -0.11805 1.34899 D25 -0.04685 -0.00050 0.00000 -0.00722 -0.00718 -0.05403 D26 3.10020 -0.00014 0.00000 -0.00451 -0.00438 3.09581 D27 3.12779 -0.00042 0.00000 -0.00172 -0.00200 3.12579 D28 -0.00836 -0.00006 0.00000 0.00099 0.00080 -0.00755 D29 -0.67046 0.00036 0.00000 0.03626 0.03652 -0.63394 D30 1.44793 0.00006 0.00000 0.03532 0.03519 1.48312 D31 -2.78706 -0.00004 0.00000 0.03026 0.03033 -2.75673 D32 2.46601 0.00002 0.00000 0.03371 0.03388 2.49989 D33 -1.69879 -0.00028 0.00000 0.03277 0.03256 -1.66623 D34 0.34941 -0.00039 0.00000 0.02771 0.02770 0.37710 D35 0.95959 -0.00018 0.00000 0.04897 0.04805 1.00764 D36 3.10560 -0.00015 0.00000 0.04095 0.04022 -3.13737 D37 -1.16548 0.00050 0.00000 0.05706 0.05687 -1.10861 D38 -1.14875 -0.00024 0.00000 0.04799 0.04764 -1.10112 D39 0.99725 -0.00021 0.00000 0.03997 0.03981 1.03706 D40 3.00936 0.00044 0.00000 0.05608 0.05646 3.06582 D41 3.08994 0.00001 0.00000 0.05235 0.05183 -3.14141 D42 -1.04724 0.00003 0.00000 0.04433 0.04400 -1.00323 D43 0.96487 0.00068 0.00000 0.06044 0.06066 1.02553 Item Value Threshold Converged? Maximum Force 0.002493 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.289982 0.001800 NO RMS Displacement 0.081467 0.001200 NO Predicted change in Energy=-4.078998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094671 -0.189368 -0.008594 2 6 0 0.442282 -0.293603 0.073652 3 6 0 1.192526 0.978337 -0.193445 4 6 0 0.631306 2.187675 -0.088962 5 6 0 -0.825392 2.331468 0.241938 6 6 0 -1.607823 1.197606 -0.439328 7 1 0 -1.508752 -0.444798 0.983260 8 1 0 0.797878 -1.106852 -0.589171 9 1 0 2.242212 0.849027 -0.446320 10 1 0 1.186537 3.107228 -0.242238 11 1 0 -0.966416 2.296720 1.342354 12 1 0 -2.685321 1.281834 -0.215656 13 1 0 -1.215121 3.313240 -0.085486 14 1 0 -1.508445 1.309972 -1.539583 15 1 0 -1.481085 -0.940790 -0.728339 16 1 0 0.727377 -0.626412 1.098510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542678 0.000000 3 C 2.574680 1.500679 0.000000 4 C 2.938671 2.493775 1.337304 0.000000 5 C 2.547526 2.919985 2.468302 1.500714 0.000000 6 C 1.540310 2.586462 2.819662 2.473195 1.536868 7 H 1.104754 2.157957 3.272132 3.558008 2.953674 8 H 2.181877 1.107771 2.158786 3.336444 3.892016 9 H 3.522025 2.194476 1.087432 2.124783 3.475849 10 H 4.015725 3.495619 2.129458 1.085059 2.209998 11 H 2.832339 3.209955 2.959365 2.147854 1.109960 12 H 2.176575 3.513915 3.889769 3.440438 2.184138 13 H 3.505522 3.972609 3.355621 2.162453 1.105881 14 H 2.182466 2.996551 3.036003 2.730055 2.164217 15 H 1.109947 2.182059 3.334270 3.828615 3.475491 16 H 2.176361 1.114619 2.112044 3.055881 3.448748 6 7 8 9 10 6 C 0.000000 7 H 2.175101 0.000000 8 H 3.334723 2.869040 0.000000 9 H 3.865790 4.217513 2.435563 0.000000 10 H 3.390273 4.624210 4.246161 2.501114 0.000000 11 H 2.189486 2.817623 4.292764 3.948477 2.793397 12 H 1.103687 2.408936 4.240048 4.951880 4.280661 13 H 2.180671 3.918072 4.882937 4.260951 2.415569 14 H 1.110434 3.073102 3.473247 3.933844 3.489436 15 H 2.161557 1.782230 2.289239 4.140764 4.872263 16 H 3.338435 2.246450 1.756149 2.618806 3.993557 11 12 13 14 15 11 H 0.000000 12 H 2.532197 0.000000 13 H 1.770281 2.510984 0.000000 14 H 3.094032 1.771613 2.492693 0.000000 15 H 3.877387 2.579357 4.310541 2.392654 0.000000 16 H 3.387196 4.124918 4.549286 3.963335 2.883317 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 0.989715 1.069342 -0.081349 2 6 0 1.420526 -0.411194 -0.128983 3 6 0 0.339065 -1.409729 0.163265 4 6 0 -0.962524 -1.122997 0.053568 5 6 0 -1.415307 0.260888 -0.309737 6 6 0 -0.474428 1.283826 0.346242 7 1 0 1.149317 1.504820 -1.084029 8 1 0 2.291882 -0.568642 0.536678 9 1 0 0.690454 -2.401105 0.439325 10 1 0 -1.741669 -1.858375 0.225333 11 1 0 -1.412938 0.379904 -1.413296 12 1 0 -0.787698 2.312703 0.098455 13 1 0 -2.457348 0.439118 0.014849 14 1 0 -0.561533 1.188862 1.449174 15 1 0 1.641869 1.624614 0.624592 16 1 0 1.805380 -0.642710 -1.149112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6746458 4.5400045 2.5547857 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 146.3607362820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 -0.000226 -0.001571 -0.013692 Ang= -1.58 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) = -0.277459292747E-02 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9999 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 0.000794144 0.003127137 -0.002601147 2 6 0.001300231 -0.001164940 0.001335726 3 6 -0.000396589 -0.000615880 0.000192922 4 6 0.000110167 -0.000257036 0.001263251 5 6 -0.000209384 -0.000033827 -0.001160931 6 6 0.000314622 -0.001837753 0.000349648 7 1 -0.001959836 -0.000165513 -0.000232914 8 1 -0.000055067 0.001881263 -0.001706346 9 1 0.000164504 -0.000039186 -0.000267674 10 1 0.000047851 0.000119349 -0.000238206 11 1 0.000190580 -0.000333185 -0.000664056 12 1 -0.000244320 0.000202279 0.000293296 13 1 0.000145932 0.000015711 0.000002691 14 1 -0.000188444 -0.000988302 0.001220317 15 1 0.000810590 0.000326949 0.002495902 16 1 -0.000824979 -0.000237067 -0.000282481 ------------------------------------------------------------------- Cartesian Forces: Max 0.003127137 RMS 0.001029811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002834568 RMS 0.000587721 Search for a local minimum. Step number 49 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 48 49 DE= -5.40D-04 DEPred=-4.08D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 8.08D-01 DXNew= 9.5498D-01 2.4236D+00 Trust test= 1.32D+00 RLast= 8.08D-01 DXMaxT set to 9.55D-01 ITU= 1 0 0 1 1 -1 -1 1 1 1 1 1 1 1 0 0 1 1 1 0 ITU= -1 1 1 1 0 -1 1 0 0 0 -1 0 -1 0 -1 0 0 1 0 0 ITU= 0 0 1 0 0 0 0 1 0 Eigenvalues --- -0.02264 0.00000 0.00132 0.00682 0.01517 Eigenvalues --- 0.01657 0.02587 0.02772 0.03237 0.03732 Eigenvalues --- 0.03940 0.04549 0.05477 0.06842 0.07684 Eigenvalues --- 0.07860 0.09112 0.09453 0.10843 0.11244 Eigenvalues --- 0.11670 0.12733 0.13988 0.15686 0.17515 Eigenvalues --- 0.18527 0.21439 0.25228 0.25409 0.26056 Eigenvalues --- 0.26623 0.27527 0.29510 0.34697 0.46653 Eigenvalues --- 0.49573 0.54173 0.57307 0.62697 0.67863 Eigenvalues --- 0.76065 1.07388 Eigenvalue 2 is 2.26D-06 Eigenvector: D8 D9 D2 D5 D7 1 -0.27246 -0.25569 -0.25248 -0.24862 -0.23899 D3 D6 D1 D4 D16 1 -0.23571 -0.23185 -0.21901 -0.21516 0.20760 Use linear search instead of GDIIS. RFO step: Lambda=-2.26431872D-02 EMin=-2.26431127D-02 I= 1 Eig= -2.26D-02 Dot1= -2.44D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.44D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.98D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07247379 RMS(Int)= 0.00407164 Iteration 2 RMS(Cart)= 0.00463867 RMS(Int)= 0.00137918 Iteration 3 RMS(Cart)= 0.00001413 RMS(Int)= 0.00137910 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91524 0.00017 0.00000 -0.03501 -0.03539 2.87985 R2 2.91076 -0.00283 0.00000 0.01677 0.01742 2.92818 R3 2.08768 0.00056 0.00000 0.04464 0.04464 2.13233 R4 2.09750 -0.00212 0.00000 0.00514 0.00514 2.10264 R5 2.83587 -0.00096 0.00000 -0.01998 -0.02094 2.81494 R6 2.09338 -0.00038 0.00000 -0.04145 -0.04145 2.05193 R7 2.10632 -0.00040 0.00000 0.00409 0.00409 2.11042 R8 2.52714 -0.00021 0.00000 -0.00708 -0.00722 2.51992 R9 2.05495 0.00023 0.00000 0.01406 0.01406 2.06901 R10 2.83594 0.00001 0.00000 0.01904 0.01975 2.85569 R11 2.05046 0.00016 0.00000 0.00330 0.00330 2.05377 R12 2.90426 -0.00049 0.00000 -0.06206 -0.06197 2.84229 R13 2.09752 -0.00067 0.00000 0.07696 0.07696 2.17448 R14 2.08981 -0.00004 0.00000 -0.01578 -0.01578 2.07403 R15 2.08567 0.00031 0.00000 -0.05516 -0.05516 2.03050 R16 2.09842 -0.00133 0.00000 -0.00778 -0.00778 2.09064 A1 1.99069 0.00042 0.00000 0.02058 0.01892 2.00961 A2 1.88592 0.00083 0.00000 0.02866 0.02868 1.91460 A3 1.91312 -0.00041 0.00000 0.04712 0.04772 1.96083 A4 1.91175 -0.00053 0.00000 -0.01908 -0.01920 1.89255 A5 1.88839 0.00023 0.00000 -0.00348 -0.00489 1.88350 A6 1.87043 -0.00060 0.00000 -0.08092 -0.08166 1.78877 A7 2.01676 0.00015 0.00000 0.00119 -0.00160 2.01515 A8 1.91507 0.00019 0.00000 -0.00141 -0.00063 1.91444 A9 1.90078 -0.00057 0.00000 0.04439 0.04488 1.94566 A10 1.93399 -0.00079 0.00000 -0.02336 -0.02241 1.91158 A11 1.86382 0.00038 0.00000 -0.02529 -0.02474 1.83908 A12 1.82229 0.00072 0.00000 0.00623 0.00531 1.82760 A13 2.14452 -0.00041 0.00000 -0.03839 -0.04207 2.10245 A14 2.00775 0.00020 0.00000 0.00562 0.00537 2.01312 A15 2.13034 0.00021 0.00000 0.02964 0.02919 2.15953 A16 2.10741 -0.00011 0.00000 -0.03716 -0.03826 2.06916 A17 2.14194 0.00003 0.00000 0.02404 0.02437 2.16631 A18 2.03381 0.00007 0.00000 0.01293 0.01333 2.04714 A19 1.90259 0.00041 0.00000 0.03360 0.03100 1.93359 A20 1.91657 -0.00015 0.00000 0.03739 0.03844 1.95502 A21 1.94106 -0.00020 0.00000 0.01707 0.01581 1.95686 A22 1.93017 -0.00045 0.00000 -0.01505 -0.01625 1.91392 A23 1.92230 0.00020 0.00000 0.02572 0.02562 1.94792 A24 1.85100 0.00018 0.00000 -0.10161 -0.10156 1.74943 A25 1.95062 -0.00002 0.00000 -0.09650 -0.09754 1.85309 A26 1.91483 0.00020 0.00000 -0.00789 -0.00827 1.90656 A27 1.91599 -0.00061 0.00000 -0.05772 -0.05304 1.86295 A28 1.92932 0.00009 0.00000 0.02213 0.01890 1.94822 A29 1.89547 0.00028 0.00000 0.10181 0.09699 1.99246 A30 1.85506 0.00006 0.00000 0.04577 0.04180 1.89686 D1 0.06178 0.00025 0.00000 -0.05821 -0.05821 0.00357 D2 -2.13974 0.00105 0.00000 -0.02612 -0.02614 -2.16589 D3 2.15868 0.00041 0.00000 -0.05684 -0.05745 2.10124 D4 -2.06844 0.00005 0.00000 -0.06839 -0.06812 -2.13656 D5 2.01322 0.00085 0.00000 -0.03630 -0.03605 1.97717 D6 0.02846 0.00020 0.00000 -0.06702 -0.06735 -0.03889 D7 2.18194 0.00052 0.00000 -0.01354 -0.01275 2.16919 D8 -0.01958 0.00133 0.00000 0.01855 0.01931 -0.00027 D9 -2.00435 0.00068 0.00000 -0.01217 -0.01199 -2.01633 D10 -0.72964 0.00009 0.00000 -0.03402 -0.03346 -0.76310 D11 -2.87608 -0.00015 0.00000 0.00952 0.00975 -2.86633 D12 1.37467 0.00002 0.00000 -0.00787 -0.00574 1.36893 D13 1.38632 0.00106 0.00000 0.00306 0.00247 1.38878 D14 -0.76011 0.00082 0.00000 0.04660 0.04567 -0.71444 D15 -2.79255 0.00098 0.00000 0.02921 0.03019 -2.76237 D16 -2.86343 0.00018 0.00000 -0.10577 -0.10545 -2.96888 D17 1.27333 -0.00006 0.00000 -0.06223 -0.06224 1.21108 D18 -0.75911 0.00010 0.00000 -0.07962 -0.07773 -0.83684 D19 0.36008 -0.00020 0.00000 0.15027 0.14910 0.50918 D20 -2.81727 -0.00002 0.00000 0.05345 0.05355 -2.76372 D21 2.55194 -0.00050 0.00000 0.12921 0.12818 2.68012 D22 -0.62541 -0.00032 0.00000 0.03240 0.03264 -0.59277 D23 -1.75685 0.00016 0.00000 0.11139 0.11111 -1.64574 D24 1.34899 0.00034 0.00000 0.01457 0.01557 1.36456 D25 -0.05403 -0.00020 0.00000 -0.11626 -0.11642 -0.17044 D26 3.09581 0.00020 0.00000 -0.08754 -0.08700 3.00882 D27 3.12579 -0.00039 0.00000 -0.01214 -0.01188 3.11391 D28 -0.00755 0.00001 0.00000 0.01659 0.01753 0.00998 D29 -0.63394 0.00057 0.00000 -0.04120 -0.04018 -0.67412 D30 1.48312 0.00018 0.00000 -0.01526 -0.01407 1.46905 D31 -2.75673 0.00018 0.00000 -0.10681 -0.10627 -2.86301 D32 2.49989 0.00020 0.00000 -0.06814 -0.06751 2.43238 D33 -1.66623 -0.00019 0.00000 -0.04220 -0.04140 -1.70763 D34 0.37710 -0.00019 0.00000 -0.13375 -0.13360 0.24350 D35 1.00764 -0.00040 0.00000 0.09187 0.09101 1.09865 D36 -3.13737 -0.00010 0.00000 0.03008 0.02888 -3.10849 D37 -1.10861 0.00019 0.00000 0.15709 0.15985 -0.94876 D38 -1.10112 -0.00019 0.00000 0.03339 0.03293 -1.06818 D39 1.03706 0.00011 0.00000 -0.02840 -0.02920 1.00786 D40 3.06582 0.00040 0.00000 0.09860 0.10177 -3.11560 D41 -3.14141 -0.00026 0.00000 0.15141 0.15078 -2.99063 D42 -1.00323 0.00004 0.00000 0.08961 0.08865 -0.91459 D43 1.02553 0.00033 0.00000 0.21662 0.21961 1.24514 Item Value Threshold Converged? Maximum Force 0.002835 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 0.322013 0.001800 NO RMS Displacement 0.074000 0.001200 NO Predicted change in Energy=-4.080563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.080681 -0.146469 -0.019611 2 6 0 0.435084 -0.255395 0.094462 3 6 0 1.194579 0.973206 -0.269700 4 6 0 0.649829 2.178914 -0.103292 5 6 0 -0.817935 2.266496 0.245439 6 6 0 -1.607384 1.228132 -0.503433 7 1 0 -1.554858 -0.379456 0.977441 8 1 0 0.787855 -1.090589 -0.503070 9 1 0 2.241308 0.812033 -0.547416 10 1 0 1.187334 3.114223 -0.235335 11 1 0 -1.000375 2.150833 1.375667 12 1 0 -2.658092 1.299652 -0.290271 13 1 0 -1.221423 3.274467 0.084916 14 1 0 -1.465648 1.255559 -1.600290 15 1 0 -1.512626 -0.930452 -0.680541 16 1 0 0.750124 -0.499869 1.137625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523949 0.000000 3 C 2.548142 1.489600 0.000000 4 C 2.899841 2.451751 1.333482 0.000000 5 C 2.441657 2.820068 2.447076 1.511164 0.000000 6 C 1.549526 2.594226 2.823228 2.481755 1.504074 7 H 1.128379 2.180576 3.308241 3.545967 2.842524 8 H 2.148609 1.085837 2.116398 3.296745 3.795899 9 H 3.497559 2.194050 1.094872 2.144392 3.478944 10 H 3.977756 3.468280 2.141305 1.086807 2.229550 11 H 2.689024 3.080903 2.985274 2.216141 1.150685 12 H 2.157023 3.483379 3.866531 3.427886 2.146613 13 H 3.425425 3.899234 3.355386 2.176521 1.097531 14 H 2.147657 2.961072 2.987809 2.751151 2.201873 15 H 1.112670 2.202251 3.334916 3.831134 3.400075 16 H 2.194524 1.116784 2.085199 2.953949 3.302663 6 7 8 9 10 6 C 0.000000 7 H 2.186341 0.000000 8 H 3.333713 2.861106 0.000000 9 H 3.871370 4.260952 2.394674 0.000000 10 H 3.382257 4.603937 4.232223 2.551144 0.000000 11 H 2.179645 2.620763 4.151414 3.999893 2.882624 12 H 1.074495 2.375631 4.199177 4.930316 4.252410 13 H 2.163932 3.776100 4.841140 4.295804 2.435231 14 H 1.106317 3.053839 3.433159 3.879018 3.515117 15 H 2.167910 1.747651 2.312867 4.140773 4.883379 16 H 3.352150 2.313677 1.744206 2.604626 3.890737 11 12 13 14 15 11 H 0.000000 12 H 2.499577 0.000000 13 H 1.725530 2.470764 0.000000 14 H 3.142343 1.772010 2.641127 0.000000 15 H 3.739614 2.537275 4.283931 2.372086 0.000000 16 H 3.185457 4.110122 4.386434 3.935398 2.934480 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 -0.252578 1.396794 -0.076889 2 6 0 1.166939 0.849429 -0.165119 3 6 0 1.326207 -0.581768 0.215953 4 6 0 0.322651 -1.442851 0.043950 5 6 0 -1.037739 -0.901304 -0.329792 6 6 0 -1.320958 0.381814 0.402079 7 1 0 -0.568258 1.799188 -1.082705 8 1 0 1.832973 1.461269 0.435791 9 1 0 2.337950 -0.878342 0.511191 10 1 0 0.409161 -2.516565 0.188186 11 1 0 -1.137457 -0.730538 -1.463358 12 1 0 -2.299076 0.761871 0.171035 13 1 0 -1.834010 -1.640204 -0.173096 14 1 0 -1.220050 0.307873 1.501300 15 1 0 -0.319290 2.296737 0.574022 16 1 0 1.570929 0.926032 -1.203450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7247858 4.6174553 2.6312850 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 147.0046221164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.896550 -0.002406 -0.000582 -0.442935 Ang= -52.58 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) = 0.422073622934E-02 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 1.0002 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 -0.022320054 -0.009447009 0.008001764 2 6 0.003051566 -0.004045896 0.001690324 3 6 0.011426303 0.004944118 0.005047969 4 6 -0.009440460 0.005773842 0.001030552 5 6 0.006068044 0.022614490 0.021721629 6 6 0.013956958 -0.025448112 -0.000854674 7 1 0.005517323 0.003089349 -0.006590994 8 1 0.003031391 -0.010370978 -0.007100748 9 1 -0.004146795 0.002131903 -0.000971936 10 1 -0.001766107 -0.001780655 -0.000795416 11 1 0.008284191 -0.001672745 -0.016404929 12 1 -0.015280315 0.002542790 -0.000091382 13 1 0.000704405 0.005271249 -0.005235578 14 1 -0.000458485 0.006856293 0.000032050 15 1 0.005809541 0.000935943 0.000026261 16 1 -0.004437506 -0.001394584 0.000495108 ------------------------------------------------------------------- Cartesian Forces: Max 0.025448112 RMS 0.008976054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019200907 RMS 0.004997770 Search for a local minimum. Step number 50 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 50 49 ITU= 0 1 0 0 1 1 -1 -1 1 1 1 1 1 1 1 0 0 1 1 1 ITU= 0 -1 1 1 1 0 -1 1 0 0 0 -1 0 -1 0 -1 0 0 1 0 ITU= 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99827. Iteration 1 RMS(Cart)= 0.07461786 RMS(Int)= 0.00434519 Iteration 2 RMS(Cart)= 0.00463210 RMS(Int)= 0.00001517 Iteration 3 RMS(Cart)= 0.00001310 RMS(Int)= 0.00000238 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87985 0.00685 0.03533 0.00000 0.03533 2.91518 R2 2.92818 0.00385 -0.01739 0.00000 -0.01739 2.91079 R3 2.13233 -0.00878 -0.04457 0.00000 -0.04457 2.08776 R4 2.10264 -0.00293 -0.00514 0.00000 -0.00514 2.09751 R5 2.81494 0.01452 0.02090 0.00000 0.02090 2.83584 R6 2.05193 0.01287 0.04138 0.00000 0.04138 2.09331 R7 2.11042 -0.00048 -0.00409 0.00000 -0.00409 2.10633 R8 2.51992 0.00785 0.00721 0.00000 0.00721 2.52713 R9 2.06901 -0.00403 -0.01403 0.00000 -0.01403 2.05497 R10 2.85569 -0.00917 -0.01971 0.00000 -0.01972 2.83597 R11 2.05377 -0.00231 -0.00330 0.00000 -0.00330 2.05047 R12 2.84229 0.01920 0.06187 0.00000 0.06187 2.90415 R13 2.17448 -0.01726 -0.07683 0.00000 -0.07683 2.09765 R14 2.07403 0.00535 0.01575 0.00000 0.01575 2.08978 R15 2.03050 0.01509 0.05507 0.00000 0.05507 2.08557 R16 2.09064 0.00008 0.00777 0.00000 0.00777 2.09840 A1 2.00961 -0.00377 -0.01889 0.00000 -0.01889 1.99072 A2 1.91460 0.00012 -0.02863 0.00000 -0.02863 1.88597 A3 1.96083 -0.00172 -0.04763 0.00000 -0.04763 1.91320 A4 1.89255 0.00173 0.01917 0.00000 0.01917 1.91172 A5 1.88350 0.00329 0.00489 0.00000 0.00489 1.88838 A6 1.78877 0.00104 0.08152 0.00000 0.08152 1.87029 A7 2.01515 -0.00355 0.00160 0.00000 0.00161 2.01676 A8 1.91444 0.00084 0.00062 0.00000 0.00062 1.91507 A9 1.94566 -0.00324 -0.04481 0.00000 -0.04481 1.90085 A10 1.91158 0.00208 0.02237 0.00000 0.02237 1.93394 A11 1.83908 0.00408 0.02470 0.00000 0.02470 1.86378 A12 1.82760 0.00025 -0.00531 0.00000 -0.00530 1.82230 A13 2.10245 0.00540 0.04200 0.00000 0.04200 2.14445 A14 2.01312 -0.00049 -0.00536 0.00000 -0.00536 2.00776 A15 2.15953 -0.00441 -0.02914 0.00000 -0.02914 2.13039 A16 2.06916 0.00204 0.03819 0.00000 0.03819 2.10735 A17 2.16631 -0.00073 -0.02433 0.00000 -0.02433 2.14198 A18 2.04714 -0.00132 -0.01331 0.00000 -0.01331 2.03383 A19 1.93359 -0.00476 -0.03094 0.00000 -0.03094 1.90265 A20 1.95502 -0.00221 -0.03838 0.00000 -0.03838 1.91664 A21 1.95686 0.00054 -0.01578 0.00000 -0.01578 1.94109 A22 1.91392 0.00165 0.01622 0.00000 0.01622 1.93015 A23 1.94792 0.00330 -0.02557 0.00000 -0.02557 1.92235 A24 1.74943 0.00226 0.10139 0.00000 0.10139 1.85082 A25 1.85309 0.00982 0.09737 0.00000 0.09737 1.95046 A26 1.90656 -0.00236 0.00826 0.00000 0.00826 1.91482 A27 1.86295 0.00089 0.05295 0.00000 0.05294 1.91589 A28 1.94822 -0.00080 -0.01887 0.00000 -0.01887 1.92935 A29 1.99246 -0.00785 -0.09682 0.00000 -0.09681 1.89565 A30 1.89686 0.00064 -0.04173 0.00000 -0.04172 1.85514 D1 0.00357 0.00042 0.05811 0.00000 0.05811 0.06168 D2 -2.16589 -0.00037 0.02610 0.00000 0.02610 -2.13979 D3 2.10124 0.00070 0.05735 0.00000 0.05735 2.15858 D4 -2.13656 0.00078 0.06800 0.00000 0.06800 -2.06856 D5 1.97717 -0.00001 0.03599 0.00000 0.03599 2.01316 D6 -0.03889 0.00106 0.06723 0.00000 0.06723 0.02834 D7 2.16919 0.00041 0.01273 0.00000 0.01273 2.18192 D8 -0.00027 -0.00038 -0.01928 0.00000 -0.01928 -0.01955 D9 -2.01633 0.00070 0.01197 0.00000 0.01197 -2.00437 D10 -0.76310 0.00238 0.03340 0.00000 0.03340 -0.72970 D11 -2.86633 -0.00103 -0.00973 0.00000 -0.00973 -2.87606 D12 1.36893 -0.00106 0.00573 0.00000 0.00573 1.37466 D13 1.38878 0.00122 -0.00246 0.00000 -0.00246 1.38632 D14 -0.71444 -0.00219 -0.04559 0.00000 -0.04559 -0.76003 D15 -2.76237 -0.00221 -0.03013 0.00000 -0.03014 -2.79250 D16 -2.96888 0.00479 0.10527 0.00000 0.10527 -2.86361 D17 1.21108 0.00138 0.06214 0.00000 0.06214 1.27322 D18 -0.83684 0.00135 0.07760 0.00000 0.07759 -0.75925 D19 0.50918 -0.00309 -0.14884 0.00000 -0.14884 0.36034 D20 -2.76372 0.00058 -0.05346 0.00000 -0.05346 -2.81718 D21 2.68012 -0.00294 -0.12796 0.00000 -0.12796 2.55216 D22 -0.59277 0.00072 -0.03258 0.00000 -0.03259 -0.62535 D23 -1.64574 0.00028 -0.11092 0.00000 -0.11092 -1.75666 D24 1.36456 0.00394 -0.01554 0.00000 -0.01554 1.34901 D25 -0.17044 0.00478 0.11621 0.00000 0.11621 -0.05423 D26 3.00882 0.00519 0.08685 0.00000 0.08685 3.09566 D27 3.11391 0.00041 0.01186 0.00000 0.01186 3.12577 D28 0.00998 0.00081 -0.01750 0.00000 -0.01751 -0.00752 D29 -0.67412 0.00313 0.04011 0.00000 0.04011 -0.63401 D30 1.46905 0.00024 0.01404 0.00000 0.01404 1.48309 D31 -2.86301 0.00203 0.10609 0.00000 0.10609 -2.75692 D32 2.43238 0.00276 0.06739 0.00000 0.06739 2.49978 D33 -1.70763 -0.00013 0.04132 0.00000 0.04132 -1.66630 D34 0.24350 0.00166 0.13337 0.00000 0.13337 0.37687 D35 1.09865 -0.00156 -0.09085 0.00000 -0.09085 1.00780 D36 -3.10849 0.00117 -0.02883 0.00000 -0.02883 -3.13732 D37 -0.94876 -0.00471 -0.15957 0.00000 -0.15957 -1.10834 D38 -1.06818 0.00337 -0.03287 0.00000 -0.03287 -1.10106 D39 1.00786 0.00610 0.02915 0.00000 0.02915 1.03701 D40 -3.11560 0.00022 -0.10159 0.00000 -0.10160 3.06599 D41 -2.99063 -0.00198 -0.15052 0.00000 -0.15052 -3.14115 D42 -0.91459 0.00074 -0.08849 0.00000 -0.08849 -1.00308 D43 1.24514 -0.00513 -0.21923 0.00000 -0.21924 1.02590 Item Value Threshold Converged? Maximum Force 0.019201 0.000450 NO RMS Force 0.004998 0.000300 NO Maximum Displacement 0.321395 0.001800 NO RMS Displacement 0.073874 0.001200 NO Predicted change in Energy=-8.175891D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094649 -0.189295 -0.008601 2 6 0 0.442270 -0.293543 0.073663 3 6 0 1.192531 0.978327 -0.193616 4 6 0 0.631340 2.187660 -0.089010 5 6 0 -0.825368 2.331357 0.241967 6 6 0 -1.607836 1.197662 -0.439405 7 1 0 -1.508809 -0.444693 0.983274 8 1 0 0.797843 -1.106831 -0.589061 9 1 0 2.242207 0.848962 -0.446562 10 1 0 1.186536 3.107242 -0.242265 11 1 0 -0.966430 2.296473 1.342445 12 1 0 -2.685282 1.281866 -0.215725 13 1 0 -1.215133 3.313198 -0.085159 14 1 0 -1.508407 1.309880 -1.539663 15 1 0 -1.481159 -0.940774 -0.728241 16 1 0 0.727441 -0.626208 1.098551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542646 0.000000 3 C 2.574638 1.500661 0.000000 4 C 2.938609 2.493708 1.337297 0.000000 5 C 2.547348 2.919818 2.468267 1.500731 0.000000 6 C 1.540325 2.586478 2.819677 2.473214 1.536811 7 H 1.104795 2.157996 3.272200 3.557993 2.953486 8 H 2.181819 1.107733 2.158712 3.336382 3.891858 9 H 3.521987 2.194476 1.087445 2.124817 3.475858 10 H 4.015664 3.495580 2.129479 1.085062 2.210031 11 H 2.832103 3.209739 2.959409 2.147969 1.110030 12 H 2.176540 3.513864 3.889738 3.440422 2.184077 13 H 3.505401 3.972505 3.355627 2.162479 1.105866 14 H 2.182400 2.996485 3.035924 2.730093 2.164293 15 H 1.109952 2.182095 3.334275 3.828626 3.475372 16 H 2.176393 1.114623 2.111998 3.055714 3.448498 6 7 8 9 10 6 C 0.000000 7 H 2.175120 0.000000 8 H 3.334722 2.869026 0.000000 9 H 3.865808 4.217593 2.435491 0.000000 10 H 3.390262 4.624183 4.246146 2.501201 0.000000 11 H 2.189470 2.817298 4.292534 3.948567 2.793549 12 H 1.103636 2.408878 4.239978 4.951852 4.280616 13 H 2.180642 3.917849 4.882893 4.261018 2.415598 14 H 1.110427 3.073066 3.473172 3.933753 3.489479 15 H 2.161569 1.782174 2.289279 4.140767 4.872289 16 H 3.338461 2.246564 1.756129 2.618781 3.993394 11 12 13 14 15 11 H 0.000000 12 H 2.532148 0.000000 13 H 1.770209 2.510916 0.000000 14 H 3.094132 1.771619 2.492965 0.000000 15 H 3.877171 2.579285 4.310523 2.392612 0.000000 16 H 3.386848 4.124893 4.549031 3.963284 2.883407 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 0.989318 1.069624 -0.081341 2 6 0 1.420597 -0.410741 -0.129048 3 6 0 0.339522 -1.409621 0.163356 4 6 0 -0.962147 -1.123322 0.053556 5 6 0 -1.415273 0.260463 -0.309775 6 6 0 -0.474879 1.283676 0.346338 7 1 0 1.148728 1.505256 -1.084030 8 1 0 2.292040 -0.567911 0.536502 9 1 0 0.691274 -2.400872 0.439449 10 1 0 -1.741097 -1.858921 0.225280 11 1 0 -1.412824 0.379583 -1.413393 12 1 0 -0.788438 2.312418 0.098582 13 1 0 -2.457443 0.438370 0.014526 14 1 0 -0.561791 1.188627 1.449271 15 1 0 1.641339 1.625178 0.624507 16 1 0 1.805389 -0.642206 -1.149215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6745379 4.5403055 2.5549058 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 146.3617257051 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000000 -0.000159 Ang= -0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.896621 0.002403 0.000581 0.442792 Ang= 52.57 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) = -0.277461346312E-02 A.U. after 5 cycles NFock= 4 Conv=0.71D-08 -V/T= 0.9999 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 0.000755805 0.003105594 -0.002581283 2 6 0.001303337 -0.001168606 0.001335941 3 6 -0.000378278 -0.000606329 0.000203212 4 6 0.000093182 -0.000247509 0.001262963 5 6 -0.000201529 0.000004913 -0.001122440 6 6 0.000341463 -0.001878356 0.000349657 7 1 -0.001947017 -0.000159166 -0.000244848 8 1 -0.000049942 0.001861299 -0.001716677 9 1 0.000156787 -0.000035543 -0.000269020 10 1 0.000044720 0.000115951 -0.000239069 11 1 0.000204448 -0.000338117 -0.000693568 12 1 -0.000269042 0.000206608 0.000292790 13 1 0.000147329 0.000023010 -0.000007667 14 1 -0.000189266 -0.000973504 0.001219604 15 1 0.000819305 0.000328756 0.002491946 16 1 -0.000831303 -0.000238999 -0.000281541 ------------------------------------------------------------------- Cartesian Forces: Max 0.003105594 RMS 0.001026943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002824799 RMS 0.000585985 Search for a local minimum. Step number 51 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 50 51 ITU= 0 0 1 0 0 1 1 -1 -1 1 1 1 1 1 1 1 0 0 1 1 ITU= 1 0 -1 1 1 1 0 -1 1 0 0 0 -1 0 -1 0 -1 0 0 1 ITU= 0 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00112 0.00617 0.01514 0.01599 Eigenvalues --- 0.02448 0.02770 0.02854 0.03404 0.03811 Eigenvalues --- 0.04246 0.04677 0.06057 0.06899 0.07811 Eigenvalues --- 0.08064 0.09113 0.09809 0.10919 0.11336 Eigenvalues --- 0.11684 0.12781 0.14793 0.15720 0.17528 Eigenvalues --- 0.19325 0.21861 0.25303 0.25681 0.26081 Eigenvalues --- 0.27082 0.28404 0.30436 0.34706 0.46825 Eigenvalues --- 0.51986 0.55472 0.57414 0.63319 0.69143 Eigenvalues --- 0.76114 1.08206 RFO step: Lambda=-2.17377988D-03 EMin= 2.15329302D-06 Quartic linear search produced a step of -0.00166. Iteration 1 RMS(Cart)= 0.08238866 RMS(Int)= 0.01123974 Iteration 2 RMS(Cart)= 0.00931191 RMS(Int)= 0.00110275 Iteration 3 RMS(Cart)= 0.00014841 RMS(Int)= 0.00108981 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00108981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91518 0.00018 0.00000 0.00488 0.00532 2.92049 R2 2.91079 -0.00282 0.00000 0.00227 0.00283 2.91362 R3 2.08776 0.00055 0.00000 0.02440 0.02440 2.11216 R4 2.09751 -0.00212 0.00000 -0.02024 -0.02024 2.07727 R5 2.83584 -0.00093 0.00000 0.00845 0.00837 2.84420 R6 2.09331 -0.00036 0.00000 -0.01187 -0.01187 2.08144 R7 2.10633 -0.00040 0.00000 -0.03556 -0.03556 2.07077 R8 2.52713 -0.00020 0.00000 -0.00506 -0.00542 2.52171 R9 2.05497 0.00022 0.00000 0.00423 0.00423 2.05921 R10 2.83597 -0.00001 0.00000 -0.01424 -0.01455 2.82142 R11 2.05047 0.00015 0.00000 0.00487 0.00487 2.05534 R12 2.90415 -0.00046 0.00000 0.01082 0.01052 2.91467 R13 2.09765 -0.00070 0.00000 -0.02218 -0.02218 2.07548 R14 2.08978 -0.00003 0.00000 0.00679 0.00680 2.09658 R15 2.08557 0.00034 0.00000 0.00091 0.00091 2.08648 R16 2.09840 -0.00132 0.00000 -0.02530 -0.02530 2.07311 A1 1.99072 0.00041 0.00000 0.03869 0.03641 2.02713 A2 1.88597 0.00083 0.00000 0.05385 0.05414 1.94011 A3 1.91320 -0.00042 0.00000 -0.01610 -0.01635 1.89685 A4 1.91172 -0.00053 0.00000 -0.01758 -0.01959 1.89213 A5 1.88838 0.00023 0.00000 0.02264 0.02312 1.91150 A6 1.87029 -0.00060 0.00000 -0.09074 -0.09042 1.77986 A7 2.01676 0.00014 0.00000 -0.01110 -0.01459 2.00217 A8 1.91507 0.00019 0.00000 -0.03279 -0.03567 1.87940 A9 1.90085 -0.00058 0.00000 0.01766 0.01833 1.91918 A10 1.93394 -0.00079 0.00000 -0.06799 -0.07008 1.86387 A11 1.86378 0.00038 0.00000 0.04337 0.04455 1.90833 A12 1.82230 0.00072 0.00000 0.06336 0.06449 1.88679 A13 2.14445 -0.00040 0.00000 0.02767 0.02530 2.16975 A14 2.00776 0.00020 0.00000 -0.01399 -0.01386 1.99390 A15 2.13039 0.00021 0.00000 -0.01151 -0.01131 2.11908 A16 2.10735 -0.00011 0.00000 0.01611 0.01394 2.12129 A17 2.14198 0.00003 0.00000 -0.00956 -0.00891 2.13307 A18 2.03383 0.00007 0.00000 -0.00682 -0.00600 2.02782 A19 1.90265 0.00040 0.00000 0.04962 0.04776 1.95041 A20 1.91664 -0.00016 0.00000 -0.03731 -0.03642 1.88022 A21 1.94109 -0.00020 0.00000 0.00086 -0.00116 1.93993 A22 1.93015 -0.00045 0.00000 -0.05204 -0.05210 1.87804 A23 1.92235 0.00020 0.00000 0.03474 0.03505 1.95740 A24 1.85082 0.00018 0.00000 0.00118 0.00151 1.85233 A25 1.95046 -0.00001 0.00000 0.00470 0.00189 1.95235 A26 1.91482 0.00019 0.00000 0.00827 0.00903 1.92385 A27 1.91589 -0.00060 0.00000 -0.03843 -0.03748 1.87841 A28 1.92935 0.00009 0.00000 -0.02923 -0.02862 1.90073 A29 1.89565 0.00026 0.00000 0.02276 0.02387 1.91952 A30 1.85514 0.00006 0.00000 0.03299 0.03280 1.88793 D1 0.06168 0.00025 0.00000 0.11491 0.11514 0.17682 D2 -2.13979 0.00105 0.00000 0.24438 0.24456 -1.89523 D3 2.15858 0.00041 0.00000 0.17697 0.17743 2.33601 D4 -2.06856 0.00005 0.00000 0.07237 0.07138 -1.99718 D5 2.01316 0.00085 0.00000 0.20183 0.20080 2.21395 D6 0.02834 0.00021 0.00000 0.13443 0.13367 0.16201 D7 2.18192 0.00052 0.00000 0.15905 0.15879 2.34070 D8 -0.01955 0.00132 0.00000 0.28851 0.28821 0.26865 D9 -2.00437 0.00068 0.00000 0.22111 0.22108 -1.78329 D10 -0.72970 0.00010 0.00000 0.01965 0.01955 -0.71016 D11 -2.87606 -0.00015 0.00000 0.04789 0.04841 -2.82765 D12 1.37466 0.00002 0.00000 0.02542 0.02556 1.40022 D13 1.38632 0.00106 0.00000 0.10280 0.10194 1.48826 D14 -0.76003 0.00081 0.00000 0.13104 0.13080 -0.62923 D15 -2.79250 0.00098 0.00000 0.10857 0.10795 -2.68455 D16 -2.86361 0.00019 0.00000 -0.00228 -0.00284 -2.86645 D17 1.27322 -0.00006 0.00000 0.02596 0.02602 1.29924 D18 -0.75925 0.00011 0.00000 0.00349 0.00317 -0.75608 D19 0.36034 -0.00020 0.00000 -0.15001 -0.15053 0.20981 D20 -2.81718 -0.00002 0.00000 -0.08303 -0.08264 -2.89981 D21 2.55216 -0.00051 0.00000 -0.26245 -0.26160 2.29056 D22 -0.62535 -0.00032 0.00000 -0.19547 -0.19371 -0.81906 D23 -1.75666 0.00016 0.00000 -0.19772 -0.19850 -1.95516 D24 1.34901 0.00034 0.00000 -0.13074 -0.13061 1.21840 D25 -0.05423 -0.00019 0.00000 0.04188 0.04389 -0.01034 D26 3.09566 0.00020 0.00000 0.08357 0.08554 -3.10199 D27 3.12577 -0.00039 0.00000 -0.02977 -0.02868 3.09709 D28 -0.00752 0.00001 0.00000 0.01193 0.01297 0.00545 D29 -0.63401 0.00057 0.00000 0.07850 0.08061 -0.55341 D30 1.48309 0.00018 0.00000 0.02250 0.02290 1.50600 D31 -2.75692 0.00018 0.00000 0.00133 0.00214 -2.75478 D32 2.49978 0.00020 0.00000 0.03927 0.04132 2.54110 D33 -1.66630 -0.00019 0.00000 -0.01673 -0.01638 -1.68268 D34 0.37687 -0.00019 0.00000 -0.03790 -0.03715 0.33973 D35 1.00780 -0.00040 0.00000 -0.12029 -0.12120 0.88659 D36 -3.13732 -0.00009 0.00000 -0.12720 -0.12847 3.01739 D37 -1.10834 0.00018 0.00000 -0.09050 -0.09141 -1.19975 D38 -1.10106 -0.00019 0.00000 -0.07346 -0.07305 -1.17411 D39 1.03701 0.00012 0.00000 -0.08037 -0.08032 0.95669 D40 3.06599 0.00040 0.00000 -0.04367 -0.04326 3.02273 D41 -3.14115 -0.00026 0.00000 -0.06469 -0.06367 3.07837 D42 -1.00308 0.00005 0.00000 -0.07160 -0.07094 -1.07402 D43 1.02590 0.00032 0.00000 -0.03490 -0.03388 0.99202 Item Value Threshold Converged? Maximum Force 0.002825 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.337950 0.001800 NO RMS Displacement 0.086973 0.001200 NO Predicted change in Energy=-1.835810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.078530 -0.180262 0.017044 2 6 0 0.460633 -0.311279 0.064516 3 6 0 1.207947 0.984487 -0.102225 4 6 0 0.641705 2.191681 -0.049691 5 6 0 -0.825324 2.357202 0.172946 6 6 0 -1.630454 1.188117 -0.430320 7 1 0 -1.536190 -0.440246 1.003057 8 1 0 0.766614 -0.964467 -0.767897 9 1 0 2.271749 0.864483 -0.305550 10 1 0 1.208836 3.105660 -0.210837 11 1 0 -1.001173 2.357106 1.257071 12 1 0 -2.688139 1.289758 -0.130252 13 1 0 -1.177620 3.342289 -0.196375 14 1 0 -1.580579 1.224413 -1.525625 15 1 0 -1.479080 -0.969016 -0.635460 16 1 0 0.766698 -0.788641 1.002191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545459 0.000000 3 C 2.568822 1.505088 0.000000 4 C 2.930832 2.512098 1.334431 0.000000 5 C 2.554828 2.964158 2.468655 1.493029 0.000000 6 C 1.541822 2.620247 2.864547 2.512911 1.542376 7 H 1.117705 2.210158 3.283566 3.574709 3.003354 8 H 2.153060 1.101449 2.106257 3.239243 3.801702 9 H 3.524192 2.190776 1.089686 2.117537 3.471171 10 H 4.010144 3.508717 2.123951 1.087641 2.201200 11 H 2.825224 3.267927 2.934618 2.105716 1.098295 12 H 2.184833 3.537799 3.908128 3.450770 2.168282 13 H 3.530402 4.012542 3.355447 2.157628 1.109462 14 H 2.145925 3.008894 3.139985 2.837698 2.176870 15 H 1.099243 2.164503 3.364615 3.851086 3.484917 16 H 2.178418 1.095803 2.135046 3.162973 3.621949 6 7 8 9 10 6 C 0.000000 7 H 2.171410 0.000000 8 H 3.239369 2.951947 0.000000 9 H 3.917587 4.232631 2.413349 0.000000 10 H 3.433177 4.645660 4.131805 2.482263 0.000000 11 H 2.147049 2.859361 4.272987 3.921954 2.756669 12 H 1.104115 2.367338 4.174140 4.981172 4.300047 13 H 2.213650 3.984317 4.759709 4.248480 2.398202 14 H 1.097041 3.027754 3.297675 4.056915 3.612283 15 H 2.172147 1.722672 2.249600 4.187992 4.899814 16 H 3.421403 2.329093 1.778799 2.590015 4.102743 11 12 13 14 15 11 H 0.000000 12 H 2.430998 0.000000 13 H 1.764717 2.549299 0.000000 14 H 3.059755 1.782703 2.532721 0.000000 15 H 3.856574 2.611345 4.344080 2.369352 0.000000 16 H 3.617466 4.187848 4.720330 3.993989 2.785311 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 0.915565 1.115946 -0.105115 2 6 0 1.468238 -0.327208 -0.087763 3 6 0 0.428205 -1.397034 0.109963 4 6 0 -0.887870 -1.190181 0.033369 5 6 0 -1.450509 0.163262 -0.250826 6 6 0 -0.557357 1.284550 0.318311 7 1 0 1.050348 1.587557 -1.109447 8 1 0 2.170671 -0.406301 0.756940 9 1 0 0.835679 -2.376785 0.357888 10 1 0 -1.610904 -1.981440 0.218014 11 1 0 -1.486226 0.288349 -1.341390 12 1 0 -0.944344 2.259616 -0.026011 13 1 0 -2.498948 0.243318 0.103114 14 1 0 -0.591441 1.270811 1.414736 15 1 0 1.554738 1.745418 0.530148 16 1 0 2.022799 -0.526549 -1.011619 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6442550 4.5285083 2.5091749 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 146.1584621046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999485 0.003615 0.001692 -0.031846 Ang= 3.68 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) = -0.157773833158E-02 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 0.9999 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 -0.006150162 -0.000641177 0.010500742 2 6 -0.007582480 0.012814978 -0.006999973 3 6 0.001873305 -0.003412665 0.000470521 4 6 0.001123434 0.000212217 -0.006126918 5 6 -0.003528117 -0.001769291 -0.000001292 6 6 0.008903515 -0.001020506 0.002453197 7 1 0.006512113 0.003387972 -0.001269750 8 1 0.002435110 -0.005663357 -0.001587986 9 1 0.000266100 -0.000151765 0.001635101 10 1 0.000220373 -0.000086395 0.001733800 11 1 -0.002029710 0.002644015 0.008118746 12 1 -0.000377628 -0.001247139 -0.001619562 13 1 -0.000742257 -0.003906199 -0.001523732 14 1 -0.001280273 0.003086191 -0.004806565 15 1 -0.001037886 -0.001520164 -0.005078509 16 1 0.001394562 -0.002726718 0.004102181 ------------------------------------------------------------------- Cartesian Forces: Max 0.012814978 RMS 0.004248370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008338753 RMS 0.002028705 Search for a local minimum. Step number 52 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 50 52 51 DE= 1.20D-03 DEPred=-1.84D-03 R=-6.52D-01 Trust test=-6.52D-01 RLast= 8.29D-01 DXMaxT set to 4.77D-01 ITU= -1 0 0 1 0 0 1 1 -1 -1 1 1 1 1 1 1 1 0 0 1 ITU= 1 1 0 -1 1 1 1 0 -1 1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 1 0 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67816. Iteration 1 RMS(Cart)= 0.05855081 RMS(Int)= 0.00289268 Iteration 2 RMS(Cart)= 0.00310082 RMS(Int)= 0.00023822 Iteration 3 RMS(Cart)= 0.00000556 RMS(Int)= 0.00023816 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92049 -0.00318 -0.00361 0.00000 -0.00372 2.91677 R2 2.91362 -0.00318 -0.00192 0.00000 -0.00204 2.91158 R3 2.11216 -0.00457 -0.01654 0.00000 -0.01654 2.09561 R4 2.07727 0.00448 0.01372 0.00000 0.01372 2.09099 R5 2.84420 -0.00248 -0.00567 0.00000 -0.00566 2.83854 R6 2.08144 0.00524 0.00805 0.00000 0.00805 2.08949 R7 2.07077 0.00509 0.02412 0.00000 0.02412 2.09489 R8 2.52171 0.00098 0.00367 0.00000 0.00376 2.52547 R9 2.05921 -0.00003 -0.00287 0.00000 -0.00287 2.05634 R10 2.82142 0.00330 0.00987 0.00000 0.00995 2.83137 R11 2.05534 -0.00021 -0.00331 0.00000 -0.00331 2.05204 R12 2.91467 -0.00338 -0.00713 0.00000 -0.00705 2.90762 R13 2.07548 0.00834 0.01504 0.00000 0.01504 2.09052 R14 2.09658 -0.00273 -0.00461 0.00000 -0.00461 2.09197 R15 2.08648 -0.00019 -0.00061 0.00000 -0.00061 2.08586 R16 2.07311 0.00484 0.01715 0.00000 0.01715 2.09026 A1 2.02713 -0.00032 -0.02469 0.00000 -0.02423 2.00290 A2 1.94011 -0.00176 -0.03672 0.00000 -0.03678 1.90333 A3 1.89685 -0.00028 0.01109 0.00000 0.01115 1.90800 A4 1.89213 0.00104 0.01329 0.00000 0.01373 1.90586 A5 1.91150 -0.00046 -0.01568 0.00000 -0.01577 1.89573 A6 1.77986 0.00209 0.06132 0.00000 0.06125 1.84111 A7 2.00217 0.00230 0.00990 0.00000 0.01070 2.01287 A8 1.87940 0.00053 0.02419 0.00000 0.02481 1.90421 A9 1.91918 -0.00143 -0.01243 0.00000 -0.01259 1.90660 A10 1.86387 -0.00002 0.04753 0.00000 0.04798 1.91185 A11 1.90833 -0.00051 -0.03021 0.00000 -0.03048 1.87784 A12 1.88679 -0.00098 -0.04373 0.00000 -0.04398 1.84280 A13 2.16975 -0.00209 -0.01716 0.00000 -0.01667 2.15308 A14 1.99390 0.00082 0.00940 0.00000 0.00938 2.00328 A15 2.11908 0.00128 0.00767 0.00000 0.00765 2.12674 A16 2.12129 -0.00061 -0.00945 0.00000 -0.00898 2.11231 A17 2.13307 0.00024 0.00604 0.00000 0.00589 2.13896 A18 2.02782 0.00042 0.00407 0.00000 0.00390 2.03173 A19 1.95041 -0.00084 -0.03239 0.00000 -0.03200 1.91841 A20 1.88022 0.00061 0.02470 0.00000 0.02452 1.90473 A21 1.93993 0.00141 0.00079 0.00000 0.00123 1.94116 A22 1.87804 0.00176 0.03533 0.00000 0.03536 1.91340 A23 1.95740 -0.00254 -0.02377 0.00000 -0.02385 1.93355 A24 1.85233 -0.00022 -0.00102 0.00000 -0.00109 1.85123 A25 1.95235 0.00022 -0.00128 0.00000 -0.00066 1.95169 A26 1.92385 -0.00103 -0.00612 0.00000 -0.00629 1.91755 A27 1.87841 0.00214 0.02542 0.00000 0.02522 1.90363 A28 1.90073 -0.00012 0.01941 0.00000 0.01927 1.92000 A29 1.91952 -0.00034 -0.01619 0.00000 -0.01643 1.90309 A30 1.88793 -0.00088 -0.02224 0.00000 -0.02220 1.86574 D1 0.17682 0.00041 -0.07808 0.00000 -0.07814 0.09868 D2 -1.89523 -0.00134 -0.16585 0.00000 -0.16590 -2.06113 D3 2.33601 0.00031 -0.12032 0.00000 -0.12042 2.21559 D4 -1.99718 0.00076 -0.04841 0.00000 -0.04819 -2.04537 D5 2.21395 -0.00100 -0.13617 0.00000 -0.13595 2.07800 D6 0.16201 0.00065 -0.09065 0.00000 -0.09048 0.07153 D7 2.34070 -0.00067 -0.10768 0.00000 -0.10763 2.23307 D8 0.26865 -0.00243 -0.19545 0.00000 -0.19539 0.07326 D9 -1.78329 -0.00078 -0.14993 0.00000 -0.14992 -1.93321 D10 -0.71016 -0.00166 -0.01326 0.00000 -0.01324 -0.72339 D11 -2.82765 -0.00094 -0.03283 0.00000 -0.03293 -2.86059 D12 1.40022 -0.00055 -0.01733 0.00000 -0.01736 1.38286 D13 1.48826 -0.00341 -0.06913 0.00000 -0.06896 1.41930 D14 -0.62923 -0.00268 -0.08870 0.00000 -0.08866 -0.71789 D15 -2.68455 -0.00230 -0.07321 0.00000 -0.07308 -2.75763 D16 -2.86645 -0.00067 0.00193 0.00000 0.00204 -2.86441 D17 1.29924 0.00006 -0.01764 0.00000 -0.01765 1.28158 D18 -0.75608 0.00044 -0.00215 0.00000 -0.00208 -0.75816 D19 0.20981 -0.00093 0.10208 0.00000 0.10221 0.31202 D20 -2.89981 -0.00111 0.05604 0.00000 0.05596 -2.84385 D21 2.29056 0.00110 0.17741 0.00000 0.17724 2.46780 D22 -0.81906 0.00092 0.13137 0.00000 0.13099 -0.68807 D23 -1.95516 -0.00032 0.13462 0.00000 0.13479 -1.82037 D24 1.21840 -0.00050 0.08858 0.00000 0.08854 1.30695 D25 -0.01034 0.00161 -0.02976 0.00000 -0.03020 -0.04054 D26 -3.10199 0.00025 -0.05801 0.00000 -0.05843 3.12277 D27 3.09709 0.00179 0.01945 0.00000 0.01922 3.11631 D28 0.00545 0.00043 -0.00880 0.00000 -0.00902 -0.00357 D29 -0.55341 -0.00163 -0.05466 0.00000 -0.05513 -0.60853 D30 1.50600 0.00042 -0.01553 0.00000 -0.01562 1.49038 D31 -2.75478 0.00128 -0.00145 0.00000 -0.00161 -2.75639 D32 2.54110 -0.00035 -0.02802 0.00000 -0.02848 2.51262 D33 -1.68268 0.00170 0.01111 0.00000 0.01103 -1.67165 D34 0.33973 0.00256 0.02519 0.00000 0.02504 0.36476 D35 0.88659 0.00180 0.08219 0.00000 0.08242 0.96901 D36 3.01739 0.00056 0.08713 0.00000 0.08741 3.10481 D37 -1.19975 -0.00079 0.06199 0.00000 0.06220 -1.13755 D38 -1.17411 0.00044 0.04954 0.00000 0.04947 -1.12464 D39 0.95669 -0.00081 0.05447 0.00000 0.05446 1.01115 D40 3.02273 -0.00215 0.02934 0.00000 0.02925 3.05198 D41 3.07837 0.00104 0.04318 0.00000 0.04297 3.12134 D42 -1.07402 -0.00021 0.04811 0.00000 0.04797 -1.02606 D43 0.99202 -0.00155 0.02298 0.00000 0.02275 1.01477 Item Value Threshold Converged? Maximum Force 0.008339 0.000450 NO RMS Force 0.002029 0.000300 NO Maximum Displacement 0.222534 0.001800 NO RMS Displacement 0.058846 0.001200 NO Predicted change in Energy=-3.453003D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089468 -0.186123 -0.000121 2 6 0 0.448219 -0.299264 0.071114 3 6 0 1.198327 0.980717 -0.163977 4 6 0 0.635005 2.189430 -0.076239 5 6 0 -0.825918 2.340945 0.219795 6 6 0 -1.615322 1.194812 -0.436444 7 1 0 -1.517623 -0.443168 0.990021 8 1 0 0.788504 -1.065162 -0.650137 9 1 0 2.252802 0.854424 -0.401121 10 1 0 1.193934 3.107273 -0.232194 11 1 0 -0.978233 2.317531 1.315262 12 1 0 -2.687098 1.283726 -0.187962 13 1 0 -1.204005 3.323945 -0.121179 14 1 0 -1.531822 1.282426 -1.535921 15 1 0 -1.480785 -0.949941 -0.698553 16 1 0 0.740575 -0.680287 1.070247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543488 0.000000 3 C 2.573396 1.502093 0.000000 4 C 2.936469 2.500040 1.336419 0.000000 5 C 2.550273 2.935343 2.468819 1.498296 0.000000 6 C 1.540740 2.597706 2.834906 2.486561 1.538646 7 H 1.108950 2.174772 3.276514 3.563887 2.970352 8 H 2.173019 1.105710 2.142411 3.308366 3.868424 9 H 3.523395 2.193291 1.088166 2.122511 3.474737 10 H 4.014255 3.500369 2.127655 1.085892 2.207115 11 H 2.830351 3.229595 2.951717 2.134297 1.106253 12 H 2.179028 3.521816 3.897296 3.445164 2.178984 13 H 3.514021 3.986786 3.356150 2.161274 1.107023 14 H 2.170483 3.000811 3.070337 2.765587 2.168249 15 H 1.106506 2.176423 3.345273 3.836599 3.478814 16 H 2.176912 1.108566 2.119382 3.092062 3.507850 6 7 8 9 10 6 C 0.000000 7 H 2.174242 0.000000 8 H 3.306285 2.897450 0.000000 9 H 3.883233 4.223166 2.427136 0.000000 10 H 3.404578 4.631629 4.212869 2.495008 0.000000 11 H 2.175972 2.831640 4.292640 3.940335 2.781479 12 H 1.103791 2.395304 4.220271 4.963099 4.288321 13 H 2.191296 3.940084 4.849138 4.257513 2.410266 14 H 1.106119 3.059128 3.417556 3.974209 3.529805 15 H 2.164894 1.763365 2.272727 4.157388 4.881865 16 H 3.366952 2.272031 1.763561 2.609040 4.030819 11 12 13 14 15 11 H 0.000000 12 H 2.499731 0.000000 13 H 1.768391 2.523196 0.000000 14 H 3.083367 1.775291 2.505346 0.000000 15 H 3.870966 2.589433 4.321581 2.384796 0.000000 16 H 3.464281 4.146008 4.608119 3.975945 2.852333 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 0.964132 1.086634 -0.089340 2 6 0 1.437373 -0.382269 -0.116182 3 6 0 0.370084 -1.406157 0.146175 4 6 0 -0.937224 -1.146983 0.047231 5 6 0 -1.428628 0.227521 -0.290631 6 6 0 -0.503104 1.284136 0.337382 7 1 0 1.115496 1.534122 -1.092642 8 1 0 2.260000 -0.510772 0.611393 9 1 0 0.741161 -2.393570 0.413427 10 1 0 -1.697547 -1.901999 0.223358 11 1 0 -1.438864 0.348835 -1.390165 12 1 0 -0.841914 2.296845 0.058132 13 1 0 -2.474032 0.372659 0.043386 14 1 0 -0.571512 1.214620 1.439193 15 1 0 1.612043 1.667562 0.594099 16 1 0 1.879371 -0.605593 -1.107989 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6634030 4.5356892 2.5385104 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 146.2815058590 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.001214 0.000447 -0.010994 Ang= 1.27 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999779 -0.002396 -0.001259 0.020857 Ang= -2.41 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) = -0.312327149990E-02 A.U. after 10 cycles NFock= 9 Conv=0.25D-08 -V/T= 0.9999 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 -0.001515477 0.001898874 0.001676822 2 6 -0.001385072 0.002895230 -0.001685224 3 6 0.000023336 -0.001357983 0.000186765 4 6 0.000249184 -0.000109146 -0.001150189 5 6 -0.001178623 -0.000772454 -0.000712850 6 6 0.003099340 -0.001543417 0.001049132 7 1 0.000813779 0.001036215 -0.000676897 8 1 0.000723557 -0.000454448 -0.001297688 9 1 0.000200631 -0.000071836 0.000349931 10 1 0.000129563 0.000041909 0.000394157 11 1 -0.000457566 0.000525871 0.002135124 12 1 -0.000274199 -0.000233029 -0.000338263 13 1 -0.000096182 -0.001261198 -0.000535628 14 1 -0.000453070 0.000414098 -0.000637255 15 1 0.000268159 -0.000141571 0.000056474 16 1 -0.000147360 -0.000867117 0.001185589 ------------------------------------------------------------------- Cartesian Forces: Max 0.003099340 RMS 0.001079126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002986670 RMS 0.000612850 Search for a local minimum. Step number 53 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 49 52 51 53 ITU= 0 -1 0 0 1 0 0 1 1 -1 -1 1 1 1 1 1 1 1 0 0 ITU= 1 1 1 0 -1 1 1 1 0 -1 1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 1 0 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00512 0.00703 0.01514 0.01754 Eigenvalues --- 0.02673 0.02812 0.03359 0.03404 0.03919 Eigenvalues --- 0.04315 0.04869 0.06054 0.06854 0.07817 Eigenvalues --- 0.08096 0.09151 0.09833 0.10940 0.11421 Eigenvalues --- 0.11697 0.12867 0.14897 0.15593 0.17998 Eigenvalues --- 0.20026 0.22271 0.25381 0.25794 0.26180 Eigenvalues --- 0.27089 0.28302 0.30579 0.35251 0.46551 Eigenvalues --- 0.52096 0.55794 0.57040 0.63526 0.68648 Eigenvalues --- 0.75868 1.07886 RFO step: Lambda=-9.75830808D-04 EMin= 2.55492449D-06 Quartic linear search produced a step of -0.00113. Iteration 1 RMS(Cart)= 0.08898127 RMS(Int)= 0.00932544 Iteration 2 RMS(Cart)= 0.00960510 RMS(Int)= 0.00141600 Iteration 3 RMS(Cart)= 0.00007592 RMS(Int)= 0.00141429 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00141429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91677 -0.00095 0.00000 -0.00048 -0.00185 2.91492 R2 2.91158 -0.00299 0.00000 -0.00603 -0.00703 2.90455 R3 2.09561 -0.00116 -0.00001 -0.00516 -0.00517 2.09045 R4 2.09099 -0.00003 0.00001 0.00141 0.00141 2.09241 R5 2.83854 -0.00149 0.00000 0.00180 0.00153 2.84007 R6 2.08949 0.00138 0.00000 0.00639 0.00639 2.09588 R7 2.09489 0.00133 0.00001 -0.00117 -0.00116 2.09373 R8 2.52547 0.00000 0.00000 0.00181 0.00273 2.52820 R9 2.05634 0.00013 0.00000 0.00053 0.00053 2.05686 R10 2.83137 0.00083 0.00001 0.00044 0.00175 2.83312 R11 2.05204 0.00005 0.00000 0.00029 0.00029 2.05233 R12 2.90762 -0.00157 0.00000 0.00459 0.00514 2.91276 R13 2.09052 0.00217 0.00001 0.00006 0.00006 2.09058 R14 2.09197 -0.00092 0.00000 -0.00316 -0.00316 2.08881 R15 2.08586 0.00017 0.00000 0.00378 0.00378 2.08964 R16 2.09026 0.00063 0.00001 -0.00157 -0.00156 2.08870 A1 2.00290 0.00024 -0.00001 -0.01811 -0.02477 1.97814 A2 1.90333 0.00002 -0.00002 0.00921 0.01111 1.91444 A3 1.90800 -0.00042 0.00001 0.00130 0.00342 1.91143 A4 1.90586 -0.00014 0.00001 0.00398 0.00571 1.91157 A5 1.89573 0.00001 -0.00001 0.00690 0.00923 1.90496 A6 1.84111 0.00029 0.00003 -0.00205 -0.00307 1.83804 A7 2.01287 0.00064 0.00000 -0.00025 -0.00641 2.00645 A8 1.90421 0.00025 0.00001 0.00412 0.00614 1.91035 A9 1.90660 -0.00075 -0.00001 -0.00182 -0.00035 1.90625 A10 1.91185 -0.00055 0.00002 -0.00418 -0.00253 1.90932 A11 1.87784 0.00018 -0.00002 0.00553 0.00779 1.88563 A12 1.84280 0.00019 -0.00002 -0.00377 -0.00457 1.83823 A13 2.15308 -0.00081 -0.00001 0.01347 0.01022 2.16330 A14 2.00328 0.00033 0.00001 -0.00710 -0.00552 1.99776 A15 2.12674 0.00048 0.00000 -0.00619 -0.00461 2.12213 A16 2.11231 -0.00029 -0.00001 0.00767 0.00604 2.11835 A17 2.13896 0.00012 0.00000 -0.00433 -0.00352 2.13544 A18 2.03173 0.00018 0.00000 -0.00342 -0.00260 2.02912 A19 1.91841 -0.00003 -0.00002 -0.00296 -0.00411 1.91430 A20 1.90473 0.00013 0.00001 -0.00430 -0.00443 1.90031 A21 1.94116 0.00024 0.00000 0.00160 0.00242 1.94358 A22 1.91340 0.00028 0.00002 -0.00170 -0.00149 1.91190 A23 1.93355 -0.00068 -0.00001 0.00370 0.00410 1.93765 A24 1.85123 0.00008 0.00000 0.00370 0.00355 1.85479 A25 1.95169 0.00000 0.00000 -0.01868 -0.02269 1.92900 A26 1.91755 -0.00019 0.00000 0.00214 0.00376 1.92131 A27 1.90363 0.00032 0.00001 0.00720 0.00794 1.91157 A28 1.92000 0.00002 0.00001 0.00295 0.00425 1.92426 A29 1.90309 0.00009 -0.00001 0.00517 0.00624 1.90933 A30 1.86574 -0.00025 -0.00001 0.00226 0.00158 1.86732 D1 0.09868 0.00025 -0.00004 0.22441 0.22350 0.32218 D2 -2.06113 0.00030 -0.00009 0.22683 0.22666 -1.83447 D3 2.21559 0.00035 -0.00006 0.23007 0.22894 2.44452 D4 -2.04537 0.00024 -0.00003 0.22492 0.22513 -1.82024 D5 2.07800 0.00029 -0.00007 0.22735 0.22829 2.30629 D6 0.07153 0.00034 -0.00005 0.23059 0.23057 0.30210 D7 2.23307 0.00011 -0.00006 0.22163 0.22077 2.45384 D8 0.07326 0.00016 -0.00010 0.22406 0.22392 0.29718 D9 -1.93321 0.00021 -0.00008 0.22729 0.22620 -1.70701 D10 -0.72339 -0.00051 -0.00001 -0.16925 -0.16855 -0.89194 D11 -2.86059 -0.00040 -0.00002 -0.16176 -0.16123 -3.02182 D12 1.38286 -0.00018 -0.00001 -0.16988 -0.16999 1.21286 D13 1.41930 -0.00041 -0.00004 -0.16698 -0.16724 1.25207 D14 -0.71789 -0.00031 -0.00005 -0.15949 -0.15991 -0.87781 D15 -2.75763 -0.00009 -0.00004 -0.16761 -0.16868 -2.92631 D16 -2.86441 -0.00013 0.00000 -0.16360 -0.16279 -3.02720 D17 1.28158 -0.00002 -0.00001 -0.15611 -0.15547 1.12612 D18 -0.75816 0.00020 0.00000 -0.16423 -0.16423 -0.92239 D19 0.31202 -0.00037 0.00005 -0.15434 -0.15472 0.15729 D20 -2.84385 -0.00033 0.00003 -0.14002 -0.14006 -2.98391 D21 2.46780 0.00000 0.00010 -0.15240 -0.15330 2.31450 D22 -0.68807 0.00004 0.00007 -0.13807 -0.13864 -0.82671 D23 -1.82037 0.00003 0.00007 -0.15602 -0.15583 -1.97620 D24 1.30695 0.00008 0.00005 -0.14169 -0.14117 1.16578 D25 -0.04054 0.00038 -0.00002 0.00930 0.00955 -0.03099 D26 3.12277 0.00019 -0.00003 0.01391 0.01415 3.13691 D27 3.11631 0.00033 0.00001 -0.00602 -0.00612 3.11019 D28 -0.00357 0.00014 0.00000 -0.00142 -0.00153 -0.00510 D29 -0.60853 -0.00018 -0.00003 0.05515 0.05543 -0.55310 D30 1.49038 0.00023 -0.00001 0.04857 0.04839 1.53876 D31 -2.75639 0.00054 0.00000 0.05141 0.05144 -2.70496 D32 2.51262 -0.00001 -0.00001 0.05079 0.05109 2.56371 D33 -1.67165 0.00040 0.00001 0.04422 0.04404 -1.62761 D34 0.36476 0.00072 0.00001 0.04705 0.04709 0.41185 D35 0.96901 0.00036 0.00004 0.02783 0.02667 0.99568 D36 3.10481 0.00013 0.00005 0.01985 0.01901 3.12382 D37 -1.13755 -0.00010 0.00003 0.02728 0.02708 -1.11047 D38 -1.12464 0.00004 0.00003 0.03602 0.03555 -1.08909 D39 1.01115 -0.00019 0.00003 0.02804 0.02790 1.03905 D40 3.05198 -0.00042 0.00002 0.03547 0.03597 3.08795 D41 3.12134 0.00018 0.00002 0.03034 0.02968 -3.13217 D42 -1.02606 -0.00005 0.00003 0.02236 0.02203 -1.00402 D43 1.01477 -0.00028 0.00001 0.02979 0.03010 1.04487 Item Value Threshold Converged? Maximum Force 0.002987 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.358115 0.001800 NO RMS Displacement 0.094829 0.001200 NO Predicted change in Energy=-9.095728D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.090174 -0.169321 0.067764 2 6 0 0.444815 -0.309736 0.009270 3 6 0 1.195233 0.984835 -0.130985 4 6 0 0.627777 2.192127 -0.029387 5 6 0 -0.845844 2.345075 0.200217 6 6 0 -1.599226 1.178278 -0.468222 7 1 0 -1.437748 -0.308277 1.108724 8 1 0 0.722236 -0.988310 -0.822993 9 1 0 2.259806 0.869838 -0.326369 10 1 0 1.196249 3.111896 -0.131147 11 1 0 -1.041284 2.336378 1.289069 12 1 0 -2.686378 1.271954 -0.289059 13 1 0 -1.212403 3.319008 -0.172467 14 1 0 -1.447245 1.221930 -1.562145 15 1 0 -1.558955 -0.990018 -0.509046 16 1 0 0.800232 -0.814372 0.929369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542508 0.000000 3 C 2.568008 1.502902 0.000000 4 C 2.921854 2.508842 1.337866 0.000000 5 C 2.529709 2.958088 2.475065 1.499222 0.000000 6 C 1.537022 2.572992 2.821374 2.485962 1.541367 7 H 1.106216 2.180102 3.184589 3.437108 2.866359 8 H 2.179225 1.109092 2.143805 3.279316 3.823256 9 H 3.529527 2.190489 1.088446 2.121360 3.478315 10 H 4.004208 3.505986 2.127062 1.086044 2.206345 11 H 2.787920 3.293675 2.974093 2.131876 1.106287 12 H 2.180014 3.520669 3.895424 3.449314 2.185989 13 H 3.498726 3.993392 3.353625 2.162543 1.105352 14 H 2.172483 2.897453 3.014485 2.756147 2.174640 15 H 1.107253 2.178653 3.410062 3.890747 3.483451 16 H 2.175337 1.107953 2.125446 3.160379 3.636391 6 7 8 9 10 6 C 0.000000 7 H 2.173173 0.000000 8 H 3.195175 2.976492 0.000000 9 H 3.873937 4.137554 2.462411 0.000000 10 H 3.415726 4.491415 4.185096 2.489195 0.000000 11 H 2.177285 2.680281 4.315594 3.956965 2.761339 12 H 1.105791 2.451531 4.124623 4.962642 4.299432 13 H 2.195411 3.853495 4.766444 4.251865 2.417894 14 H 1.105292 3.078176 3.184046 3.923434 3.550745 15 H 2.169054 1.759728 2.302693 4.251513 4.955770 16 H 3.417794 2.301490 1.762699 2.558084 4.086209 11 12 13 14 15 11 H 0.000000 12 H 2.515914 0.000000 13 H 1.769444 2.525198 0.000000 14 H 3.088077 1.777273 2.526676 0.000000 15 H 3.816557 2.536926 4.336022 2.452388 0.000000 16 H 3.667123 4.241907 4.727534 3.924961 2.768691 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 0.926077 1.097102 -0.164618 2 6 0 1.453950 -0.348237 -0.056577 3 6 0 0.394236 -1.398734 0.122798 4 6 0 -0.918150 -1.162007 0.015616 5 6 0 -1.442829 0.214847 -0.261248 6 6 0 -0.505702 1.263916 0.368879 7 1 0 0.969469 1.431967 -1.218039 8 1 0 2.182624 -0.414034 0.776964 9 1 0 0.777692 -2.391218 0.352255 10 1 0 -1.662035 -1.942415 0.146344 11 1 0 -1.486628 0.367798 -1.356035 12 1 0 -0.874276 2.284225 0.154646 13 1 0 -2.477289 0.333597 0.109691 14 1 0 -0.506787 1.144217 1.467670 15 1 0 1.601065 1.779657 0.387215 16 1 0 2.030674 -0.595120 -0.969812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6885222 4.5337900 2.5466863 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 146.3669294703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.000669 -0.002656 -0.009138 Ang= 1.09 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) = -0.410464864069E-02 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 0.9998 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 -0.000505542 -0.000034572 -0.000781369 2 6 -0.000967118 0.001973829 -0.001262445 3 6 -0.000567903 -0.000289085 0.000112185 4 6 0.000555289 -0.001669369 -0.001765183 5 6 -0.000843566 -0.002308779 -0.001494314 6 6 0.001061608 0.000748250 0.002725473 7 1 0.000770668 0.001013534 0.000451016 8 1 0.000017797 0.001072095 -0.000670853 9 1 0.000341203 -0.000069750 0.000629989 10 1 0.000153918 0.000052965 0.000689301 11 1 -0.000905400 0.000963564 0.002058778 12 1 0.000891977 -0.000053418 -0.000454235 13 1 -0.000126735 -0.000901117 -0.000788144 14 1 -0.000474800 0.000369843 -0.000691614 15 1 0.000564514 0.000100015 0.000094567 16 1 0.000034089 -0.000968005 0.001146851 ------------------------------------------------------------------- Cartesian Forces: Max 0.002725473 RMS 0.000996126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002815178 RMS 0.000616014 Search for a local minimum. Step number 54 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 53 54 DE= -9.81D-04 DEPred=-9.10D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 9.26D-01 DXNew= 8.0304D-01 2.7787D+00 Trust test= 1.08D+00 RLast= 9.26D-01 DXMaxT set to 8.03D-01 ITU= 1 0 -1 0 0 1 0 0 1 1 -1 -1 1 1 1 1 1 1 1 0 ITU= 0 1 1 1 0 -1 1 1 1 0 -1 1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 1 0 0 0 0 1 0 0 0 0 1 0 Eigenvalues --- 0.00004 0.00048 0.00780 0.01505 0.01696 Eigenvalues --- 0.02296 0.02776 0.03209 0.03577 0.03812 Eigenvalues --- 0.04470 0.05036 0.06075 0.06812 0.07559 Eigenvalues --- 0.08093 0.09028 0.09744 0.10718 0.11037 Eigenvalues --- 0.11643 0.12258 0.14234 0.15161 0.15317 Eigenvalues --- 0.18871 0.22470 0.25302 0.25834 0.26155 Eigenvalues --- 0.27218 0.28812 0.30384 0.34771 0.45314 Eigenvalues --- 0.52165 0.53899 0.56268 0.64345 0.68548 Eigenvalues --- 0.74569 1.06658 Eigenvalue 1 is 4.14D-05 Eigenvector: D5 D6 D8 D2 D9 1 0.25250 0.25109 0.24849 0.24787 0.24708 D3 D4 D7 D1 D21 1 0.24646 0.24439 0.24037 0.23976 -0.17638 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 RFO step: Lambda=-2.90984817D-04. DidBck=F Rises=F RFO-DIIS coefs: 4.91176 -3.91176 Maximum step size ( 0.803) exceeded in Quadratic search. -- Step size scaled by 0.473 Iteration 1 RMS(Cart)= 0.13572022 RMS(Int)= 0.51250546 Iteration 2 RMS(Cart)= 0.13057495 RMS(Int)= 0.40069750 Iteration 3 RMS(Cart)= 0.13136283 RMS(Int)= 0.29583823 Iteration 4 RMS(Cart)= 0.12526445 RMS(Int)= 0.20255250 Iteration 5 RMS(Cart)= 0.10499736 RMS(Int)= 0.12951300 Iteration 6 RMS(Cart)= 0.07691302 RMS(Int)= 0.08800221 Iteration 7 RMS(Cart)= 0.03855747 RMS(Int)= 0.08053777 Iteration 8 RMS(Cart)= 0.00321115 RMS(Int)= 0.08034428 Iteration 9 RMS(Cart)= 0.00087665 RMS(Int)= 0.08030643 Iteration 10 RMS(Cart)= 0.00034831 RMS(Int)= 0.08029745 Iteration 11 RMS(Cart)= 0.00014752 RMS(Int)= 0.08029530 Iteration 12 RMS(Cart)= 0.00006341 RMS(Int)= 0.08029478 Iteration 13 RMS(Cart)= 0.00002725 RMS(Int)= 0.08029465 Iteration 14 RMS(Cart)= 0.00001168 RMS(Int)= 0.08029462 Iteration 15 RMS(Cart)= 0.00000500 RMS(Int)= 0.08029461 Iteration 16 RMS(Cart)= 0.00000214 RMS(Int)= 0.08029461 Iteration 17 RMS(Cart)= 0.00000091 RMS(Int)= 0.08029461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91492 -0.00113 -0.00343 -0.02762 -0.10338 2.81154 R2 2.90455 -0.00152 -0.01300 -0.15757 -0.20341 2.70114 R3 2.09045 0.00005 -0.00956 -0.10209 -0.11164 1.97880 R4 2.09241 -0.00036 0.00261 0.02082 0.02343 2.11584 R5 2.84007 -0.00168 0.00283 -0.02448 -0.04920 2.79088 R6 2.09588 -0.00015 0.01182 0.12555 0.13737 2.23325 R7 2.09373 0.00140 -0.00214 0.09398 0.09184 2.18557 R8 2.52820 -0.00133 0.00506 0.04092 0.10415 2.63235 R9 2.05686 0.00023 0.00098 -0.00796 -0.00698 2.04988 R10 2.83312 0.00080 0.00324 0.01007 0.08946 2.92258 R11 2.05233 0.00006 0.00053 0.00003 0.00056 2.05289 R12 2.91276 -0.00282 0.00951 0.02882 0.03606 2.94882 R13 2.09058 0.00218 0.00012 0.13926 0.13938 2.22996 R14 2.08881 -0.00049 -0.00584 -0.10474 -0.11058 1.97823 R15 2.08964 -0.00096 0.00699 0.05723 0.06422 2.15386 R16 2.08870 0.00063 -0.00289 -0.00276 -0.00565 2.08305 A1 1.97814 0.00009 -0.04582 -0.14370 -0.50368 1.47445 A2 1.91444 -0.00033 0.02054 0.04353 0.10406 2.01850 A3 1.91143 -0.00023 0.00634 -0.05383 0.11440 2.02582 A4 1.91157 -0.00002 0.01057 0.06142 0.12601 2.03758 A5 1.90496 0.00009 0.01706 0.04972 0.17495 2.07991 A6 1.83804 0.00043 -0.00567 0.05777 -0.01295 1.82509 A7 2.00645 0.00065 -0.01186 0.03077 -0.29790 1.70856 A8 1.91035 0.00021 0.01136 0.10129 0.16125 2.07160 A9 1.90625 -0.00073 -0.00065 -0.10661 0.03431 1.94056 A10 1.90932 -0.00071 -0.00468 0.01982 0.09772 2.00704 A11 1.88563 0.00017 0.01440 0.00773 0.14555 2.03117 A12 1.83823 0.00039 -0.00845 -0.06388 -0.11469 1.72355 A13 2.16330 -0.00076 0.01890 -0.03636 -0.19782 1.96548 A14 1.99776 0.00033 -0.01021 0.03209 0.10981 2.10757 A15 2.12213 0.00043 -0.00853 0.00426 0.08755 2.20968 A16 2.11835 0.00010 0.01117 0.05234 -0.02488 2.09347 A17 2.13544 -0.00007 -0.00651 -0.02387 0.01187 2.14730 A18 2.02912 -0.00003 -0.00482 -0.02673 0.00966 2.03878 A19 1.91430 0.00011 -0.00761 0.07692 -0.07663 1.83767 A20 1.90031 0.00013 -0.00819 0.03466 0.04823 1.94854 A21 1.94358 0.00027 0.00448 -0.06406 -0.00570 1.93788 A22 1.91190 0.00030 -0.00276 0.08292 0.13978 2.05168 A23 1.93765 -0.00077 0.00759 -0.15462 -0.13117 1.80648 A24 1.85479 -0.00002 0.00658 0.02817 0.02200 1.87679 A25 1.92900 -0.00009 -0.04198 -0.05748 -0.21019 1.71881 A26 1.92131 0.00029 0.00696 -0.02480 0.03057 1.95188 A27 1.91157 0.00005 0.01470 0.16512 0.19685 2.10842 A28 1.92426 -0.00003 0.00786 -0.00621 0.09284 2.01710 A29 1.90933 0.00004 0.01154 0.01708 0.01666 1.92599 A30 1.86732 -0.00026 0.00292 -0.09225 -0.11015 1.75717 D1 0.32218 0.00005 0.41344 1.10181 1.38195 1.70414 D2 -1.83447 0.00036 0.41928 0.97268 1.37079 -0.46368 D3 2.44452 0.00018 0.42349 1.05216 1.39466 -2.44400 D4 -1.82024 0.00027 0.41645 1.09086 1.48106 -0.33918 D5 2.30629 0.00057 0.42229 0.96173 1.46990 -2.50700 D6 0.30210 0.00039 0.42650 1.04121 1.49376 1.79586 D7 2.45384 0.00006 0.40837 1.02739 1.34222 -2.48713 D8 0.29718 0.00036 0.41421 0.89826 1.33106 1.62824 D9 -1.70701 0.00019 0.41843 0.97774 1.35493 -0.35208 D10 -0.89194 0.00003 -0.31179 -0.65743 -0.80939 -1.70134 D11 -3.02182 -0.00006 -0.29824 -0.59473 -0.80877 2.45260 D12 1.21286 0.00006 -0.31445 -0.56619 -0.82181 0.39105 D13 1.25207 -0.00035 -0.30936 -0.65613 -0.92889 0.32318 D14 -0.87781 -0.00045 -0.29581 -0.59343 -0.92826 -1.80607 D15 -2.92631 -0.00033 -0.31202 -0.56490 -0.94131 2.41557 D16 -3.02720 0.00020 -0.30113 -0.52621 -0.71363 2.54236 D17 1.12612 0.00011 -0.28758 -0.46351 -0.71300 0.41312 D18 -0.92239 0.00022 -0.30379 -0.43498 -0.72605 -1.64843 D19 0.15729 -0.00047 -0.28621 -0.82658 -0.99633 -0.83904 D20 -2.98391 -0.00045 -0.25908 -0.79331 -0.96632 2.33296 D21 2.31450 -0.00028 -0.28358 -0.65426 -0.93993 1.37456 D22 -0.82671 -0.00027 -0.25646 -0.62099 -0.90992 -1.73663 D23 -1.97620 -0.00010 -0.28826 -0.71523 -0.92973 -2.90593 D24 1.16578 -0.00008 -0.26113 -0.68196 -0.89972 0.26606 D25 -0.03099 0.00041 0.01767 -0.01042 0.04276 0.01177 D26 3.13691 0.00007 0.02617 -0.09182 -0.07793 3.05898 D27 3.11019 0.00039 -0.01132 -0.04597 0.01063 3.12082 D28 -0.00510 0.00005 -0.00283 -0.12736 -0.11006 -0.11516 D29 -0.55310 -0.00026 0.10254 0.50351 0.55626 0.00316 D30 1.53876 0.00025 0.08950 0.67187 0.70955 2.24831 D31 -2.70496 0.00047 0.09515 0.69022 0.76424 -1.94072 D32 2.56371 0.00007 0.09450 0.58014 0.66968 -3.04979 D33 -1.62761 0.00058 0.08147 0.74849 0.82297 -0.80464 D34 0.41185 0.00079 0.08711 0.76685 0.87767 1.28952 D35 0.99568 -0.00015 0.04933 -0.12802 -0.13992 0.85576 D36 3.12382 0.00013 0.03517 -0.20183 -0.18721 2.93661 D37 -1.11047 -0.00018 0.05009 -0.30756 -0.25752 -1.36799 D38 -1.08909 -0.00057 0.06577 -0.26804 -0.23722 -1.32631 D39 1.03905 -0.00028 0.05161 -0.34184 -0.28452 0.75454 D40 3.08795 -0.00060 0.06653 -0.44758 -0.35483 2.73312 D41 -3.13217 -0.00027 0.05491 -0.26139 -0.25960 2.89142 D42 -1.00402 0.00002 0.04075 -0.33520 -0.30689 -1.31092 D43 1.04487 -0.00030 0.05567 -0.44093 -0.37720 0.66767 Item Value Threshold Converged? Maximum Force 0.002815 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 2.539210 0.001800 NO RMS Displacement 0.678791 0.001200 NO Predicted change in Energy=-1.163820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.891539 0.077454 0.504749 2 6 0 0.238275 -0.145306 -0.437295 3 6 0 1.170147 0.853660 0.123797 4 6 0 0.565845 2.090936 0.334420 5 6 0 -0.931157 2.286140 -0.001346 6 6 0 -1.416433 0.903260 -0.537202 7 1 0 -0.644681 0.553517 1.404149 8 1 0 0.037807 -0.044819 -1.597609 9 1 0 2.210147 0.602840 0.303165 10 1 0 1.074228 2.924986 0.809864 11 1 0 -1.522263 2.758653 0.904099 12 1 0 -2.545098 0.785413 -0.643569 13 1 0 -1.051885 2.922892 -0.823438 14 1 0 -1.097057 0.763843 -1.582970 15 1 0 -1.459936 -0.835568 0.816102 16 1 0 0.590693 -1.246618 -0.414323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487801 0.000000 3 C 2.235659 1.476868 0.000000 4 C 2.491404 2.388226 1.392981 0.000000 5 C 2.266274 2.733049 2.546201 1.546564 0.000000 6 C 1.429381 1.961512 2.670164 2.469763 1.560447 7 H 1.047137 2.158444 2.241202 2.230101 2.249326 8 H 2.301857 1.181784 2.247820 2.927971 2.986691 9 H 3.152321 2.235237 1.084751 2.217912 3.576873 10 H 3.473582 3.417735 2.184097 1.086341 2.255605 11 H 2.783186 3.651275 3.389239 2.265077 1.180044 12 H 2.134033 2.942100 3.794279 3.512666 2.295526 13 H 3.144250 3.350739 3.180629 2.156348 1.046835 14 H 2.207247 1.980463 2.839249 2.864054 2.201465 15 H 1.119653 2.220673 3.201579 3.591689 3.269998 16 H 2.189719 1.156553 2.244216 3.420600 3.868715 6 7 8 9 10 6 C 0.000000 7 H 2.118198 0.000000 8 H 2.034240 3.135977 0.000000 9 H 3.734776 3.060170 2.958288 0.000000 10 H 3.479275 2.988592 3.961040 2.634277 0.000000 11 H 2.351815 2.425454 4.068393 4.351958 2.603519 12 H 1.139775 2.803304 2.875913 4.852009 4.448568 13 H 2.072134 3.277483 3.254854 4.158452 2.681051 14 H 1.102302 3.028492 1.393580 3.810647 3.887244 15 H 2.203825 1.714642 2.948647 3.975127 4.534731 16 H 2.943744 2.841386 1.774871 2.560843 4.374325 11 12 13 14 15 11 H 0.000000 12 H 2.708347 0.000000 13 H 1.797947 2.613591 0.000000 14 H 3.216454 1.726199 2.289196 0.000000 15 H 3.595838 2.436348 4.120754 2.906087 0.000000 16 H 4.716462 3.743646 4.500027 2.873358 2.426517 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 0.490358 0.852840 -0.734430 2 6 0 1.261231 0.142852 0.321611 3 6 0 0.768298 -1.222427 0.049270 4 6 0 -0.618425 -1.277221 -0.070703 5 6 0 -1.456919 0.015006 0.066910 6 6 0 -0.420481 1.152485 0.325624 7 1 0 0.127553 0.252457 -1.511867 8 1 0 1.149360 0.499787 1.442636 9 1 0 1.456221 -2.059061 -0.009812 10 1 0 -1.153840 -2.181990 -0.344311 11 1 0 -2.200546 0.149885 -0.839363 12 1 0 -0.826306 2.214751 0.248266 13 1 0 -2.028112 0.000618 0.944061 14 1 0 -0.088378 1.136738 1.376590 15 1 0 1.021537 1.692181 -1.251131 16 1 0 2.398135 0.313421 0.195240 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0645237 4.9777630 3.0877375 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 150.5542697168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992121 0.058608 -0.047869 -0.099851 Ang= 14.39 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) = 0.121766033419 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 1.0057 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 -0.027793408 -0.098224926 0.012764134 2 6 0.098078477 -0.096456729 -0.010327870 3 6 0.002999098 0.067201551 -0.009843398 4 6 0.019207073 -0.024130737 -0.003099388 5 6 0.009253027 0.007830520 0.015044956 6 6 -0.131216089 0.093476758 -0.008991112 7 1 0.000135634 0.003230226 0.037777093 8 1 0.017000875 -0.007262688 0.025451043 9 1 -0.005240003 0.004287533 0.001265023 10 1 -0.001937175 -0.002843012 -0.004933219 11 1 0.017872363 -0.021303244 -0.027313870 12 1 0.009956376 0.010841794 0.003381519 13 1 0.000033250 0.029772720 -0.017001426 14 1 -0.010976664 0.007279417 -0.011393571 15 1 0.001623989 0.004555824 -0.005268232 16 1 0.001003175 0.021744994 0.002488319 ------------------------------------------------------------------- Cartesian Forces: Max 0.131216089 RMS 0.037603740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.123188620 RMS 0.025878498 Search for a local minimum. Step number 55 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 55 54 DE= 1.26D-01 DEPred=-1.16D-03 R=-1.08D+02 Trust test=-1.08D+02 RLast= 5.83D+00 DXMaxT set to 4.02D-01 ITU= -1 1 0 -1 0 0 1 0 0 1 1 -1 -1 1 1 1 1 1 1 1 ITU= 0 0 1 1 1 0 -1 1 1 1 0 -1 1 0 0 0 -1 0 -1 0 ITU= -1 0 0 1 0 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73683. Iteration 1 RMS(Cart)= 0.17962327 RMS(Int)= 0.33177963 Iteration 2 RMS(Cart)= 0.14212717 RMS(Int)= 0.22080181 Iteration 3 RMS(Cart)= 0.11917177 RMS(Int)= 0.12209348 Iteration 4 RMS(Cart)= 0.08384476 RMS(Int)= 0.04412559 Iteration 5 RMS(Cart)= 0.03861841 RMS(Int)= 0.01471082 Iteration 6 RMS(Cart)= 0.00138548 RMS(Int)= 0.01464960 Iteration 7 RMS(Cart)= 0.00000645 RMS(Int)= 0.01464960 Iteration 8 RMS(Cart)= 0.00000011 RMS(Int)= 0.01464960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81154 0.09261 0.07617 0.00000 0.09023 2.90177 R2 2.70114 0.12319 0.14988 0.00000 0.15622 2.85735 R3 1.97880 0.03395 0.08226 0.00000 0.08226 2.06106 R4 2.11584 -0.00600 -0.01727 0.00000 -0.01727 2.09857 R5 2.79088 0.02670 0.03625 0.00000 0.03814 2.82902 R6 2.23325 -0.02849 -0.10122 0.00000 -0.10122 2.13203 R7 2.18557 -0.02035 -0.06767 0.00000 -0.06767 2.11790 R8 2.63235 -0.01196 -0.07674 0.00000 -0.08761 2.54474 R9 2.04988 -0.00581 0.00514 0.00000 0.00514 2.05503 R10 2.92258 0.02391 -0.06592 0.00000 -0.07949 2.84309 R11 2.05289 -0.00525 -0.00041 0.00000 -0.00041 2.05247 R12 2.94882 0.00936 -0.02657 0.00000 -0.02588 2.92294 R13 2.22996 -0.03844 -0.10270 0.00000 -0.10270 2.12726 R14 1.97823 0.03146 0.08148 0.00000 0.08148 2.05971 R15 2.15386 -0.01130 -0.04732 0.00000 -0.04732 2.10654 R16 2.08305 0.00671 0.00416 0.00000 0.00416 2.08721 A1 1.47445 0.06395 0.37113 0.00000 0.43576 1.91021 A2 2.01850 -0.03728 -0.07667 0.00000 -0.08924 1.92926 A3 2.02582 -0.00217 -0.08429 0.00000 -0.11389 1.91194 A4 2.03758 -0.03658 -0.09285 0.00000 -0.11236 1.92522 A5 2.07991 0.00121 -0.12891 0.00000 -0.14491 1.93500 A6 1.82509 0.01156 0.00955 0.00000 0.02661 1.85170 A7 1.70856 -0.00040 0.21950 0.00000 0.28195 1.99051 A8 2.07160 0.00076 -0.11881 0.00000 -0.13339 1.93820 A9 1.94056 0.01159 -0.02528 0.00000 -0.04969 1.89086 A10 2.00704 -0.02534 -0.07201 0.00000 -0.09682 1.91022 A11 2.03117 0.01854 -0.10724 0.00000 -0.12381 1.90736 A12 1.72355 -0.00252 0.08450 0.00000 0.09491 1.81846 A13 1.96548 0.01625 0.14576 0.00000 0.18103 2.14651 A14 2.10757 -0.00481 -0.08092 0.00000 -0.09844 2.00913 A15 2.20968 -0.01123 -0.06451 0.00000 -0.08219 2.12749 A16 2.09347 0.04134 0.01833 0.00000 0.03784 2.13131 A17 2.14730 -0.02125 -0.00874 0.00000 -0.01792 2.12939 A18 2.03878 -0.02123 -0.00712 0.00000 -0.01629 2.02249 A19 1.83767 0.01815 0.05646 0.00000 0.07983 1.91750 A20 1.94854 -0.01889 -0.03554 0.00000 -0.03837 1.91017 A21 1.93788 0.00633 0.00420 0.00000 -0.00431 1.93358 A22 2.05168 -0.00284 -0.10299 0.00000 -0.11056 1.94112 A23 1.80648 -0.00253 0.09665 0.00000 0.09190 1.89838 A24 1.87679 0.00166 -0.01621 0.00000 -0.01417 1.86262 A25 1.71881 -0.00116 0.15487 0.00000 0.18108 1.89990 A26 1.95188 0.01350 -0.02253 0.00000 -0.03489 1.91699 A27 2.10842 -0.00257 -0.14505 0.00000 -0.14875 1.95968 A28 2.01710 0.01499 -0.06841 0.00000 -0.08360 1.93349 A29 1.92599 -0.02078 -0.01228 0.00000 -0.01610 1.90989 A30 1.75717 -0.00273 0.08116 0.00000 0.08665 1.84382 D1 1.70414 -0.05301 -1.01827 0.00000 -1.01658 0.68755 D2 -0.46368 -0.02116 -1.01005 0.00000 -1.01685 -1.48053 D3 -2.44400 -0.02720 -1.02763 0.00000 -1.02354 2.81564 D4 -0.33918 -0.03835 -1.09129 0.00000 -1.09714 -1.43632 D5 -2.50700 -0.00650 -1.08307 0.00000 -1.09741 2.67878 D6 1.79586 -0.01254 -1.10066 0.00000 -1.10409 0.69177 D7 -2.48713 -0.01948 -0.98899 0.00000 -0.98357 2.81249 D8 1.62824 0.01237 -0.98077 0.00000 -0.98384 0.64440 D9 -0.35208 0.00633 -0.99836 0.00000 -0.99052 -1.34261 D10 -1.70134 0.04966 0.59639 0.00000 0.57792 -1.12342 D11 2.45260 0.02720 0.59593 0.00000 0.58746 3.04007 D12 0.39105 0.02099 0.60554 0.00000 0.60293 0.99399 D13 0.32318 0.03538 0.68444 0.00000 0.67971 1.00289 D14 -1.80607 0.01292 0.68398 0.00000 0.68925 -1.11682 D15 2.41557 0.00671 0.69359 0.00000 0.70472 3.12029 D16 2.54236 0.01509 0.52582 0.00000 0.50641 3.04877 D17 0.41312 -0.00737 0.52536 0.00000 0.51595 0.92907 D18 -1.64843 -0.01358 0.53497 0.00000 0.53142 -1.11701 D19 -0.83904 0.02428 0.73413 0.00000 0.72438 -0.11466 D20 2.33296 0.01749 0.71202 0.00000 0.70493 3.03788 D21 1.37456 0.01170 0.69257 0.00000 0.69380 2.06837 D22 -1.73663 0.00491 0.67046 0.00000 0.67435 -1.06228 D23 -2.90593 0.00279 0.68506 0.00000 0.67230 -2.23364 D24 0.26606 -0.00400 0.66294 0.00000 0.65284 0.91890 D25 0.01177 0.01013 -0.03151 0.00000 -0.03756 -0.02579 D26 3.05898 -0.00572 0.05742 0.00000 0.05678 3.11576 D27 3.12082 0.01758 -0.00783 0.00000 -0.01669 3.10413 D28 -0.11516 0.00173 0.08110 0.00000 0.07764 -0.03751 D29 0.00316 -0.01483 -0.40987 0.00000 -0.40731 -0.40415 D30 2.24831 -0.01784 -0.52282 0.00000 -0.51640 1.73191 D31 -1.94072 -0.02414 -0.56312 0.00000 -0.56138 -2.50209 D32 -3.04979 0.00033 -0.49345 0.00000 -0.49591 2.73748 D33 -0.80464 -0.00268 -0.60639 0.00000 -0.60500 -1.40964 D34 1.28952 -0.00898 -0.64669 0.00000 -0.64998 0.63954 D35 0.85576 -0.03027 0.10310 0.00000 0.11589 0.97165 D36 2.93661 -0.00834 0.13794 0.00000 0.14464 3.08125 D37 -1.36799 -0.01680 0.18975 0.00000 0.19209 -1.17590 D38 -1.32631 -0.01825 0.17479 0.00000 0.18035 -1.14596 D39 0.75454 0.00368 0.20964 0.00000 0.20911 0.96364 D40 2.73312 -0.00479 0.26145 0.00000 0.25655 2.98967 D41 2.89142 -0.01693 0.19128 0.00000 0.19939 3.09081 D42 -1.31092 0.00500 0.22613 0.00000 0.22815 -1.08277 D43 0.66767 -0.00346 0.27794 0.00000 0.27559 0.94326 Item Value Threshold Converged? Maximum Force 0.123189 0.000450 NO RMS Force 0.025878 0.000300 NO Maximum Displacement 2.058263 0.001800 NO RMS Displacement 0.524051 0.001200 NO Predicted change in Energy=-1.239371D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.079218 -0.130145 0.180040 2 6 0 0.422164 -0.306126 -0.089770 3 6 0 1.201665 0.971564 -0.057423 4 6 0 0.621821 2.181396 0.058613 5 6 0 -0.871472 2.348789 0.133244 6 6 0 -1.570055 1.125259 -0.505035 7 1 0 -1.271550 -0.076130 1.252256 8 1 0 0.598511 -0.828920 -1.073881 9 1 0 2.279495 0.857030 -0.145525 10 1 0 1.204365 3.096947 0.104130 11 1 0 -1.180636 2.479840 1.207692 12 1 0 -2.677267 1.203925 -0.402443 13 1 0 -1.186798 3.248106 -0.395714 14 1 0 -1.371653 1.114321 -1.591520 15 1 0 -1.629705 -1.022075 -0.186935 16 1 0 0.837425 -1.012497 0.674863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535550 0.000000 3 C 2.544126 1.497050 0.000000 4 C 2.872542 2.499930 1.346617 0.000000 5 C 2.488064 2.961723 2.496198 1.504499 0.000000 6 C 1.512047 2.488019 2.811834 2.497488 1.546753 7 H 1.090669 2.173154 2.988263 3.179003 2.700460 8 H 2.208026 1.128222 2.153769 3.216378 3.703490 9 H 3.515887 2.192195 1.087473 2.131549 3.497379 10 H 3.954065 3.497190 2.131516 1.086122 2.206737 11 H 2.806844 3.466119 3.090432 2.158310 1.125697 12 H 2.161663 3.461862 3.901172 3.471600 2.204216 13 H 3.428650 3.913429 3.316902 2.148345 1.089952 14 H 2.184637 2.736915 2.999300 2.799201 2.179198 15 H 1.110516 2.175360 3.465260 3.923250 3.469893 16 H 2.167236 1.120743 2.146022 3.259939 3.809452 6 7 8 9 10 6 C 0.000000 7 H 2.149538 0.000000 8 H 2.974067 3.078106 0.000000 9 H 3.875594 3.928677 2.555382 0.000000 10 H 3.457751 4.185303 4.143332 2.497091 0.000000 11 H 2.218100 2.557974 4.395319 4.054284 2.699426 12 H 1.114734 2.520438 3.913312 4.975523 4.348242 13 H 2.159935 3.711271 4.502153 4.218415 2.447520 14 H 1.104505 3.084519 2.815259 3.935478 3.666320 15 H 2.171587 1.759079 2.406020 4.337580 5.008294 16 H 3.429011 2.378643 1.774510 2.499547 4.165082 11 12 13 14 15 11 H 0.000000 12 H 2.541730 0.000000 13 H 1.777971 2.529866 0.000000 14 H 3.120371 1.768208 2.452991 0.000000 15 H 3.796057 2.469596 4.298163 2.569755 0.000000 16 H 4.068524 4.292571 4.836977 3.813118 2.613334 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 0.811986 1.122526 -0.297015 2 6 0 1.460825 -0.225817 0.047793 3 6 0 0.500056 -1.373279 0.085389 4 6 0 -0.832260 -1.218150 -0.033970 5 6 0 -1.469529 0.136468 -0.183687 6 6 0 -0.531523 1.224794 0.389143 7 1 0 0.694569 1.225758 -1.376420 8 1 0 2.016809 -0.169159 1.027873 9 1 0 0.954216 -2.351065 0.227771 10 1 0 -1.513131 -2.064343 -0.028064 11 1 0 -1.697357 0.325455 -1.269768 12 1 0 -0.961181 2.241003 0.229936 13 1 0 -2.420170 0.177594 0.347902 14 1 0 -0.452907 1.102872 1.484080 15 1 0 1.482140 1.949263 0.020230 16 1 0 2.259686 -0.436628 -0.709468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7173853 4.5839414 2.5856610 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 146.6790523717 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999396 0.005039 -0.008406 -0.033353 Ang= 3.98 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995401 -0.057592 0.035403 0.067873 Ang= -10.99 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) = -0.372581890622E-02 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9998 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 0.005397746 -0.012691941 -0.009719935 2 6 0.007869243 -0.013610965 0.000126267 3 6 -0.005887047 0.011053340 0.000987861 4 6 0.003210794 -0.009651194 0.000225772 5 6 0.000860702 -0.006417346 0.003131569 6 6 -0.012880542 0.014403896 0.003430843 7 1 -0.000712590 -0.000079602 0.008170463 8 1 -0.003130149 0.006094036 0.006944149 9 1 -0.000076396 0.000312679 0.000849382 10 1 -0.000235683 -0.000093323 -0.000291272 11 1 0.001967384 -0.001999247 -0.008563907 12 1 0.004015854 0.001855389 -0.000274935 13 1 -0.001531353 0.007985398 -0.002200667 14 1 0.001031983 -0.001455942 -0.000292675 15 1 0.000549154 0.001107155 0.000676902 16 1 -0.000449098 0.003187665 -0.003199815 ------------------------------------------------------------------- Cartesian Forces: Max 0.014403896 RMS 0.005757532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013374597 RMS 0.002906076 Search for a local minimum. Step number 56 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 56 54 ITU= 0 -1 1 0 -1 0 0 1 0 0 1 1 -1 -1 1 1 1 1 1 1 ITU= 1 0 0 1 1 1 0 -1 1 1 1 0 -1 1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 1 0 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52317. Iteration 1 RMS(Cart)= 0.08785438 RMS(Int)= 0.00400774 Iteration 2 RMS(Cart)= 0.00494615 RMS(Int)= 0.00101635 Iteration 3 RMS(Cart)= 0.00000685 RMS(Int)= 0.00101632 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90177 0.00205 0.00688 0.00000 0.00787 2.90964 R2 2.85735 0.01337 0.02469 0.00000 0.02520 2.88256 R3 2.06106 0.00815 0.01537 0.00000 0.01537 2.07644 R4 2.09857 -0.00139 -0.00323 0.00000 -0.00323 2.09535 R5 2.82902 0.00223 0.00578 0.00000 0.00602 2.83503 R6 2.13203 -0.00937 -0.01891 0.00000 -0.01891 2.11312 R7 2.11790 -0.00436 -0.01264 0.00000 -0.01264 2.10525 R8 2.54474 -0.00890 -0.00865 0.00000 -0.00934 2.53539 R9 2.05503 -0.00018 0.00096 0.00000 0.00096 2.05599 R10 2.84309 -0.00108 -0.00522 0.00000 -0.00621 2.83688 R11 2.05247 -0.00022 -0.00008 0.00000 -0.00008 2.05240 R12 2.92294 -0.00381 -0.00532 0.00000 -0.00548 2.91746 R13 2.12726 -0.00895 -0.01919 0.00000 -0.01919 2.10807 R14 2.05971 0.00810 0.01522 0.00000 0.01522 2.07494 R15 2.10654 -0.00388 -0.00884 0.00000 -0.00884 2.09770 R16 2.08721 0.00049 0.00078 0.00000 0.00078 2.08799 A1 1.91021 -0.00009 0.03553 0.00000 0.04003 1.95024 A2 1.92926 -0.00150 -0.00775 0.00000 -0.00865 1.92060 A3 1.91194 0.00112 -0.00027 0.00000 -0.00213 1.90981 A4 1.92522 0.00013 -0.00714 0.00000 -0.00846 1.91676 A5 1.93500 0.00042 -0.01572 0.00000 -0.01686 1.91815 A6 1.85170 -0.00008 -0.00714 0.00000 -0.00631 1.84539 A7 1.99051 -0.00315 0.00834 0.00000 0.01297 2.00348 A8 1.93820 0.00031 -0.01457 0.00000 -0.01588 1.92233 A9 1.89086 0.00149 0.00805 0.00000 0.00666 1.89752 A10 1.91022 0.00046 -0.00047 0.00000 -0.00203 1.90819 A11 1.90736 0.00092 -0.01137 0.00000 -0.01273 1.89463 A12 1.81846 0.00032 0.01035 0.00000 0.01091 1.82937 A13 2.14651 0.00326 0.00878 0.00000 0.01141 2.15792 A14 2.00913 -0.00125 -0.00595 0.00000 -0.00726 2.00188 A15 2.12749 -0.00200 -0.00280 0.00000 -0.00411 2.12338 A16 2.13131 0.00272 -0.00678 0.00000 -0.00540 2.12591 A17 2.12939 -0.00123 0.00317 0.00000 0.00251 2.13190 A18 2.02249 -0.00149 0.00347 0.00000 0.00281 2.02530 A19 1.91750 0.00047 -0.00167 0.00000 -0.00009 1.91741 A20 1.91017 -0.00069 -0.00516 0.00000 -0.00531 1.90486 A21 1.93358 0.00007 0.00523 0.00000 0.00468 1.93825 A22 1.94112 -0.00110 -0.01529 0.00000 -0.01565 1.92547 A23 1.89838 0.00151 0.02055 0.00000 0.02013 1.91851 A24 1.86262 -0.00027 -0.00410 0.00000 -0.00400 1.85862 A25 1.89990 -0.00057 0.01523 0.00000 0.01750 1.91740 A26 1.91699 0.00295 0.00226 0.00000 0.00140 1.91839 A27 1.95968 -0.00236 -0.02517 0.00000 -0.02567 1.93401 A28 1.93349 -0.00064 -0.00483 0.00000 -0.00591 1.92758 A29 1.90989 0.00042 -0.00029 0.00000 -0.00063 1.90926 A30 1.84382 0.00020 0.01229 0.00000 0.01266 1.85649 D1 0.68755 -0.00165 -0.19115 0.00000 -0.19094 0.49662 D2 -1.48053 -0.00010 -0.18517 0.00000 -0.18536 -1.66589 D3 2.81564 -0.00149 -0.19416 0.00000 -0.19363 2.62201 D4 -1.43632 -0.00079 -0.20085 0.00000 -0.20128 -1.63760 D5 2.67878 0.00076 -0.19487 0.00000 -0.19570 2.48308 D6 0.69177 -0.00063 -0.20386 0.00000 -0.20398 0.48779 D7 2.81249 -0.00048 -0.18763 0.00000 -0.18741 2.62508 D8 0.64440 0.00107 -0.18165 0.00000 -0.18183 0.46257 D9 -1.34261 -0.00032 -0.19064 0.00000 -0.19011 -1.53271 D10 -1.12342 0.00250 0.12110 0.00000 0.11997 -1.00344 D11 3.04007 0.00181 0.11578 0.00000 0.11519 -3.12793 D12 0.99399 0.00111 0.11451 0.00000 0.11431 1.10830 D13 1.00289 0.00066 0.13036 0.00000 0.13009 1.13297 D14 -1.11682 -0.00003 0.12504 0.00000 0.12531 -0.99151 D15 3.12029 -0.00073 0.12377 0.00000 0.12443 -3.03847 D16 3.04877 0.00090 0.10841 0.00000 0.10731 -3.12711 D17 0.92907 0.00020 0.10309 0.00000 0.10253 1.03159 D18 -1.11701 -0.00050 0.10182 0.00000 0.10165 -1.01536 D19 -0.11466 -0.00057 0.14228 0.00000 0.14217 0.02751 D20 3.03788 -0.00049 0.13675 0.00000 0.13664 -3.10866 D21 2.06837 -0.00214 0.12877 0.00000 0.12914 2.19750 D22 -1.06228 -0.00206 0.12324 0.00000 0.12361 -0.93867 D23 -2.23364 -0.00102 0.13468 0.00000 0.13418 -2.09946 D24 0.91890 -0.00094 0.12916 0.00000 0.12866 1.04756 D25 -0.02579 -0.00094 -0.00272 0.00000 -0.00288 -0.02866 D26 3.11576 -0.00074 0.01107 0.00000 0.01100 3.12676 D27 3.10413 -0.00102 0.00317 0.00000 0.00301 3.10714 D28 -0.03751 -0.00082 0.01696 0.00000 0.01689 -0.02062 D29 -0.40415 0.00070 -0.07792 0.00000 -0.07797 -0.48212 D30 1.73191 -0.00082 -0.10105 0.00000 -0.10082 1.63109 D31 -2.50209 -0.00153 -0.10613 0.00000 -0.10618 -2.60827 D32 2.73748 0.00051 -0.09091 0.00000 -0.09105 2.64644 D33 -1.40964 -0.00100 -0.11404 0.00000 -0.11390 -1.52353 D34 0.63954 -0.00171 -0.11912 0.00000 -0.11926 0.52029 D35 0.97165 -0.00355 0.01257 0.00000 0.01325 0.98490 D36 3.08125 -0.00065 0.02227 0.00000 0.02263 3.10389 D37 -1.17590 -0.00053 0.03423 0.00000 0.03423 -1.14167 D38 -1.14596 -0.00227 0.02975 0.00000 0.03008 -1.11588 D39 0.96364 0.00062 0.03945 0.00000 0.03946 1.00311 D40 2.98967 0.00075 0.05141 0.00000 0.05106 3.04073 D41 3.09081 -0.00223 0.03150 0.00000 0.03198 3.12279 D42 -1.08277 0.00067 0.04120 0.00000 0.04136 -1.04141 D43 0.94326 0.00079 0.05316 0.00000 0.05295 0.99621 Item Value Threshold Converged? Maximum Force 0.013375 0.000450 NO RMS Force 0.002906 0.000300 NO Maximum Displacement 0.316969 0.001800 NO RMS Displacement 0.087593 0.001200 NO Predicted change in Energy=-8.527454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089068 -0.151257 0.123174 2 6 0 0.434971 -0.310810 -0.027061 3 6 0 1.199423 0.978580 -0.088641 4 6 0 0.626518 2.187745 0.010268 5 6 0 -0.858603 2.349934 0.157740 6 6 0 -1.584156 1.153006 -0.493738 7 1 0 -1.369019 -0.191081 1.184969 8 1 0 0.670555 -0.924381 -0.931735 9 1 0 2.272528 0.864702 -0.227142 10 1 0 1.205377 3.106069 -0.024025 11 1 0 -1.113669 2.414192 1.241829 12 1 0 -2.681937 1.243553 -0.356264 13 1 0 -1.200216 3.288191 -0.298985 14 1 0 -1.404863 1.164505 -1.583950 15 1 0 -1.598844 -1.012218 -0.354668 16 1 0 0.818095 -0.909448 0.830820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539715 0.000000 3 C 2.560974 1.500235 0.000000 4 C 2.902915 2.506165 1.341672 0.000000 5 C 2.512024 2.964295 2.485314 1.501212 0.000000 6 C 1.525383 2.537207 2.818304 2.492346 1.543855 7 H 1.098803 2.176634 3.096302 3.319775 2.787917 8 H 2.192447 1.118214 2.147503 3.251867 3.774442 9 H 3.529196 2.190543 1.087982 2.125125 3.486837 10 H 3.987019 3.502656 2.128479 1.086081 2.205627 11 H 2.798843 3.381421 3.030104 2.143892 1.115543 12 H 2.170849 3.498505 3.899589 3.460018 2.193816 13 H 3.467041 3.962397 3.337187 2.154896 1.098009 14 H 2.178354 2.825853 3.008791 2.777600 2.176494 15 H 1.108809 2.176167 3.444466 3.914739 3.480601 16 H 2.170919 1.114052 2.134354 3.209768 3.726650 6 7 8 9 10 6 C 0.000000 7 H 2.161229 0.000000 8 H 3.096949 3.029526 0.000000 9 H 3.876622 4.045937 2.502716 0.000000 10 H 3.437525 4.354352 4.165873 2.490742 0.000000 11 H 2.196392 2.618375 4.365077 4.003140 2.731127 12 H 1.110055 2.481396 4.033647 4.970606 4.323258 13 H 2.178154 3.786285 4.652517 4.235376 2.428095 14 H 1.104917 3.083149 3.015989 3.931159 3.607824 15 H 2.169735 1.759990 2.343265 4.304255 4.993322 16 H 3.432051 2.329150 1.768783 2.526315 4.123727 11 12 13 14 15 11 H 0.000000 12 H 2.526610 0.000000 13 H 1.773547 2.525733 0.000000 14 H 3.103472 1.773240 2.490594 0.000000 15 H 3.811099 2.502318 4.319204 2.507367 0.000000 16 H 3.866164 4.277243 4.792725 3.882517 2.693981 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 0.875549 1.112571 -0.226494 2 6 0 1.460669 -0.294497 -0.006225 3 6 0 0.441151 -1.389512 0.104370 4 6 0 -0.880539 -1.188699 -0.009176 5 6 0 -1.457147 0.180483 -0.224825 6 6 0 -0.517860 1.246280 0.379579 7 1 0 0.838154 1.340944 -1.300652 8 1 0 2.112550 -0.302532 0.902284 9 1 0 0.854495 -2.378247 0.292129 10 1 0 -1.596854 -2.001993 0.061659 11 1 0 -1.587195 0.354420 -1.319022 12 1 0 -0.915843 2.265318 0.191446 13 1 0 -2.455453 0.263365 0.224774 14 1 0 -0.481987 1.123709 1.477090 15 1 0 1.554595 1.868043 0.218046 16 1 0 2.146592 -0.532782 -0.851118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6986734 4.5535732 2.5587238 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 146.4699519174 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.002005 -0.003772 -0.014953 Ang= 1.78 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 -0.003098 0.004588 0.018419 Ang= -2.20 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) = -0.469046092388E-02 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9998 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 0.002918542 -0.005134089 -0.005095440 2 6 0.002839073 -0.005075941 -0.000293865 3 6 -0.003313507 0.004771744 0.000619324 4 6 0.001845500 -0.005418060 -0.000767976 5 6 -0.000173731 -0.004664023 0.000729223 6 6 -0.004796126 0.006759148 0.003275040 7 1 -0.000217645 0.000258809 0.003965111 8 1 -0.001680178 0.003831918 0.002576498 9 1 0.000234706 0.000040712 0.000736218 10 1 -0.000013163 0.000029041 0.000242463 11 1 0.000247230 -0.000148692 -0.003187792 12 1 0.002382959 0.000764972 -0.000411970 13 1 -0.000877020 0.003347282 -0.001152772 14 1 0.000299945 -0.000558062 -0.000530111 15 1 0.000459372 0.000504028 0.000495580 16 1 -0.000155958 0.000691212 -0.001199532 ------------------------------------------------------------------- Cartesian Forces: Max 0.006759148 RMS 0.002653302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004888161 RMS 0.001298951 Search for a local minimum. Step number 57 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 54 57 ITU= 0 0 -1 1 0 -1 0 0 1 0 0 1 1 -1 -1 1 1 1 1 1 ITU= 1 1 0 0 1 1 1 0 -1 1 1 1 0 -1 1 0 0 0 -1 0 ITU= -1 0 -1 0 0 1 0 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00457 0.00784 0.01182 0.01515 Eigenvalues --- 0.01768 0.02839 0.02874 0.03313 0.03886 Eigenvalues --- 0.04396 0.04993 0.05938 0.06784 0.07555 Eigenvalues --- 0.08073 0.08951 0.09694 0.10812 0.11205 Eigenvalues --- 0.11434 0.11711 0.13008 0.14972 0.16909 Eigenvalues --- 0.19897 0.21390 0.24216 0.25521 0.26253 Eigenvalues --- 0.27121 0.28976 0.30324 0.34320 0.46329 Eigenvalues --- 0.50779 0.54017 0.54422 0.60022 0.69044 Eigenvalues --- 0.73277 1.05621 RFO step: Lambda=-9.79855213D-04 EMin= 4.86454565D-05 Quartic linear search produced a step of -0.00123. Iteration 1 RMS(Cart)= 0.07156314 RMS(Int)= 0.00326417 Iteration 2 RMS(Cart)= 0.00374054 RMS(Int)= 0.00066814 Iteration 3 RMS(Cart)= 0.00000405 RMS(Int)= 0.00066813 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90964 -0.00016 0.00001 -0.00219 -0.00275 2.90689 R2 2.88256 0.00489 0.00003 0.00957 0.00926 2.89182 R3 2.07644 0.00388 0.00002 0.01067 0.01069 2.08713 R4 2.09535 -0.00082 0.00000 -0.00376 -0.00376 2.09159 R5 2.83503 -0.00014 0.00001 0.00230 0.00203 2.83706 R6 2.11312 -0.00454 -0.00002 -0.01172 -0.01174 2.10137 R7 2.10525 -0.00135 -0.00001 -0.01463 -0.01464 2.09061 R8 2.53539 -0.00489 -0.00001 -0.00384 -0.00357 2.53182 R9 2.05599 0.00013 0.00000 0.00248 0.00248 2.05846 R10 2.83688 -0.00015 0.00000 0.00259 0.00317 2.84005 R11 2.05240 0.00001 0.00000 0.00161 0.00161 2.05401 R12 2.91746 -0.00346 -0.00001 0.00182 0.00216 2.91962 R13 2.10807 -0.00316 -0.00002 -0.02036 -0.02038 2.08769 R14 2.07494 0.00361 0.00002 0.01570 0.01572 2.09066 R15 2.09770 -0.00235 -0.00001 -0.00510 -0.00511 2.09259 R16 2.08799 0.00057 0.00000 -0.00015 -0.00015 2.08784 A1 1.95024 -0.00019 0.00003 -0.01928 -0.02220 1.92804 A2 1.92060 -0.00074 -0.00001 0.00745 0.00828 1.92889 A3 1.90981 0.00041 0.00000 0.01392 0.01483 1.92464 A4 1.91676 0.00023 -0.00001 -0.00444 -0.00386 1.91291 A5 1.91815 0.00015 -0.00002 0.01796 0.01925 1.93740 A6 1.84539 0.00015 -0.00001 -0.01505 -0.01553 1.82986 A7 2.00348 -0.00105 0.00000 -0.02711 -0.03000 1.97349 A8 1.92233 0.00024 -0.00001 -0.00301 -0.00294 1.91939 A9 1.89752 0.00028 0.00001 0.01798 0.01900 1.91652 A10 1.90819 -0.00008 0.00000 -0.01284 -0.01272 1.89547 A11 1.89463 0.00038 -0.00001 0.01921 0.02056 1.91519 A12 1.82937 0.00036 0.00001 0.00979 0.00949 1.83885 A13 2.15792 0.00118 0.00001 0.01251 0.01076 2.16867 A14 2.00188 -0.00051 -0.00001 -0.00899 -0.00815 1.99373 A15 2.12338 -0.00067 0.00000 -0.00357 -0.00272 2.12066 A16 2.12591 0.00117 -0.00001 0.00503 0.00416 2.13007 A17 2.13190 -0.00053 0.00000 -0.00207 -0.00164 2.13026 A18 2.02530 -0.00064 0.00000 -0.00297 -0.00253 2.02277 A19 1.91741 0.00013 0.00000 -0.00824 -0.00845 1.90896 A20 1.90486 -0.00016 -0.00001 -0.00854 -0.00899 1.89587 A21 1.93825 0.00016 0.00001 0.00833 0.00864 1.94689 A22 1.92547 -0.00035 -0.00002 -0.01079 -0.01102 1.91445 A23 1.91851 0.00035 0.00002 0.02016 0.02032 1.93883 A24 1.85862 -0.00015 0.00000 -0.00100 -0.00093 1.85770 A25 1.91740 -0.00020 0.00001 -0.01692 -0.01872 1.89868 A26 1.91839 0.00142 0.00000 0.01217 0.01309 1.93148 A27 1.93401 -0.00109 -0.00003 -0.01519 -0.01514 1.91887 A28 1.92758 -0.00040 0.00000 0.00712 0.00761 1.93519 A29 1.90926 0.00026 0.00000 0.00184 0.00211 1.91136 A30 1.85649 0.00000 0.00001 0.01193 0.01169 1.86818 D1 0.49662 -0.00036 -0.00022 0.14381 0.14290 0.63952 D2 -1.66589 0.00034 -0.00021 0.18375 0.18339 -1.48250 D3 2.62201 -0.00037 -0.00022 0.16370 0.16290 2.78491 D4 -1.63760 -0.00002 -0.00023 0.15741 0.15711 -1.48049 D5 2.48308 0.00069 -0.00022 0.19735 0.19759 2.68067 D6 0.48779 -0.00003 -0.00023 0.17731 0.17710 0.66489 D7 2.62508 -0.00001 -0.00021 0.16332 0.16252 2.78760 D8 0.46257 0.00069 -0.00020 0.20327 0.20300 0.66557 D9 -1.53271 -0.00002 -0.00022 0.18322 0.18251 -1.35020 D10 -1.00344 0.00094 0.00014 -0.09869 -0.09862 -1.10206 D11 -3.12793 0.00064 0.00013 -0.10447 -0.10427 3.05098 D12 1.10830 0.00043 0.00013 -0.11743 -0.11741 0.99089 D13 1.13297 0.00004 0.00015 -0.10543 -0.10559 1.02738 D14 -0.99151 -0.00026 0.00014 -0.11121 -0.11125 -1.10276 D15 -3.03847 -0.00047 0.00014 -0.12416 -0.12438 3.12034 D16 -3.12711 0.00043 0.00012 -0.11584 -0.11559 3.04048 D17 1.03159 0.00014 0.00012 -0.12162 -0.12125 0.91035 D18 -1.01536 -0.00007 0.00011 -0.13458 -0.13438 -1.14975 D19 0.02751 -0.00057 0.00016 -0.11792 -0.11775 -0.09024 D20 -3.10866 -0.00054 0.00015 -0.10673 -0.10637 3.06816 D21 2.19750 -0.00109 0.00014 -0.15225 -0.15230 2.04520 D22 -0.93867 -0.00106 0.00014 -0.14106 -0.14092 -1.07959 D23 -2.09946 -0.00050 0.00015 -0.13718 -0.13691 -2.23637 D24 1.04756 -0.00047 0.00015 -0.12599 -0.12553 0.92203 D25 -0.02866 -0.00024 0.00000 0.02741 0.02798 -0.00069 D26 3.12676 -0.00030 0.00001 0.02780 0.02819 -3.12824 D27 3.10714 -0.00027 0.00000 0.01545 0.01579 3.12293 D28 -0.02062 -0.00033 0.00002 0.01584 0.01600 -0.00462 D29 -0.48212 0.00023 -0.00009 0.02898 0.02907 -0.45305 D30 1.63109 -0.00022 -0.00011 0.00516 0.00497 1.63606 D31 -2.60827 -0.00040 -0.00012 0.00361 0.00337 -2.60491 D32 2.64644 0.00029 -0.00010 0.02861 0.02887 2.67531 D33 -1.52353 -0.00017 -0.00013 0.00479 0.00477 -1.51876 D34 0.52029 -0.00035 -0.00013 0.00324 0.00317 0.52346 D35 0.98490 -0.00158 0.00001 0.00262 0.00192 0.98682 D36 3.10389 -0.00019 0.00002 0.01135 0.01082 3.11470 D37 -1.14167 -0.00027 0.00004 0.03109 0.03088 -1.11079 D38 -1.11588 -0.00124 0.00003 0.02537 0.02505 -1.09083 D39 1.00311 0.00015 0.00004 0.03409 0.03395 1.03706 D40 3.04073 0.00007 0.00006 0.05383 0.05401 3.09475 D41 3.12279 -0.00106 0.00003 0.02090 0.02065 -3.13975 D42 -1.04141 0.00032 0.00005 0.02963 0.02955 -1.01186 D43 0.99621 0.00024 0.00006 0.04936 0.04962 1.04583 Item Value Threshold Converged? Maximum Force 0.004888 0.000450 NO RMS Force 0.001299 0.000300 NO Maximum Displacement 0.294316 0.001800 NO RMS Displacement 0.072011 0.001200 NO Predicted change in Energy=-7.447379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.078977 -0.138758 0.167653 2 6 0 0.430441 -0.321487 -0.065836 3 6 0 1.188454 0.974368 -0.055873 4 6 0 0.616019 2.182227 0.035829 5 6 0 -0.873597 2.352938 0.138688 6 6 0 -1.574697 1.139603 -0.511920 7 1 0 -1.300789 -0.093644 1.248670 8 1 0 0.605519 -0.827372 -1.040501 9 1 0 2.268023 0.861542 -0.147305 10 1 0 1.199478 3.099250 0.027507 11 1 0 -1.148915 2.413208 1.206892 12 1 0 -2.675231 1.226632 -0.425432 13 1 0 -1.206926 3.300738 -0.324482 14 1 0 -1.336042 1.110010 -1.590268 15 1 0 -1.633652 -1.023635 -0.198922 16 1 0 0.847983 -1.004338 0.697892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538261 0.000000 3 C 2.535795 1.501307 0.000000 4 C 2.877040 2.512640 1.339781 0.000000 5 C 2.500314 2.982430 2.488044 1.502890 0.000000 6 C 1.530283 2.520784 2.805404 2.487234 1.544997 7 H 1.104460 2.185633 3.006462 3.213211 2.720352 8 H 2.184343 1.111999 2.134379 3.196292 3.700357 9 H 3.507450 2.186985 1.089292 2.122937 3.489388 10 H 3.961779 3.507360 2.126546 1.086934 2.206124 11 H 2.756346 3.404814 3.021280 2.130665 1.104759 12 H 2.182675 3.488722 3.889509 3.458071 2.198336 13 H 3.476881 3.983513 3.349924 2.168875 1.106328 14 H 2.171588 2.737432 2.957338 2.757605 2.178994 15 H 1.106820 2.184308 3.460746 3.923478 3.477486 16 H 2.177970 1.106304 2.144612 3.262872 3.814164 6 7 8 9 10 6 C 0.000000 7 H 2.166934 0.000000 8 H 2.983577 3.068007 0.000000 9 H 3.869982 3.949372 2.532617 0.000000 10 H 3.439077 4.235227 4.112394 2.485897 0.000000 11 H 2.181210 2.511796 4.316269 3.989609 2.715981 12 H 1.107352 2.536699 3.919256 4.964515 4.327265 13 H 2.200203 3.742385 4.564968 4.249275 2.440343 14 H 1.104838 3.083763 2.797383 3.890136 3.605986 15 H 2.186560 1.752485 2.400138 4.333546 5.007602 16 H 3.453912 2.397903 1.764119 2.492465 4.172817 11 12 13 14 15 11 H 0.000000 12 H 2.530235 0.000000 13 H 1.770927 2.543232 0.000000 14 H 3.091513 1.778728 2.533412 0.000000 15 H 3.744753 2.489959 4.347190 2.564538 0.000000 16 H 3.990778 4.318810 4.878686 3.804748 2.638780 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 0.825820 1.122656 -0.275655 2 6 0 1.477510 -0.235740 0.034681 3 6 0 0.489512 -1.365131 0.082218 4 6 0 -0.837236 -1.211420 -0.023264 5 6 0 -1.471762 0.139139 -0.202281 6 6 0 -0.546483 1.223266 0.393994 7 1 0 0.716895 1.259617 -1.366164 8 1 0 2.008931 -0.188025 1.010313 9 1 0 0.938976 -2.346459 0.228965 10 1 0 -1.521522 -2.054347 0.028208 11 1 0 -1.612101 0.322644 -1.282615 12 1 0 -0.978163 2.232898 0.250728 13 1 0 -2.478187 0.179137 0.255397 14 1 0 -0.446916 1.065288 1.482936 15 1 0 1.487276 1.948498 0.049166 16 1 0 2.260643 -0.455867 -0.715090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7445016 4.5417940 2.5772704 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 146.6507968348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 0.001578 -0.001483 -0.017127 Ang= 1.98 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) = -0.496363568621E-02 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9998 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 -0.000429492 -0.004653441 -0.001167735 2 6 -0.000510843 0.000201011 -0.000870507 3 6 0.001097868 0.002498309 0.000861717 4 6 0.000527893 -0.002214020 -0.001519281 5 6 0.000559517 -0.003360945 -0.004143058 6 6 -0.003056027 0.004935772 0.002969231 7 1 0.001257499 0.000306643 0.001667572 8 1 -0.000749193 0.000753716 0.000381794 9 1 0.000085524 0.000419820 0.000615663 10 1 -0.000130002 -0.000190204 0.000672749 11 1 -0.001497988 0.001434374 0.002249877 12 1 0.002191248 0.000512923 -0.000118077 13 1 0.000636976 -0.001570012 -0.000459844 14 1 -0.001110856 0.000367281 -0.001014963 15 1 0.000818700 0.000914659 -0.001228654 16 1 0.000309176 -0.000355885 0.001103517 ------------------------------------------------------------------- Cartesian Forces: Max 0.004935772 RMS 0.001722465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003618780 RMS 0.000899324 Search for a local minimum. Step number 58 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 56 57 58 DE= -2.73D-04 DEPred=-7.45D-04 R= 3.67D-01 Trust test= 3.67D-01 RLast= 7.20D-01 DXMaxT set to 4.02D-01 ITU= 0 0 0 -1 1 0 -1 0 0 1 0 0 1 1 -1 -1 1 1 1 1 ITU= 1 1 1 0 0 1 1 1 0 -1 1 1 1 0 -1 1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 1 0 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00030 0.00606 0.00673 0.00945 0.01514 Eigenvalues --- 0.01772 0.02702 0.03142 0.03239 0.03704 Eigenvalues --- 0.04248 0.04701 0.05621 0.06655 0.07489 Eigenvalues --- 0.08055 0.08790 0.09593 0.10569 0.10966 Eigenvalues --- 0.11436 0.11668 0.12574 0.14405 0.15222 Eigenvalues --- 0.18867 0.20303 0.22969 0.25553 0.25880 Eigenvalues --- 0.27097 0.28339 0.30489 0.34428 0.40906 Eigenvalues --- 0.49484 0.53295 0.54478 0.60080 0.64727 Eigenvalues --- 0.72748 1.03988 RFO step: Lambda=-1.14145257D-03 EMin= 2.97419319D-04 Quartic linear search produced a step of -0.30926. Iteration 1 RMS(Cart)= 0.07491286 RMS(Int)= 0.00334801 Iteration 2 RMS(Cart)= 0.00429583 RMS(Int)= 0.00136573 Iteration 3 RMS(Cart)= 0.00000900 RMS(Int)= 0.00136571 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00136571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90689 0.00010 0.00085 0.00912 0.00887 2.91576 R2 2.89182 0.00262 -0.00286 0.02340 0.01912 2.91094 R3 2.08713 0.00139 -0.00331 0.02587 0.02257 2.10969 R4 2.09159 -0.00073 0.00116 -0.01478 -0.01362 2.07797 R5 2.83706 0.00114 -0.00063 0.00725 0.00739 2.84445 R6 2.10137 -0.00080 0.00363 -0.01912 -0.01549 2.08588 R7 2.09061 0.00110 0.00453 -0.00887 -0.00435 2.08627 R8 2.53182 -0.00228 0.00111 -0.00584 -0.00304 2.52878 R9 2.05846 -0.00001 -0.00077 0.00136 0.00059 2.05906 R10 2.84005 0.00023 -0.00098 -0.01715 -0.01699 2.82306 R11 2.05401 -0.00024 -0.00050 0.00249 0.00199 2.05600 R12 2.91962 -0.00362 -0.00067 -0.02503 -0.02651 2.89311 R13 2.08769 0.00263 0.00630 -0.01787 -0.01157 2.07613 R14 2.09066 -0.00134 -0.00486 0.02642 0.02156 2.11222 R15 2.09259 -0.00215 0.00158 -0.01470 -0.01312 2.07947 R16 2.08784 0.00074 0.00005 0.00968 0.00973 2.09757 A1 1.92804 0.00006 0.00687 0.05377 0.05399 1.98203 A2 1.92889 -0.00149 -0.00256 -0.03603 -0.03680 1.89208 A3 1.92464 0.00050 -0.00459 0.00991 0.00674 1.93138 A4 1.91291 0.00058 0.00119 -0.03240 -0.02844 1.88447 A5 1.93740 -0.00036 -0.00595 0.01014 0.00469 1.94208 A6 1.82986 0.00073 0.00480 -0.01001 -0.00629 1.82357 A7 1.97349 0.00048 0.00928 -0.00154 0.00285 1.97634 A8 1.91939 -0.00011 0.00091 -0.04424 -0.04239 1.87700 A9 1.91652 -0.00062 -0.00587 0.02889 0.02446 1.94099 A10 1.89547 -0.00019 0.00393 -0.02415 -0.01909 1.87638 A11 1.91519 -0.00001 -0.00636 0.00974 0.00429 1.91948 A12 1.83885 0.00046 -0.00293 0.03307 0.02997 1.86883 A13 2.16867 -0.00108 -0.00333 0.02220 0.01746 2.18614 A14 1.99373 0.00101 0.00252 -0.00912 -0.00595 1.98778 A15 2.12066 0.00007 0.00084 -0.01289 -0.01139 2.10926 A16 2.13007 0.00070 -0.00129 0.01226 0.00995 2.14002 A17 2.13026 -0.00029 0.00051 -0.00491 -0.00399 2.12627 A18 2.02277 -0.00041 0.00078 -0.00710 -0.00591 2.01687 A19 1.90896 0.00150 0.00261 0.01198 0.01141 1.92037 A20 1.89587 -0.00040 0.00278 -0.01247 -0.00897 1.88690 A21 1.94689 -0.00019 -0.00267 0.00629 0.00484 1.95173 A22 1.91445 0.00004 0.00341 -0.00719 -0.00289 1.91156 A23 1.93883 -0.00106 -0.00628 0.00952 0.00408 1.94291 A24 1.85770 0.00008 0.00029 -0.00957 -0.00974 1.84796 A25 1.89868 -0.00061 0.00579 0.06366 0.06489 1.96357 A26 1.93148 0.00116 -0.00405 0.00115 -0.00173 1.92976 A27 1.91887 -0.00008 0.00468 -0.04457 -0.03800 1.88087 A28 1.93519 0.00003 -0.00235 -0.01023 -0.01132 1.92387 A29 1.91136 -0.00005 -0.00065 -0.03893 -0.03812 1.87325 A30 1.86818 -0.00045 -0.00361 0.02626 0.02154 1.88971 D1 0.63952 -0.00016 -0.04419 -0.14916 -0.19355 0.44597 D2 -1.48250 -0.00016 -0.05671 -0.08502 -0.14196 -1.62446 D3 2.78491 -0.00029 -0.05038 -0.11624 -0.16715 2.61776 D4 -1.48049 0.00007 -0.04859 -0.12024 -0.16783 -1.64832 D5 2.68067 0.00007 -0.06111 -0.05610 -0.11624 2.56443 D6 0.66489 -0.00006 -0.05477 -0.08731 -0.14143 0.52346 D7 2.78760 -0.00024 -0.05026 -0.09273 -0.14291 2.64469 D8 0.66557 -0.00024 -0.06278 -0.02859 -0.09132 0.57425 D9 -1.35020 -0.00038 -0.05644 -0.05981 -0.11651 -1.46671 D10 -1.10206 0.00135 0.03050 0.15766 0.19045 -0.91161 D11 3.05098 0.00097 0.03225 0.12778 0.16117 -3.07103 D12 0.99089 0.00086 0.03631 0.12239 0.15906 1.14995 D13 1.02738 -0.00010 0.03266 0.12623 0.15961 1.18700 D14 -1.10276 -0.00048 0.03440 0.09634 0.13034 -0.97242 D15 3.12034 -0.00059 0.03847 0.09096 0.12822 -3.03463 D16 3.04048 0.00093 0.03575 0.10066 0.13806 -3.10464 D17 0.91035 0.00055 0.03750 0.07078 0.10878 1.01913 D18 -1.14975 0.00044 0.04156 0.06540 0.10666 -1.04308 D19 -0.09024 -0.00080 0.03642 0.04799 0.08477 -0.00548 D20 3.06816 -0.00058 0.03289 0.03601 0.06909 3.13725 D21 2.04520 -0.00077 0.04710 -0.02682 0.02013 2.06532 D22 -1.07959 -0.00055 0.04358 -0.03880 0.00445 -1.07513 D23 -2.23637 -0.00034 0.04234 0.00446 0.04746 -2.18890 D24 0.92203 -0.00012 0.03882 -0.00752 0.03179 0.95383 D25 -0.00069 0.00033 -0.00865 0.03481 0.02627 0.02558 D26 -3.12824 0.00001 -0.00872 0.01284 0.00411 -3.12413 D27 3.12293 0.00010 -0.00488 0.04769 0.04303 -3.11722 D28 -0.00462 -0.00021 -0.00495 0.02572 0.02088 0.01626 D29 -0.45305 -0.00032 -0.00899 -0.01221 -0.02111 -0.47416 D30 1.63606 0.00036 -0.00154 -0.02132 -0.02332 1.61274 D31 -2.60491 0.00011 -0.00104 -0.03703 -0.03790 -2.64281 D32 2.67531 -0.00003 -0.00893 0.00850 -0.00024 2.67507 D33 -1.51876 0.00066 -0.00148 -0.00061 -0.00245 -1.52121 D34 0.52346 0.00040 -0.00098 -0.01632 -0.01703 0.50642 D35 0.98682 -0.00101 -0.00059 -0.08616 -0.08795 0.89887 D36 3.11470 0.00005 -0.00335 -0.04916 -0.05315 3.06155 D37 -1.11079 -0.00051 -0.00955 -0.04718 -0.05639 -1.16717 D38 -1.09083 -0.00145 -0.00775 -0.07386 -0.08213 -1.17296 D39 1.03706 -0.00039 -0.01050 -0.03687 -0.04733 0.98973 D40 3.09475 -0.00095 -0.01670 -0.03489 -0.05057 3.04418 D41 -3.13975 -0.00094 -0.00639 -0.06338 -0.07083 3.07261 D42 -1.01186 0.00013 -0.00914 -0.02639 -0.03603 -1.04789 D43 1.04583 -0.00043 -0.01535 -0.02441 -0.03927 1.00657 Item Value Threshold Converged? Maximum Force 0.003619 0.000450 NO RMS Force 0.000899 0.000300 NO Maximum Displacement 0.313293 0.001800 NO RMS Displacement 0.074230 0.001200 NO Predicted change in Energy=-8.253298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.079625 -0.175456 0.098335 2 6 0 0.450441 -0.339075 -0.014976 3 6 0 1.186648 0.973209 -0.054947 4 6 0 0.614255 2.181814 -0.006556 5 6 0 -0.861787 2.368884 0.127736 6 6 0 -1.598849 1.162814 -0.460482 7 1 0 -1.361143 -0.230659 1.177248 8 1 0 0.659485 -0.866095 -0.962038 9 1 0 2.268715 0.870029 -0.130612 10 1 0 1.200821 3.096829 -0.055599 11 1 0 -1.098837 2.458462 1.196750 12 1 0 -2.681793 1.258653 -0.290354 13 1 0 -1.204188 3.323340 -0.342488 14 1 0 -1.416951 1.166001 -1.555458 15 1 0 -1.596376 -1.028513 -0.364709 16 1 0 0.846278 -0.968953 0.800741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542956 0.000000 3 C 2.545372 1.505220 0.000000 4 C 2.904643 2.526220 1.338171 0.000000 5 C 2.553817 3.012532 2.485431 1.493897 0.000000 6 C 1.540402 2.579484 2.821242 2.478354 1.530969 7 H 1.116402 2.171403 3.075523 3.335208 2.847535 8 H 2.150785 1.103801 2.117488 3.194486 3.737240 9 H 3.515229 2.186647 1.089605 2.115043 3.480424 10 H 3.991488 3.517123 2.123667 1.087988 2.194964 11 H 2.853841 3.419759 2.999361 2.111672 1.098639 12 H 2.185106 3.526961 3.886095 3.434631 2.172517 13 H 3.528656 4.032164 3.364802 2.173170 1.117737 14 H 2.155998 2.850525 3.011218 2.748958 2.142026 15 H 1.099613 2.187944 3.442102 3.914251 3.510617 16 H 2.198207 1.104005 2.149429 3.260812 3.809406 6 7 8 9 10 6 C 0.000000 7 H 2.163431 0.000000 8 H 3.077028 3.010525 0.000000 9 H 3.892633 4.012217 2.508987 0.000000 10 H 3.426732 4.376728 4.101151 2.470761 0.000000 11 H 2.162206 2.701954 4.336443 3.952899 2.695239 12 H 1.100407 2.473059 4.016199 4.968307 4.302172 13 H 2.199443 3.868480 4.626930 4.257309 2.432629 14 H 1.109986 3.069439 2.965325 3.962565 3.581956 15 H 2.193421 1.752010 2.339250 4.312562 4.993827 16 H 3.480483 2.357868 1.775630 2.504516 4.170084 11 12 13 14 15 11 H 0.000000 12 H 2.481284 0.000000 13 H 1.768719 2.539481 0.000000 14 H 3.057172 1.791339 2.484084 0.000000 15 H 3.852882 2.532744 4.369546 2.503192 0.000000 16 H 3.960741 4.312771 4.892357 3.902808 2.707098 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 0.867508 1.133591 -0.196530 2 6 0 1.497460 -0.261246 -0.000815 3 6 0 0.479024 -1.366557 0.081435 4 6 0 -0.846824 -1.202571 0.004377 5 6 0 -1.481929 0.132609 -0.209317 6 6 0 -0.574170 1.238335 0.335852 7 1 0 0.848638 1.361733 -1.289209 8 1 0 2.049003 -0.246079 0.955190 9 1 0 0.912686 -2.357126 0.215407 10 1 0 -1.534477 -2.041649 0.086835 11 1 0 -1.624682 0.273964 -1.289432 12 1 0 -0.999704 2.227107 0.107495 13 1 0 -2.502531 0.184563 0.243458 14 1 0 -0.537120 1.121755 1.439077 15 1 0 1.510284 1.913779 0.236245 16 1 0 2.231489 -0.483015 -0.795073 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7591520 4.4734619 2.5273002 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 146.3495530381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000172 0.004883 0.002867 Ang= -0.65 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) = -0.378669511221E-02 A.U. after 13 cycles NFock= 12 Conv=0.19D-08 -V/T= 0.9998 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 -0.000676924 0.004420403 0.015997342 2 6 -0.006068444 0.010127470 -0.007220579 3 6 0.002028046 -0.000766456 0.003074956 4 6 0.004610986 -0.001061086 -0.001173120 5 6 -0.001113844 0.001804302 -0.000614868 6 6 0.003212186 -0.005482635 -0.008162767 7 1 0.001006209 0.000226842 -0.002404991 8 1 0.003016740 -0.003629499 -0.002475457 9 1 0.000364172 -0.000145100 -0.000398294 10 1 0.000435952 -0.000232135 0.000354934 11 1 -0.002400735 0.002211263 0.006612883 12 1 -0.001263392 -0.001060533 -0.000614259 13 1 0.002020983 -0.006052764 0.000898178 14 1 -0.003885805 -0.000353212 -0.001253672 15 1 -0.000072829 0.000103815 -0.003424620 16 1 -0.001213302 -0.000110675 0.000804333 ------------------------------------------------------------------- Cartesian Forces: Max 0.015997342 RMS 0.004038500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007132861 RMS 0.002069405 Search for a local minimum. Step number 59 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 56 59 58 DE= 1.18D-03 DEPred=-8.25D-04 R=-1.43D+00 Trust test=-1.43D+00 RLast= 6.74D-01 DXMaxT set to 2.01D-01 ITU= -1 0 0 0 -1 1 0 -1 0 0 1 0 0 1 1 -1 -1 1 1 1 ITU= 1 1 1 1 0 0 1 1 1 0 -1 1 1 1 0 -1 1 0 0 0 ITU= -1 0 -1 0 -1 0 0 1 0 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76339. Iteration 1 RMS(Cart)= 0.05529595 RMS(Int)= 0.00194706 Iteration 2 RMS(Cart)= 0.00265345 RMS(Int)= 0.00027511 Iteration 3 RMS(Cart)= 0.00000371 RMS(Int)= 0.00027509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91576 -0.00151 -0.00677 0.00000 -0.00653 2.90923 R2 2.91094 -0.00471 -0.01460 0.00000 -0.01433 2.89661 R3 2.10969 -0.00259 -0.01723 0.00000 -0.01723 2.09247 R4 2.07797 0.00140 0.01040 0.00000 0.01040 2.08836 R5 2.84445 -0.00253 -0.00564 0.00000 -0.00577 2.83868 R6 2.08588 0.00443 0.01183 0.00000 0.01183 2.09771 R7 2.08627 0.00022 0.00332 0.00000 0.00332 2.08958 R8 2.52878 -0.00305 0.00232 0.00000 0.00199 2.53077 R9 2.05906 0.00040 -0.00045 0.00000 -0.00045 2.05860 R10 2.82306 0.00470 0.01297 0.00000 0.01274 2.83579 R11 2.05600 0.00002 -0.00152 0.00000 -0.00152 2.05448 R12 2.89311 0.00360 0.02024 0.00000 0.02038 2.91349 R13 2.07613 0.00713 0.00883 0.00000 0.00883 2.08496 R14 2.11222 -0.00617 -0.01646 0.00000 -0.01646 2.09576 R15 2.07947 0.00106 0.01002 0.00000 0.01002 2.08949 R16 2.09757 0.00060 -0.00743 0.00000 -0.00743 2.09014 A1 1.98203 -0.00046 -0.04122 0.00000 -0.03988 1.94215 A2 1.89208 0.00010 0.02809 0.00000 0.02775 1.91984 A3 1.93138 0.00017 -0.00515 0.00000 -0.00547 1.92592 A4 1.88447 0.00187 0.02171 0.00000 0.02120 1.90567 A5 1.94208 -0.00223 -0.00358 0.00000 -0.00375 1.93834 A6 1.82357 0.00077 0.00480 0.00000 0.00501 1.82859 A7 1.97634 0.00468 -0.00218 0.00000 -0.00113 1.97521 A8 1.87700 0.00084 0.03236 0.00000 0.03219 1.90919 A9 1.94099 -0.00301 -0.01868 0.00000 -0.01900 1.92198 A10 1.87638 -0.00035 0.01457 0.00000 0.01438 1.89076 A11 1.91948 -0.00218 -0.00328 0.00000 -0.00354 1.91595 A12 1.86883 -0.00005 -0.02288 0.00000 -0.02283 1.84599 A13 2.18614 -0.00323 -0.01333 0.00000 -0.01299 2.17315 A14 1.98778 0.00150 0.00454 0.00000 0.00438 1.99216 A15 2.10926 0.00173 0.00870 0.00000 0.00854 2.11780 A16 2.14002 -0.00141 -0.00759 0.00000 -0.00737 2.13265 A17 2.12627 0.00023 0.00304 0.00000 0.00295 2.12922 A18 2.01687 0.00118 0.00451 0.00000 0.00441 2.02128 A19 1.92037 0.00239 -0.00871 0.00000 -0.00811 1.91225 A20 1.88690 0.00007 0.00685 0.00000 0.00675 1.89365 A21 1.95173 -0.00109 -0.00369 0.00000 -0.00394 1.94779 A22 1.91156 0.00029 0.00220 0.00000 0.00205 1.91361 A23 1.94291 -0.00200 -0.00312 0.00000 -0.00328 1.93963 A24 1.84796 0.00032 0.00743 0.00000 0.00751 1.85547 A25 1.96357 -0.00455 -0.04953 0.00000 -0.04864 1.91492 A26 1.92976 0.00036 0.00132 0.00000 0.00106 1.93082 A27 1.88087 0.00183 0.02901 0.00000 0.02868 1.90955 A28 1.92387 0.00193 0.00864 0.00000 0.00839 1.93225 A29 1.87325 0.00257 0.02910 0.00000 0.02885 1.90209 A30 1.88971 -0.00202 -0.01644 0.00000 -0.01624 1.87347 D1 0.44597 0.00416 0.14775 0.00000 0.14786 0.59383 D2 -1.62446 0.00126 0.10837 0.00000 0.10844 -1.51602 D3 2.61776 0.00247 0.12760 0.00000 0.12775 2.74551 D4 -1.64832 0.00202 0.12812 0.00000 0.12796 -1.52036 D5 2.56443 -0.00088 0.08874 0.00000 0.08854 2.65297 D6 0.52346 0.00033 0.10797 0.00000 0.10785 0.63131 D7 2.64469 0.00095 0.10909 0.00000 0.10913 2.75381 D8 0.57425 -0.00196 0.06971 0.00000 0.06971 0.64396 D9 -1.46671 -0.00074 0.08894 0.00000 0.08902 -1.37770 D10 -0.91161 -0.00165 -0.14539 0.00000 -0.14584 -1.05745 D11 -3.07103 -0.00113 -0.12304 0.00000 -0.12327 3.08889 D12 1.14995 0.00001 -0.12142 0.00000 -0.12150 1.02845 D13 1.18700 -0.00052 -0.12185 0.00000 -0.12198 1.06502 D14 -0.97242 0.00000 -0.09950 0.00000 -0.09941 -1.07183 D15 -3.03463 0.00115 -0.09788 0.00000 -0.09765 -3.13227 D16 -3.10464 0.00030 -0.10539 0.00000 -0.10571 3.07283 D17 1.01913 0.00082 -0.08304 0.00000 -0.08314 0.93599 D18 -1.04308 0.00197 -0.08143 0.00000 -0.08138 -1.12446 D19 -0.00548 -0.00135 -0.06471 0.00000 -0.06478 -0.07026 D20 3.13725 -0.00153 -0.05274 0.00000 -0.05280 3.08445 D21 2.06532 0.00224 -0.01536 0.00000 -0.01532 2.05000 D22 -1.07513 0.00206 -0.00340 0.00000 -0.00334 -1.07848 D23 -2.18890 0.00083 -0.03623 0.00000 -0.03636 -2.22526 D24 0.95383 0.00066 -0.02427 0.00000 -0.02438 0.92945 D25 0.02558 0.00013 -0.02005 0.00000 -0.02011 0.00547 D26 -3.12413 -0.00005 -0.00314 0.00000 -0.00316 -3.12729 D27 -3.11722 0.00032 -0.03285 0.00000 -0.03292 3.13305 D28 0.01626 0.00014 -0.01594 0.00000 -0.01597 0.00029 D29 -0.47416 -0.00102 0.01611 0.00000 0.01609 -0.45807 D30 1.61274 0.00076 0.01780 0.00000 0.01790 1.63064 D31 -2.64281 0.00058 0.02893 0.00000 0.02892 -2.61390 D32 2.67507 -0.00085 0.00018 0.00000 0.00012 2.67520 D33 -1.52121 0.00093 0.00187 0.00000 0.00193 -1.51928 D34 0.50642 0.00075 0.01300 0.00000 0.01295 0.51937 D35 0.89887 0.00169 0.06714 0.00000 0.06741 0.96628 D36 3.06155 0.00031 0.04057 0.00000 0.04072 3.10228 D37 -1.16717 0.00044 0.04304 0.00000 0.04300 -1.12417 D38 -1.17296 -0.00002 0.06269 0.00000 0.06282 -1.11014 D39 0.98973 -0.00140 0.03613 0.00000 0.03613 1.02585 D40 3.04418 -0.00127 0.03860 0.00000 0.03841 3.08259 D41 3.07261 0.00060 0.05407 0.00000 0.05429 3.12690 D42 -1.04789 -0.00078 0.02750 0.00000 0.02760 -1.02029 D43 1.00657 -0.00065 0.02998 0.00000 0.02988 1.03645 Item Value Threshold Converged? Maximum Force 0.007133 0.000450 NO RMS Force 0.002069 0.000300 NO Maximum Displacement 0.237786 0.001800 NO RMS Displacement 0.056331 0.001200 NO Predicted change in Energy=-1.560383D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.079700 -0.148423 0.151099 2 6 0 0.435753 -0.325840 -0.053793 3 6 0 1.188176 0.974297 -0.055567 4 6 0 0.615826 2.182326 0.025688 5 6 0 -0.870529 2.356998 0.135917 6 6 0 -1.581276 1.145517 -0.499808 7 1 0 -1.315628 -0.126855 1.232744 8 1 0 0.619384 -0.836835 -1.021986 9 1 0 2.268386 0.863825 -0.143091 10 1 0 1.200122 3.098973 0.007702 11 1 0 -1.136774 2.424433 1.204496 12 1 0 -2.678149 1.235435 -0.393144 13 1 0 -1.205623 3.306436 -0.329077 14 1 0 -1.356005 1.123631 -1.582459 15 1 0 -1.625585 -1.026606 -0.238879 16 1 0 0.848714 -0.996028 0.722748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539498 0.000000 3 C 2.538990 1.502165 0.000000 4 C 2.884949 2.515878 1.339224 0.000000 5 C 2.514184 2.989980 2.487326 1.500637 0.000000 6 C 1.532821 2.536183 2.810076 2.485634 1.541751 7 H 1.107286 2.182226 3.023460 3.243427 2.751485 8 H 2.176448 1.110060 2.130185 3.195774 3.709602 9 H 3.510110 2.186737 1.089366 2.120823 3.487148 10 H 3.970357 3.509614 2.125652 1.087183 2.203307 11 H 2.780736 3.408833 3.015965 2.125985 1.103311 12 H 2.183187 3.499875 3.889809 3.452867 2.192100 13 H 3.490341 3.995414 3.353201 2.169599 1.109027 14 H 2.167877 2.765534 2.970952 2.755918 2.170184 15 H 1.105114 2.185050 3.457523 3.923157 3.487027 16 H 2.182658 1.105760 2.145504 3.262218 3.813522 6 7 8 9 10 6 C 0.000000 7 H 2.165925 0.000000 8 H 3.007539 3.054856 0.000000 9 H 3.876402 3.964786 2.526640 0.000000 10 H 3.436529 4.270327 4.109514 2.481897 0.000000 11 H 2.176663 2.557706 4.321711 3.980780 2.710794 12 H 1.105709 2.521073 3.945056 4.966772 4.321393 13 H 2.199963 3.773443 4.580117 4.250845 2.438047 14 H 1.106056 3.080700 2.838964 3.908387 3.600607 15 H 2.188187 1.752512 2.385195 4.329655 5.006578 16 H 3.462038 2.387454 1.766927 2.494834 4.171788 11 12 13 14 15 11 H 0.000000 12 H 2.518335 0.000000 13 H 1.770457 2.541945 0.000000 14 H 3.083386 1.781863 2.521551 0.000000 15 H 3.772524 2.499703 4.354280 2.549784 0.000000 16 H 3.984194 4.320116 4.882401 3.829846 2.654773 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 0.837250 1.125715 -0.256629 2 6 0 1.482393 -0.243066 0.026717 3 6 0 0.486137 -1.365969 0.082045 4 6 0 -0.840187 -1.209170 -0.016952 5 6 0 -1.474198 0.137996 -0.204255 6 6 0 -0.553321 1.227717 0.380118 7 1 0 0.749812 1.284290 -1.349007 8 1 0 2.018520 -0.203798 0.997931 9 1 0 0.931225 -2.349823 0.225742 10 1 0 -1.525722 -2.050941 0.041629 11 1 0 -1.614815 0.311528 -1.284721 12 1 0 -0.984031 2.232811 0.216209 13 1 0 -2.484058 0.180955 0.252121 14 1 0 -0.468953 1.079392 1.472932 15 1 0 1.495587 1.940889 0.094597 16 1 0 2.254002 -0.464635 -0.733698 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7463715 4.5248882 2.5637290 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 146.5672618910 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000056 0.001324 0.000940 Ang= -0.19 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000120 -0.003566 -0.001927 Ang= 0.46 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) = -0.510717193166E-02 A.U. after 9 cycles NFock= 8 Conv=0.56D-08 -V/T= 0.9998 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 -0.000279603 -0.002062967 0.002832827 2 6 -0.002062715 0.002592357 -0.002403458 3 6 0.001351699 0.001539068 0.001362405 4 6 0.001398477 -0.001808956 -0.001406786 5 6 -0.000024341 -0.002313889 -0.003241066 6 6 -0.001183760 0.002319152 0.000428080 7 1 0.001163665 0.000248209 0.000697529 8 1 0.000099842 -0.000260753 -0.000347340 9 1 0.000169421 0.000280383 0.000371194 10 1 0.000010344 -0.000178671 0.000599167 11 1 -0.001740434 0.001574522 0.003272393 12 1 0.001396779 0.000122730 -0.000280508 13 1 0.000944400 -0.002641399 -0.000136816 14 1 -0.001750988 0.000193572 -0.001076635 15 1 0.000578068 0.000702322 -0.001715840 16 1 -0.000070854 -0.000305683 0.001044855 ------------------------------------------------------------------- Cartesian Forces: Max 0.003272393 RMS 0.001467015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003685607 RMS 0.000872109 Search for a local minimum. Step number 60 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 56 57 59 58 60 ITU= 0 -1 0 0 0 -1 1 0 -1 0 0 1 0 0 1 1 -1 -1 1 1 ITU= 1 1 1 1 1 0 0 1 1 1 0 -1 1 1 1 0 -1 1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 1 0 0 0 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00125 0.00463 0.00678 0.01511 0.01739 Eigenvalues --- 0.02466 0.03036 0.03100 0.03321 0.03923 Eigenvalues --- 0.04398 0.04764 0.05633 0.06664 0.07567 Eigenvalues --- 0.08030 0.08888 0.09661 0.10775 0.11111 Eigenvalues --- 0.11530 0.11788 0.12866 0.14591 0.16148 Eigenvalues --- 0.19727 0.21824 0.22799 0.25614 0.25926 Eigenvalues --- 0.27070 0.28090 0.30534 0.34218 0.39139 Eigenvalues --- 0.49661 0.53537 0.54508 0.60662 0.63045 Eigenvalues --- 0.72742 1.03297 RFO step: Lambda=-8.83519742D-04 EMin= 1.25087685D-03 Quartic linear search produced a step of -0.00333. Iteration 1 RMS(Cart)= 0.03697746 RMS(Int)= 0.00073097 Iteration 2 RMS(Cart)= 0.00087899 RMS(Int)= 0.00019550 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00019550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90923 -0.00046 -0.00001 0.00382 0.00381 2.91304 R2 2.89661 0.00067 -0.00002 0.00282 0.00291 2.89952 R3 2.09247 0.00044 -0.00002 -0.00117 -0.00119 2.09128 R4 2.08836 -0.00024 0.00001 -0.00476 -0.00475 2.08361 R5 2.83868 0.00022 -0.00001 0.00137 0.00137 2.84005 R6 2.09771 0.00044 0.00001 -0.00182 -0.00181 2.09590 R7 2.08958 0.00089 0.00000 -0.00211 -0.00211 2.08747 R8 2.53077 -0.00235 0.00000 -0.01314 -0.01315 2.51762 R9 2.05860 0.00011 0.00000 -0.00035 -0.00035 2.05825 R10 2.83579 0.00123 0.00001 -0.00116 -0.00116 2.83463 R11 2.05448 -0.00015 0.00000 0.00092 0.00091 2.05539 R12 2.91349 -0.00214 0.00002 0.00219 0.00213 2.91561 R13 2.08496 0.00369 0.00001 -0.00068 -0.00068 2.08428 R14 2.09576 -0.00249 -0.00002 0.00383 0.00381 2.09957 R15 2.08949 -0.00140 0.00001 -0.00001 0.00000 2.08949 R16 2.09014 0.00069 -0.00001 0.00004 0.00003 2.09017 A1 1.94215 -0.00015 -0.00005 0.00695 0.00651 1.94867 A2 1.91984 -0.00105 0.00003 0.00399 0.00388 1.92371 A3 1.92592 0.00040 0.00000 -0.01827 -0.01816 1.90776 A4 1.90567 0.00097 0.00002 0.01562 0.01559 1.92126 A5 1.93834 -0.00086 0.00000 -0.00871 -0.00861 1.92973 A6 1.82859 0.00074 0.00000 0.00049 0.00051 1.82909 A7 1.97521 0.00142 -0.00001 0.00417 0.00356 1.97877 A8 1.90919 0.00009 0.00003 0.01709 0.01715 1.92634 A9 1.92198 -0.00116 -0.00002 -0.02158 -0.02149 1.90049 A10 1.89076 -0.00020 0.00002 0.00457 0.00452 1.89528 A11 1.91595 -0.00054 0.00000 -0.01177 -0.01175 1.90420 A12 1.84599 0.00035 -0.00002 0.00851 0.00858 1.85457 A13 2.17315 -0.00163 -0.00001 -0.00630 -0.00679 2.16635 A14 1.99216 0.00113 0.00001 0.00451 0.00475 1.99691 A15 2.11780 0.00049 0.00001 0.00173 0.00198 2.11978 A16 2.13265 0.00014 -0.00001 0.00396 0.00345 2.13611 A17 2.12922 -0.00013 0.00000 0.00032 0.00056 2.12978 A18 2.02128 -0.00001 0.00000 -0.00423 -0.00398 2.01730 A19 1.91225 0.00164 -0.00001 0.03378 0.03323 1.94548 A20 1.89365 -0.00022 0.00001 -0.00061 -0.00047 1.89318 A21 1.94779 -0.00041 0.00000 -0.01495 -0.01477 1.93302 A22 1.91361 0.00009 0.00000 -0.00704 -0.00727 1.90634 A23 1.93963 -0.00127 0.00000 -0.01143 -0.01100 1.92864 A24 1.85547 0.00013 0.00001 -0.00089 -0.00105 1.85442 A25 1.91492 -0.00155 -0.00005 -0.00429 -0.00504 1.90988 A26 1.93082 0.00093 0.00000 0.00728 0.00742 1.93824 A27 1.90955 0.00044 0.00003 0.00555 0.00583 1.91537 A28 1.93225 0.00043 0.00001 -0.00528 -0.00498 1.92727 A29 1.90209 0.00061 0.00003 0.00970 0.00988 1.91197 A30 1.87347 -0.00082 -0.00002 -0.01283 -0.01295 1.86052 D1 0.59383 0.00101 0.00015 0.04630 0.04629 0.64012 D2 -1.51602 0.00026 0.00011 0.02558 0.02558 -1.49045 D3 2.74551 0.00045 0.00013 0.01770 0.01780 2.76330 D4 -1.52036 0.00061 0.00013 0.01933 0.01941 -1.50095 D5 2.65297 -0.00015 0.00009 -0.00139 -0.00130 2.65167 D6 0.63131 0.00005 0.00011 -0.00927 -0.00908 0.62223 D7 2.75381 0.00009 0.00011 0.02693 0.02697 2.78078 D8 0.64396 -0.00066 0.00007 0.00621 0.00626 0.65022 D9 -1.37770 -0.00047 0.00009 -0.00166 -0.00152 -1.37922 D10 -1.05745 0.00053 -0.00015 0.02571 0.02564 -1.03181 D11 3.08889 0.00042 -0.00013 0.03041 0.03040 3.11929 D12 1.02845 0.00060 -0.00012 0.03836 0.03823 1.06668 D13 1.06502 -0.00024 -0.00013 0.04571 0.04565 1.11066 D14 -1.07183 -0.00035 -0.00010 0.05041 0.05041 -1.02142 D15 -3.13227 -0.00017 -0.00010 0.05836 0.05824 -3.07404 D16 3.07283 0.00074 -0.00011 0.05057 0.05050 3.12333 D17 0.93599 0.00063 -0.00009 0.05527 0.05526 0.99124 D18 -1.12446 0.00081 -0.00008 0.06322 0.06309 -1.06137 D19 -0.07026 -0.00093 -0.00007 -0.06139 -0.06142 -0.13168 D20 3.08445 -0.00082 -0.00005 -0.05633 -0.05619 3.02826 D21 2.05000 -0.00003 -0.00002 -0.03380 -0.03390 2.01610 D22 -1.07848 0.00007 0.00000 -0.02874 -0.02868 -1.10715 D23 -2.22526 -0.00002 -0.00004 -0.02744 -0.02752 -2.25278 D24 0.92945 0.00009 -0.00002 -0.02238 -0.02230 0.90715 D25 0.00547 0.00025 -0.00002 0.01468 0.01496 0.02043 D26 -3.12729 -0.00001 0.00000 0.00767 0.00801 -3.11927 D27 3.13305 0.00014 -0.00003 0.00928 0.00939 -3.14075 D28 0.00029 -0.00012 -0.00002 0.00228 0.00245 0.00274 D29 -0.45807 -0.00048 0.00002 0.04120 0.04153 -0.41654 D30 1.63064 0.00046 0.00002 0.05215 0.05232 1.68296 D31 -2.61390 0.00025 0.00003 0.04210 0.04239 -2.57151 D32 2.67520 -0.00024 0.00000 0.04782 0.04807 2.72327 D33 -1.51928 0.00071 0.00000 0.05876 0.05887 -1.46042 D34 0.51937 0.00050 0.00001 0.04871 0.04893 0.56831 D35 0.96628 -0.00026 0.00007 -0.06268 -0.06257 0.90372 D36 3.10228 0.00015 0.00004 -0.05992 -0.05992 3.04236 D37 -1.12417 -0.00023 0.00004 -0.07278 -0.07268 -1.19685 D38 -1.11014 -0.00104 0.00006 -0.07811 -0.07789 -1.18803 D39 1.02585 -0.00063 0.00004 -0.07535 -0.07524 0.95061 D40 3.08259 -0.00102 0.00004 -0.08821 -0.08800 2.99459 D41 3.12690 -0.00050 0.00005 -0.06580 -0.06573 3.06117 D42 -1.02029 -0.00009 0.00003 -0.06304 -0.06308 -1.08337 D43 1.03645 -0.00048 0.00003 -0.07590 -0.07584 0.96060 Item Value Threshold Converged? Maximum Force 0.003686 0.000450 NO RMS Force 0.000872 0.000300 NO Maximum Displacement 0.157857 0.001800 NO RMS Displacement 0.036945 0.001200 NO Predicted change in Energy=-4.854949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.075350 -0.148908 0.155404 2 6 0 0.438936 -0.320444 -0.076496 3 6 0 1.199411 0.975100 -0.032604 4 6 0 0.626689 2.175806 0.039741 5 6 0 -0.861069 2.353436 0.111128 6 6 0 -1.603895 1.140494 -0.486741 7 1 0 -1.299230 -0.153082 1.239170 8 1 0 0.626917 -0.807836 -1.054872 9 1 0 2.281710 0.863753 -0.083042 10 1 0 1.210258 3.093617 0.049115 11 1 0 -1.148714 2.469872 1.169528 12 1 0 -2.694284 1.242205 -0.334105 13 1 0 -1.170721 3.290036 -0.400057 14 1 0 -1.439539 1.107992 -1.580051 15 1 0 -1.607365 -1.027535 -0.245473 16 1 0 0.843340 -1.003225 0.691948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541514 0.000000 3 C 2.544264 1.502891 0.000000 4 C 2.883506 2.505998 1.332268 0.000000 5 C 2.511892 2.979068 2.483152 1.500023 0.000000 6 C 1.534362 2.544759 2.844664 2.514867 1.542876 7 H 1.106657 2.186370 3.022154 3.251386 2.783360 8 H 2.190129 1.109102 2.133457 3.178096 3.683381 9 H 3.514568 2.190475 1.089180 2.115574 3.483377 10 H 3.968535 3.502360 2.120120 1.087667 2.200479 11 H 2.809242 3.443701 3.032022 2.124841 1.102954 12 H 2.189922 3.510741 3.914474 3.469903 2.189462 13 H 3.484819 3.966265 3.333388 2.160003 1.111043 14 H 2.173530 2.798174 3.062076 2.834299 2.178497 15 H 1.102600 2.171608 3.454541 3.915832 3.480673 16 H 2.167743 1.104644 2.136711 3.252468 3.809137 6 7 8 9 10 6 C 0.000000 7 H 2.178286 0.000000 8 H 3.015838 3.066166 0.000000 9 H 3.916309 3.950358 2.544995 0.000000 10 H 3.467173 4.272566 4.096390 2.477452 0.000000 11 H 2.172019 2.628192 4.340990 3.989531 2.684983 12 H 1.105709 2.523528 3.968948 4.996676 4.338206 13 H 2.194467 3.815579 4.522481 4.231622 2.430925 14 H 1.106072 3.091602 2.866435 4.018504 3.690300 15 H 2.181415 1.750366 2.386506 4.327616 5.000968 16 H 3.460317 2.369135 1.770987 2.480952 4.163169 11 12 13 14 15 11 H 0.000000 12 H 2.481303 0.000000 13 H 1.771088 2.553273 0.000000 14 H 3.082124 1.773353 2.495189 0.000000 15 H 3.800585 2.518128 4.342347 2.523834 0.000000 16 H 4.032216 4.313875 4.866313 3.851071 2.623986 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 0.767604 1.170107 -0.267867 2 6 0 1.488750 -0.153885 0.053473 3 6 0 0.570830 -1.343752 0.071351 4 6 0 -0.755917 -1.265601 -0.021249 5 6 0 -1.474678 0.041314 -0.180701 6 6 0 -0.633215 1.217720 0.356398 7 1 0 0.700512 1.313062 -1.363199 8 1 0 1.999748 -0.086711 1.035550 9 1 0 1.077142 -2.301250 0.186069 10 1 0 -1.389743 -2.148726 0.015816 11 1 0 -1.677744 0.199877 -1.253142 12 1 0 -1.132423 2.180088 0.139070 13 1 0 -2.465030 0.009851 0.321920 14 1 0 -0.554401 1.144134 1.457202 15 1 0 1.379777 2.014689 0.089419 16 1 0 2.281913 -0.320436 -0.697122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6945478 4.5558709 2.5503454 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 146.4690559717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999522 0.003337 0.000706 -0.030727 Ang= 3.54 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) = -0.551434642043E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9997 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 0.000220072 -0.002157314 -0.001412254 2 6 -0.001805500 0.003705194 0.001449925 3 6 0.003470604 -0.005952256 -0.000769482 4 6 -0.002940338 0.004394860 -0.001227264 5 6 -0.002428604 0.000180255 -0.004270295 6 6 0.002670915 0.002288510 0.001953113 7 1 0.001384340 0.001686969 0.000161853 8 1 -0.000930570 0.000199132 -0.000121348 9 1 0.000328740 -0.000262679 0.000220887 10 1 -0.000105277 0.000169325 0.000714923 11 1 -0.001417695 0.001589800 0.003575356 12 1 0.001416692 -0.000470722 0.000322965 13 1 0.000560377 -0.002650691 0.000440056 14 1 -0.000362537 0.000119085 -0.000247755 15 1 -0.001256922 -0.000775284 -0.001673949 16 1 0.001195701 -0.002064184 0.000883270 ------------------------------------------------------------------- Cartesian Forces: Max 0.005952256 RMS 0.001984344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006220655 RMS 0.001101873 Search for a local minimum. Step number 61 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 56 59 58 60 61 DE= -4.07D-04 DEPred=-4.85D-04 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 3.3764D-01 9.4975D-01 Trust test= 8.39D-01 RLast= 3.17D-01 DXMaxT set to 3.38D-01 ITU= 1 0 -1 0 0 0 -1 1 0 -1 0 0 1 0 0 1 1 -1 -1 1 ITU= 1 1 1 1 1 1 0 0 1 1 1 0 -1 1 1 1 0 -1 1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 1 0 0 0 0 1 0 0 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00105 0.00390 0.00749 0.01512 0.01739 Eigenvalues --- 0.02806 0.02962 0.03232 0.03811 0.03912 Eigenvalues --- 0.04291 0.04861 0.06344 0.06735 0.07619 Eigenvalues --- 0.07999 0.08961 0.09709 0.10760 0.11297 Eigenvalues --- 0.11641 0.12844 0.14198 0.14978 0.17668 Eigenvalues --- 0.20386 0.22011 0.23843 0.25652 0.26096 Eigenvalues --- 0.27365 0.27938 0.30478 0.33974 0.39232 Eigenvalues --- 0.49914 0.53802 0.55967 0.62252 0.64578 Eigenvalues --- 0.73830 1.05598 RFO step: Lambda=-6.14044779D-04 EMin= 1.04809425D-03 Quartic linear search produced a step of -0.06417. Iteration 1 RMS(Cart)= 0.03699238 RMS(Int)= 0.00075027 Iteration 2 RMS(Cart)= 0.00086736 RMS(Int)= 0.00012753 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00012753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91304 -0.00153 -0.00024 -0.00347 -0.00378 2.90926 R2 2.89952 -0.00062 -0.00019 -0.00461 -0.00479 2.89474 R3 2.09128 -0.00013 0.00008 0.00026 0.00034 2.09162 R4 2.08361 0.00183 0.00030 -0.00122 -0.00091 2.08270 R5 2.84005 -0.00070 -0.00009 -0.00213 -0.00223 2.83783 R6 2.09590 -0.00014 0.00012 0.00443 0.00455 2.10045 R7 2.08747 0.00233 0.00014 0.00812 0.00826 2.09573 R8 2.51762 0.00622 0.00084 0.00607 0.00694 2.52457 R9 2.05825 0.00034 0.00002 -0.00055 -0.00053 2.05772 R10 2.83463 0.00054 0.00007 -0.00105 -0.00092 2.83371 R11 2.05539 0.00009 -0.00006 0.00073 0.00067 2.05607 R12 2.91561 -0.00280 -0.00014 -0.00741 -0.00756 2.90805 R13 2.08428 0.00397 0.00004 0.01314 0.01318 2.09746 R14 2.09957 -0.00259 -0.00024 -0.00685 -0.00710 2.09247 R15 2.08949 -0.00140 0.00000 0.00041 0.00041 2.08989 R16 2.09017 0.00019 0.00000 0.00149 0.00148 2.09166 A1 1.94867 0.00044 -0.00042 -0.00684 -0.00764 1.94103 A2 1.92371 -0.00050 -0.00025 -0.00478 -0.00509 1.91862 A3 1.90776 0.00023 0.00117 0.00126 0.00265 1.91041 A4 1.92126 -0.00064 -0.00100 -0.00436 -0.00529 1.91597 A5 1.92973 -0.00043 0.00055 0.00596 0.00659 1.93632 A6 1.82909 0.00092 -0.00003 0.00983 0.00975 1.83884 A7 1.97877 0.00066 -0.00023 -0.00343 -0.00419 1.97458 A8 1.92634 -0.00093 -0.00110 -0.00474 -0.00573 1.92061 A9 1.90049 0.00018 0.00138 0.00145 0.00300 1.90349 A10 1.89528 -0.00024 -0.00029 -0.00154 -0.00165 1.89363 A11 1.90420 0.00031 0.00075 0.00693 0.00782 1.91202 A12 1.85457 -0.00001 -0.00055 0.00181 0.00118 1.85576 A13 2.16635 -0.00152 0.00044 -0.00668 -0.00662 2.15973 A14 1.99691 0.00054 -0.00030 0.00474 0.00462 2.00153 A15 2.11978 0.00098 -0.00013 0.00196 0.00202 2.12180 A16 2.13611 0.00000 -0.00022 0.00859 0.00803 2.14413 A17 2.12978 0.00023 -0.00004 -0.00344 -0.00333 2.12645 A18 2.01730 -0.00023 0.00026 -0.00514 -0.00474 2.01255 A19 1.94548 -0.00089 -0.00213 0.00610 0.00353 1.94902 A20 1.89318 0.00028 0.00003 0.00159 0.00170 1.89488 A21 1.93302 0.00059 0.00095 -0.00240 -0.00135 1.93167 A22 1.90634 0.00062 0.00047 0.00903 0.00960 1.91594 A23 1.92864 -0.00029 0.00071 -0.01127 -0.01044 1.91819 A24 1.85442 -0.00026 0.00007 -0.00303 -0.00298 1.85144 A25 1.90988 0.00188 0.00032 0.01101 0.01112 1.92100 A26 1.93824 -0.00068 -0.00048 -0.00523 -0.00566 1.93257 A27 1.91537 -0.00059 -0.00037 0.00360 0.00330 1.91867 A28 1.92727 -0.00092 0.00032 -0.00094 -0.00045 1.92682 A29 1.91197 -0.00008 -0.00063 -0.00460 -0.00531 1.90666 A30 1.86052 0.00033 0.00083 -0.00429 -0.00350 1.85702 D1 0.64012 -0.00097 -0.00297 0.05438 0.05148 0.69160 D2 -1.49045 -0.00044 -0.00164 0.06234 0.06075 -1.42969 D3 2.76330 -0.00001 -0.00114 0.06199 0.06083 2.82413 D4 -1.50095 -0.00011 -0.00125 0.06809 0.06692 -1.43403 D5 2.65167 0.00043 0.00008 0.07604 0.07620 2.72787 D6 0.62223 0.00085 0.00058 0.07570 0.07627 0.69850 D7 2.78078 -0.00107 -0.00173 0.05822 0.05654 2.83732 D8 0.65022 -0.00053 -0.00040 0.06618 0.06581 0.71603 D9 -1.37922 -0.00010 0.00010 0.06584 0.06589 -1.31333 D10 -1.03181 -0.00027 -0.00165 -0.00834 -0.00980 -1.04161 D11 3.11929 0.00006 -0.00195 -0.01116 -0.01300 3.10629 D12 1.06668 0.00043 -0.00245 -0.00494 -0.00731 1.05937 D13 1.11066 -0.00106 -0.00293 -0.02226 -0.02510 1.08556 D14 -1.02142 -0.00073 -0.00323 -0.02508 -0.02831 -1.04973 D15 -3.07404 -0.00035 -0.00374 -0.01886 -0.02261 -3.09665 D16 3.12333 -0.00057 -0.00324 -0.00941 -0.01251 3.11082 D17 0.99124 -0.00024 -0.00355 -0.01223 -0.01572 0.97553 D18 -1.06137 0.00013 -0.00405 -0.00601 -0.01002 -1.07139 D19 -0.13168 0.00008 0.00394 -0.06007 -0.05610 -0.18778 D20 3.02826 0.00041 0.00361 -0.06108 -0.05748 2.97078 D21 2.01610 -0.00083 0.00218 -0.06964 -0.06747 1.94862 D22 -1.10715 -0.00051 0.00184 -0.07065 -0.06885 -1.17600 D23 -2.25278 -0.00081 0.00177 -0.06461 -0.06275 -2.31554 D24 0.90715 -0.00048 0.00143 -0.06562 -0.06413 0.84302 D25 0.02043 0.00038 -0.00096 0.00661 0.00561 0.02603 D26 -3.11927 0.00022 -0.00051 -0.00674 -0.00729 -3.12656 D27 -3.14075 0.00002 -0.00060 0.00770 0.00709 -3.13366 D28 0.00274 -0.00014 -0.00016 -0.00565 -0.00580 -0.00307 D29 -0.41654 -0.00001 -0.00266 0.04794 0.04527 -0.37128 D30 1.68296 0.00039 -0.00336 0.06392 0.06053 1.74349 D31 -2.57151 0.00057 -0.00272 0.05986 0.05718 -2.51433 D32 2.72327 0.00014 -0.00308 0.06049 0.05739 2.78065 D33 -1.46042 0.00053 -0.00378 0.07647 0.07265 -1.38777 D34 0.56831 0.00072 -0.00314 0.07240 0.06930 0.63760 D35 0.90372 0.00000 0.00401 -0.04361 -0.03961 0.86411 D36 3.04236 -0.00020 0.00384 -0.04344 -0.03957 3.00279 D37 -1.19685 -0.00039 0.00466 -0.05199 -0.04726 -1.24411 D38 -1.18803 -0.00019 0.00500 -0.05532 -0.05036 -1.23838 D39 0.95061 -0.00039 0.00483 -0.05515 -0.05031 0.90030 D40 2.99459 -0.00058 0.00565 -0.06370 -0.05800 2.93659 D41 3.06117 -0.00007 0.00422 -0.05050 -0.04634 3.01483 D42 -1.08337 -0.00028 0.00405 -0.05033 -0.04630 -1.12967 D43 0.96060 -0.00046 0.00487 -0.05888 -0.05399 0.90662 Item Value Threshold Converged? Maximum Force 0.006221 0.000450 NO RMS Force 0.001102 0.000300 NO Maximum Displacement 0.124918 0.001800 NO RMS Displacement 0.037018 0.001200 NO Predicted change in Energy=-3.457683D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068765 -0.149968 0.166843 2 6 0 0.438023 -0.321030 -0.098553 3 6 0 1.202279 0.968863 -0.013522 4 6 0 0.623708 2.170946 0.057153 5 6 0 -0.863848 2.356928 0.091661 6 6 0 -1.602907 1.133006 -0.477496 7 1 0 -1.259892 -0.129267 1.256855 8 1 0 0.599774 -0.760964 -1.106395 9 1 0 2.285350 0.857557 -0.030052 10 1 0 1.208279 3.087397 0.103924 11 1 0 -1.174417 2.527477 1.143516 12 1 0 -2.692233 1.229542 -0.312821 13 1 0 -1.157084 3.267384 -0.466161 14 1 0 -1.454764 1.094650 -1.573725 15 1 0 -1.610192 -1.033841 -0.207709 16 1 0 0.853782 -1.047398 0.629075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539516 0.000000 3 C 2.538101 1.501713 0.000000 4 C 2.874567 2.503730 1.335942 0.000000 5 C 2.516380 2.983708 2.491319 1.499534 0.000000 6 C 1.531829 2.534406 2.848032 2.514156 1.538874 7 H 1.106836 2.181014 2.980275 3.205965 2.774112 8 H 2.185972 1.111508 2.132999 3.154443 3.646749 9 H 3.507700 2.192345 1.088901 2.119824 3.490040 10 H 3.958462 3.500238 2.121795 1.088023 2.197145 11 H 2.851975 3.500955 3.068664 2.130857 1.109928 12 H 2.183752 3.499813 3.914685 3.466783 2.185771 13 H 3.476606 3.944137 3.324857 2.155749 1.107286 14 H 2.174314 2.786203 3.083818 2.852756 2.171643 15 H 1.102118 2.171451 3.458110 3.915497 3.484820 16 H 2.171458 1.109012 2.144689 3.276853 3.850780 6 7 8 9 10 6 C 0.000000 7 H 2.172318 0.000000 8 H 2.972279 3.072841 0.000000 9 H 3.923598 3.898550 2.572798 0.000000 10 H 3.472817 4.215216 4.079832 2.479964 0.000000 11 H 2.180787 2.660534 4.361616 4.016949 2.659230 12 H 1.105924 2.522270 3.928000 4.999467 4.340426 13 H 2.180472 3.810065 4.441175 4.224667 2.439741 14 H 1.106858 3.090005 2.807638 4.053097 3.725231 15 H 2.183590 1.756676 2.401260 4.334074 5.002549 16 H 3.466119 2.388450 1.777195 2.472385 4.183059 11 12 13 14 15 11 H 0.000000 12 H 2.471703 0.000000 13 H 1.771673 2.555973 0.000000 14 H 3.084636 1.771836 2.456844 0.000000 15 H 3.833887 2.510929 4.332741 2.533897 0.000000 16 H 4.142218 4.318084 4.884718 3.843187 2.602222 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 0.740929 1.179879 -0.285236 2 6 0 1.490145 -0.115710 0.075639 3 6 0 0.608065 -1.330973 0.061061 4 6 0 -0.723896 -1.280110 -0.028578 5 6 0 -1.481889 0.007292 -0.157596 6 6 0 -0.656050 1.205556 0.342691 7 1 0 0.659012 1.274487 -1.384974 8 1 0 1.946524 -0.023327 1.084913 9 1 0 1.137906 -2.278403 0.146799 10 1 0 -1.334337 -2.180732 -0.022600 11 1 0 -1.749075 0.154719 -1.224749 12 1 0 -1.173082 2.154715 0.108503 13 1 0 -2.440515 -0.046448 0.393975 14 1 0 -0.574965 1.157721 1.445538 15 1 0 1.334698 2.049863 0.039158 16 1 0 2.330019 -0.258201 -0.634443 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7082162 4.5509798 2.5510507 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 146.4845791795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.002230 -0.000728 -0.011760 Ang= 1.37 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) = -0.594824597073E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9997 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 0.001282825 -0.001729765 0.000111683 2 6 -0.000161845 0.000863928 0.001013716 3 6 0.000876964 -0.001579290 -0.000105915 4 6 -0.000043598 0.001008393 -0.000263925 5 6 -0.001627376 -0.000000091 -0.000543895 6 6 -0.000216083 0.001619686 0.000214512 7 1 0.000811771 0.000857664 0.000289151 8 1 -0.000520731 0.000257337 0.000889055 9 1 0.000039049 -0.000083669 0.000066980 10 1 -0.000022240 0.000025961 0.000291245 11 1 -0.000366749 0.000449419 0.000229877 12 1 0.001001957 -0.000189604 0.000216234 13 1 0.000326236 -0.000217623 -0.000023652 14 1 -0.000326396 -0.000413825 -0.000190938 15 1 -0.001466227 -0.000615960 -0.001437923 16 1 0.000412444 -0.000252561 -0.000756205 ------------------------------------------------------------------- Cartesian Forces: Max 0.001729765 RMS 0.000743382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001702959 RMS 0.000428467 Search for a local minimum. Step number 62 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 56 58 60 61 62 DE= -4.34D-04 DEPred=-3.46D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 5.6783D-01 9.9296D-01 Trust test= 1.25D+00 RLast= 3.31D-01 DXMaxT set to 5.68D-01 ITU= 1 1 0 -1 0 0 0 -1 1 0 -1 0 0 1 0 0 1 1 -1 -1 ITU= 1 1 1 1 1 1 1 0 0 1 1 1 0 -1 1 1 1 0 -1 1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 1 0 0 0 0 1 0 0 0 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00091 0.00319 0.00768 0.01512 0.01732 Eigenvalues --- 0.02789 0.02957 0.03258 0.03762 0.03878 Eigenvalues --- 0.04320 0.04851 0.06360 0.06687 0.07694 Eigenvalues --- 0.08036 0.08958 0.09678 0.10685 0.11176 Eigenvalues --- 0.11637 0.12813 0.13600 0.14960 0.17948 Eigenvalues --- 0.20993 0.22161 0.23924 0.25685 0.25987 Eigenvalues --- 0.27181 0.28401 0.29639 0.33919 0.39060 Eigenvalues --- 0.49872 0.53947 0.55281 0.62644 0.64162 Eigenvalues --- 0.74465 1.04966 RFO step: Lambda=-1.68299412D-04 EMin= 9.11928639D-04 Quartic linear search produced a step of 0.62794. Iteration 1 RMS(Cart)= 0.04972467 RMS(Int)= 0.00129858 Iteration 2 RMS(Cart)= 0.00154246 RMS(Int)= 0.00036301 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00036301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90926 -0.00044 -0.00237 -0.00087 -0.00339 2.90587 R2 2.89474 0.00076 -0.00300 0.00473 0.00178 2.89651 R3 2.09162 0.00016 0.00021 -0.00086 -0.00065 2.09097 R4 2.08270 0.00170 -0.00057 0.00011 -0.00046 2.08224 R5 2.83783 -0.00020 -0.00140 0.00020 -0.00120 2.83662 R6 2.10045 -0.00098 0.00286 -0.00470 -0.00185 2.09860 R7 2.09573 -0.00018 0.00518 -0.00545 -0.00027 2.09546 R8 2.52457 0.00165 0.00436 -0.00324 0.00120 2.52576 R9 2.05772 0.00005 -0.00033 0.00018 -0.00015 2.05757 R10 2.83371 0.00085 -0.00058 0.00019 -0.00029 2.83342 R11 2.05607 0.00002 0.00042 0.00091 0.00133 2.05739 R12 2.90805 -0.00055 -0.00475 -0.00181 -0.00662 2.90143 R13 2.09746 0.00039 0.00828 -0.00770 0.00058 2.09804 R14 2.09247 -0.00025 -0.00446 0.00651 0.00206 2.09452 R15 2.08989 -0.00097 0.00026 -0.00163 -0.00137 2.08852 R16 2.09166 0.00016 0.00093 0.00023 0.00116 2.09282 A1 1.94103 0.00014 -0.00479 -0.00275 -0.00861 1.93242 A2 1.91862 -0.00048 -0.00320 -0.00221 -0.00542 1.91320 A3 1.91041 0.00065 0.00167 0.00474 0.00697 1.91737 A4 1.91597 -0.00008 -0.00332 0.00166 -0.00142 1.91455 A5 1.93632 -0.00077 0.00414 -0.00526 -0.00084 1.93548 A6 1.83884 0.00055 0.00612 0.00417 0.01015 1.84899 A7 1.97458 0.00022 -0.00263 -0.00565 -0.00972 1.96487 A8 1.92061 -0.00038 -0.00360 0.00212 -0.00126 1.91935 A9 1.90349 0.00034 0.00188 0.00075 0.00315 1.90664 A10 1.89363 0.00000 -0.00104 -0.00391 -0.00454 1.88908 A11 1.91202 0.00000 0.00491 0.00474 0.01007 1.92209 A12 1.85576 -0.00020 0.00074 0.00246 0.00304 1.85880 A13 2.15973 -0.00026 -0.00416 -0.00122 -0.00648 2.15324 A14 2.00153 0.00006 0.00290 0.00041 0.00386 2.00539 A15 2.12180 0.00020 0.00127 0.00082 0.00264 2.12444 A16 2.14413 0.00004 0.00504 0.00408 0.00809 2.15222 A17 2.12645 0.00003 -0.00209 -0.00115 -0.00277 2.12368 A18 2.01255 -0.00006 -0.00298 -0.00295 -0.00545 2.00710 A19 1.94902 -0.00033 0.00222 0.00900 0.01003 1.95904 A20 1.89488 0.00010 0.00106 -0.00132 0.00002 1.89491 A21 1.93167 0.00007 -0.00085 -0.00544 -0.00594 1.92573 A22 1.91594 0.00008 0.00603 -0.00186 0.00436 1.92029 A23 1.91819 0.00023 -0.00656 0.00097 -0.00515 1.91304 A24 1.85144 -0.00013 -0.00187 -0.00197 -0.00397 1.84747 A25 1.92100 0.00049 0.00698 0.00258 0.00871 1.92971 A26 1.93257 -0.00003 -0.00356 0.00043 -0.00290 1.92967 A27 1.91867 -0.00057 0.00207 -0.00362 -0.00129 1.91738 A28 1.92682 -0.00040 -0.00028 -0.00155 -0.00133 1.92549 A29 1.90666 0.00042 -0.00333 0.00377 0.00042 1.90708 A30 1.85702 0.00009 -0.00220 -0.00174 -0.00408 1.85294 D1 0.69160 -0.00023 0.03232 0.03928 0.07160 0.76320 D2 -1.42969 -0.00011 0.03815 0.04668 0.08493 -1.34476 D3 2.82413 0.00016 0.03820 0.04207 0.08016 2.90429 D4 -1.43403 0.00010 0.04202 0.04052 0.08266 -1.35137 D5 2.72787 0.00022 0.04785 0.04792 0.09599 2.82386 D6 0.69850 0.00049 0.04789 0.04331 0.09122 0.78972 D7 2.83732 -0.00067 0.03550 0.03405 0.06954 2.90686 D8 0.71603 -0.00054 0.04133 0.04145 0.08286 0.79889 D9 -1.31333 -0.00027 0.04137 0.03685 0.07809 -1.23524 D10 -1.04161 0.00001 -0.00615 -0.00119 -0.00684 -1.04845 D11 3.10629 0.00022 -0.00817 -0.00127 -0.00912 3.09717 D12 1.05937 0.00048 -0.00459 0.00281 -0.00159 1.05778 D13 1.08556 -0.00055 -0.01576 -0.00467 -0.02024 1.06532 D14 -1.04973 -0.00034 -0.01778 -0.00476 -0.02252 -1.07225 D15 -3.09665 -0.00008 -0.01420 -0.00067 -0.01499 -3.11164 D16 3.11082 -0.00037 -0.00786 -0.00167 -0.00919 3.10163 D17 0.97553 -0.00017 -0.00987 -0.00176 -0.01146 0.96406 D18 -1.07139 0.00009 -0.00629 0.00233 -0.00394 -1.07533 D19 -0.18778 -0.00003 -0.03523 -0.04133 -0.07642 -0.26420 D20 2.97078 0.00013 -0.03609 -0.04173 -0.07772 2.89306 D21 1.94862 -0.00037 -0.04237 -0.04520 -0.08760 1.86102 D22 -1.17600 -0.00021 -0.04323 -0.04560 -0.08889 -1.26490 D23 -2.31554 -0.00061 -0.03941 -0.04186 -0.08105 -2.39659 D24 0.84302 -0.00046 -0.04027 -0.04227 -0.08234 0.76068 D25 0.02603 -0.00003 0.00352 0.00028 0.00389 0.02992 D26 -3.12656 -0.00001 -0.00458 -0.00196 -0.00645 -3.13302 D27 -3.13366 -0.00020 0.00445 0.00070 0.00527 -3.12838 D28 -0.00307 -0.00018 -0.00364 -0.00153 -0.00507 -0.00814 D29 -0.37128 0.00018 0.02842 0.03853 0.06706 -0.30421 D30 1.74349 0.00013 0.03801 0.04102 0.07897 1.82246 D31 -2.51433 0.00007 0.03590 0.03484 0.07092 -2.44341 D32 2.78065 0.00016 0.03604 0.04063 0.07677 2.85742 D33 -1.38777 0.00011 0.04562 0.04312 0.08868 -1.29909 D34 0.63760 0.00005 0.04351 0.03694 0.08063 0.71823 D35 0.86411 -0.00030 -0.02487 -0.03739 -0.06231 0.80180 D36 3.00279 -0.00028 -0.02485 -0.03614 -0.06098 2.94181 D37 -1.24411 -0.00016 -0.02967 -0.03691 -0.06645 -1.31056 D38 -1.23838 -0.00025 -0.03162 -0.04034 -0.07195 -1.31033 D39 0.90030 -0.00024 -0.03159 -0.03909 -0.07062 0.82968 D40 2.93659 -0.00012 -0.03642 -0.03986 -0.07609 2.86050 D41 3.01483 -0.00027 -0.02910 -0.03743 -0.06667 2.94816 D42 -1.12967 -0.00026 -0.02907 -0.03618 -0.06534 -1.19502 D43 0.90662 -0.00014 -0.03390 -0.03695 -0.07081 0.83580 Item Value Threshold Converged? Maximum Force 0.001703 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.169559 0.001800 NO RMS Displacement 0.049709 0.001200 NO Predicted change in Energy=-1.705982D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058246 -0.152260 0.183845 2 6 0 0.438095 -0.320666 -0.127919 3 6 0 1.204408 0.962196 0.014425 4 6 0 0.621540 2.163026 0.083037 5 6 0 -0.864798 2.359304 0.062762 6 6 0 -1.607160 1.123297 -0.465022 7 1 0 -1.206672 -0.106947 1.279402 8 1 0 0.569801 -0.690728 -1.166663 9 1 0 2.286914 0.848765 0.043468 10 1 0 1.205087 3.077199 0.178352 11 1 0 -1.204328 2.595535 1.093068 12 1 0 -2.692211 1.218151 -0.277589 13 1 0 -1.128343 3.242522 -0.552838 14 1 0 -1.487947 1.067282 -1.564634 15 1 0 -1.614413 -1.038975 -0.160450 16 1 0 0.865366 -1.096415 0.539348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537723 0.000000 3 C 2.527907 1.501077 0.000000 4 C 2.862235 2.499376 1.336576 0.000000 5 C 2.521912 2.985988 2.497170 1.499379 0.000000 6 C 1.532770 2.526209 2.856700 2.519624 1.535373 7 H 1.106494 2.175198 2.925156 3.150623 2.771189 8 H 2.182740 1.110532 2.128345 3.115820 3.587792 9 H 3.494545 2.194328 1.088820 2.121866 3.495052 10 H 3.943617 3.496794 2.121347 1.088726 2.193891 11 H 2.898000 3.562666 3.103752 2.130968 1.110233 12 H 2.181923 3.491299 3.915919 3.464648 2.181171 13 H 3.474501 3.915429 3.311102 2.152147 1.108374 14 H 2.174651 2.774921 3.123019 2.892302 2.169344 15 H 1.101873 2.174813 3.461360 3.913001 3.487126 16 H 2.172117 1.108870 2.151365 3.300246 3.893918 6 7 8 9 10 6 C 0.000000 7 H 2.171845 0.000000 8 H 2.919271 3.078943 0.000000 9 H 3.936717 3.827017 2.604407 0.000000 10 H 3.484307 4.143390 4.050917 2.480818 0.000000 11 H 2.181147 2.708899 4.365024 4.042479 2.621829 12 H 1.105199 2.527238 3.882652 5.003120 4.341990 13 H 2.174417 3.818663 4.327924 4.213031 2.450891 14 H 1.107473 3.089737 2.735563 4.108932 3.785525 15 H 2.183630 1.762981 2.429923 4.338835 5.000725 16 H 3.471205 2.412481 1.778318 2.459760 4.202949 11 12 13 14 15 11 H 0.000000 12 H 2.447382 0.000000 13 H 1.770133 2.572844 0.000000 14 H 3.078859 1.769039 2.425843 0.000000 15 H 3.866411 2.503994 4.326829 2.534571 0.000000 16 H 4.268575 4.322146 4.898379 3.827063 2.577269 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 0.703915 1.192010 -0.309469 2 6 0 1.489920 -0.061934 0.108162 3 6 0 0.658337 -1.310144 0.047556 4 6 0 -0.675317 -1.301519 -0.040351 5 6 0 -1.486846 -0.043630 -0.125627 6 6 0 -0.692746 1.191857 0.321975 7 1 0 0.614760 1.224550 -1.411885 8 1 0 1.866447 0.054741 1.146380 9 1 0 1.222875 -2.239917 0.096002 10 1 0 -1.252016 -2.224322 -0.074681 11 1 0 -1.831057 0.084724 -1.173320 12 1 0 -1.238580 2.115646 0.057131 13 1 0 -2.406526 -0.136353 0.485996 14 1 0 -0.606423 1.190519 1.426077 15 1 0 1.264019 2.097054 -0.024333 16 1 0 2.382921 -0.166481 -0.540846 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7180190 4.5496379 2.5522251 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 146.5176721240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 0.003432 -0.000184 -0.016985 Ang= 1.99 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) = -0.612834640987E-02 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9997 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 0.001002072 -0.000337470 0.000150272 2 6 0.000257792 0.000150210 0.000687416 3 6 0.000494299 -0.000609338 0.000353211 4 6 0.000976038 0.000798914 0.000349012 5 6 -0.000750213 0.001437934 -0.000101278 6 6 -0.001331249 -0.000056305 -0.000805483 7 1 0.000124529 0.000325976 0.000451417 8 1 -0.000228556 -0.000630899 0.000353023 9 1 -0.000160523 0.000052500 -0.000067939 10 1 -0.000009731 -0.000064723 -0.000090182 11 1 -0.000236509 -0.000012773 0.000178977 12 1 0.000346093 -0.000113787 0.000305700 13 1 0.000385555 -0.000022979 0.000136933 14 1 -0.000134176 -0.000523273 -0.000027657 15 1 -0.001201065 -0.000649041 -0.001019783 16 1 0.000465645 0.000255055 -0.000853640 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437934 RMS 0.000556316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001447185 RMS 0.000363410 Search for a local minimum. Step number 63 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 62 63 DE= -1.80D-04 DEPred=-1.71D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.27D-01 DXNew= 9.5498D-01 1.2802D+00 Trust test= 1.06D+00 RLast= 4.27D-01 DXMaxT set to 9.55D-01 ITU= 1 1 1 0 -1 0 0 0 -1 1 0 -1 0 0 1 0 0 1 1 -1 ITU= -1 1 1 1 1 1 1 1 0 0 1 1 1 0 -1 1 1 1 0 -1 ITU= 1 0 0 0 -1 0 -1 0 -1 0 0 1 0 0 0 0 1 0 0 0 ITU= 0 1 0 Eigenvalues --- 0.00116 0.00263 0.00772 0.01513 0.01730 Eigenvalues --- 0.02795 0.02957 0.03252 0.03742 0.03872 Eigenvalues --- 0.04280 0.04854 0.06365 0.06625 0.07750 Eigenvalues --- 0.08024 0.08947 0.09587 0.10422 0.11107 Eigenvalues --- 0.11633 0.12704 0.13199 0.14906 0.18131 Eigenvalues --- 0.20936 0.22166 0.23911 0.25688 0.26036 Eigenvalues --- 0.27120 0.28275 0.29272 0.33921 0.38807 Eigenvalues --- 0.49944 0.53683 0.55449 0.62828 0.63906 Eigenvalues --- 0.75064 1.03985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 RFO step: Lambda=-1.78235214D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13944 -0.13944 Iteration 1 RMS(Cart)= 0.00972589 RMS(Int)= 0.00007646 Iteration 2 RMS(Cart)= 0.00006730 RMS(Int)= 0.00005076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90587 0.00056 -0.00047 -0.00038 -0.00087 2.90501 R2 2.89651 0.00064 0.00025 0.00163 0.00188 2.89839 R3 2.09097 0.00044 -0.00009 0.00148 0.00139 2.09236 R4 2.08224 0.00145 -0.00006 0.00188 0.00182 2.08406 R5 2.83662 0.00040 -0.00017 -0.00014 -0.00029 2.83633 R6 2.09860 -0.00015 -0.00026 0.00003 -0.00023 2.09837 R7 2.09546 -0.00051 -0.00004 0.00040 0.00037 2.09583 R8 2.52576 0.00088 0.00017 0.00073 0.00091 2.52667 R9 2.05757 -0.00017 -0.00002 -0.00029 -0.00031 2.05726 R10 2.83342 0.00115 -0.00004 0.00079 0.00075 2.83417 R11 2.05739 -0.00007 0.00019 -0.00038 -0.00020 2.05719 R12 2.90143 0.00144 -0.00092 -0.00026 -0.00120 2.90023 R13 2.09804 0.00024 0.00008 0.00068 0.00076 2.09880 R14 2.09452 -0.00019 0.00029 -0.00116 -0.00087 2.09365 R15 2.08852 -0.00030 -0.00019 0.00028 0.00008 2.08861 R16 2.09282 0.00004 0.00016 0.00006 0.00022 2.09304 A1 1.93242 0.00023 -0.00120 0.00518 0.00383 1.93625 A2 1.91320 -0.00019 -0.00076 -0.00029 -0.00103 1.91217 A3 1.91737 0.00040 0.00097 -0.00082 0.00023 1.91761 A4 1.91455 -0.00011 -0.00020 -0.00187 -0.00203 1.91252 A5 1.93548 -0.00060 -0.00012 -0.00648 -0.00655 1.92893 A6 1.84899 0.00027 0.00142 0.00421 0.00559 1.85459 A7 1.96487 -0.00004 -0.00135 0.00219 0.00067 1.96553 A8 1.91935 -0.00031 -0.00018 -0.00121 -0.00136 1.91799 A9 1.90664 0.00061 0.00044 0.00096 0.00146 1.90810 A10 1.88908 0.00041 -0.00063 0.00167 0.00108 1.89016 A11 1.92209 -0.00031 0.00140 -0.00152 -0.00007 1.92202 A12 1.85880 -0.00038 0.00042 -0.00235 -0.00195 1.85685 A13 2.15324 0.00025 -0.00090 0.00127 0.00023 2.15347 A14 2.00539 -0.00009 0.00054 -0.00034 0.00027 2.00566 A15 2.12444 -0.00016 0.00037 -0.00089 -0.00046 2.12398 A16 2.15222 -0.00014 0.00113 0.00094 0.00193 2.15415 A17 2.12368 0.00004 -0.00039 -0.00045 -0.00077 2.12292 A18 2.00710 0.00010 -0.00076 -0.00042 -0.00112 2.00599 A19 1.95904 -0.00015 0.00140 0.00133 0.00254 1.96158 A20 1.89491 0.00008 0.00000 0.00013 0.00017 1.89508 A21 1.92573 -0.00012 -0.00083 -0.00131 -0.00207 1.92366 A22 1.92029 -0.00014 0.00061 0.00068 0.00132 1.92162 A23 1.91304 0.00034 -0.00072 -0.00042 -0.00107 1.91197 A24 1.84747 -0.00002 -0.00055 -0.00051 -0.00109 1.84638 A25 1.92971 -0.00006 0.00121 0.00500 0.00606 1.93577 A26 1.92967 0.00006 -0.00041 -0.00258 -0.00294 1.92673 A27 1.91738 -0.00043 -0.00018 -0.00294 -0.00310 1.91428 A28 1.92549 -0.00010 -0.00019 -0.00242 -0.00253 1.92296 A29 1.90708 0.00047 0.00006 0.00374 0.00381 1.91089 A30 1.85294 0.00006 -0.00057 -0.00101 -0.00161 1.85133 D1 0.76320 0.00007 0.00998 -0.01464 -0.00467 0.75854 D2 -1.34476 -0.00020 0.01184 -0.01739 -0.00554 -1.35030 D3 2.90429 0.00009 0.01118 -0.01441 -0.00325 2.90104 D4 -1.35137 0.00019 0.01153 -0.01546 -0.00392 -1.35528 D5 2.82386 -0.00008 0.01338 -0.01820 -0.00479 2.81907 D6 0.78972 0.00020 0.01272 -0.01523 -0.00250 0.78722 D7 2.90686 -0.00026 0.00970 -0.01990 -0.01021 2.89664 D8 0.79889 -0.00053 0.01155 -0.02265 -0.01108 0.78781 D9 -1.23524 -0.00024 0.01089 -0.01967 -0.00880 -1.24404 D10 -1.04845 0.00001 -0.00095 0.01473 0.01384 -1.03461 D11 3.09717 0.00014 -0.00127 0.01615 0.01493 3.11209 D12 1.05778 0.00029 -0.00022 0.02069 0.02048 1.07826 D13 1.06532 -0.00015 -0.00282 0.01649 0.01369 1.07901 D14 -1.07225 -0.00002 -0.00314 0.01791 0.01477 -1.05748 D15 -3.11164 0.00012 -0.00209 0.02245 0.02032 -3.09131 D16 3.10163 -0.00024 -0.00128 0.01665 0.01542 3.11705 D17 0.96406 -0.00011 -0.00160 0.01807 0.01651 0.98057 D18 -1.07533 0.00003 -0.00055 0.02262 0.02206 -1.05326 D19 -0.26420 0.00007 -0.01066 0.01063 -0.00001 -0.26422 D20 2.89306 0.00017 -0.01084 0.00794 -0.00288 2.89018 D21 1.86102 -0.00007 -0.01221 0.01167 -0.00055 1.86048 D22 -1.26490 0.00003 -0.01240 0.00898 -0.00342 -1.26831 D23 -2.39659 -0.00046 -0.01130 0.00897 -0.00231 -2.39889 D24 0.76068 -0.00037 -0.01148 0.00628 -0.00518 0.75550 D25 0.02992 -0.00010 0.00054 -0.00665 -0.00609 0.02383 D26 -3.13302 0.00002 -0.00090 -0.00260 -0.00348 -3.13650 D27 -3.12838 -0.00020 0.00074 -0.00378 -0.00302 -3.13141 D28 -0.00814 -0.00008 -0.00071 0.00027 -0.00042 -0.00855 D29 -0.30421 0.00018 0.00935 0.00657 0.01593 -0.28828 D30 1.82246 -0.00003 0.01101 0.00837 0.01938 1.84184 D31 -2.44341 -0.00006 0.00989 0.00712 0.01703 -2.42637 D32 2.85742 0.00008 0.01070 0.00276 0.01349 2.87091 D33 -1.29909 -0.00013 0.01237 0.00457 0.01693 -1.28216 D34 0.71823 -0.00017 0.01124 0.00332 0.01459 0.73282 D35 0.80180 -0.00023 -0.00869 -0.01080 -0.01950 0.78230 D36 2.94181 -0.00026 -0.00850 -0.01233 -0.02084 2.92097 D37 -1.31056 0.00003 -0.00927 -0.01275 -0.02200 -1.33256 D38 -1.31033 -0.00014 -0.01003 -0.01233 -0.02235 -1.33268 D39 0.82968 -0.00017 -0.00985 -0.01385 -0.02369 0.80599 D40 2.86050 0.00012 -0.01061 -0.01427 -0.02486 2.83564 D41 2.94816 -0.00024 -0.00930 -0.01186 -0.02118 2.92698 D42 -1.19502 -0.00027 -0.00911 -0.01339 -0.02252 -1.21753 D43 0.83580 0.00002 -0.00987 -0.01381 -0.02368 0.81212 Item Value Threshold Converged? Maximum Force 0.001447 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.040031 0.001800 NO RMS Displacement 0.009722 0.001200 NO Predicted change in Energy=-2.699263D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056146 -0.155217 0.181085 2 6 0 0.440467 -0.321172 -0.128408 3 6 0 1.205749 0.961740 0.017374 4 6 0 0.622156 2.162680 0.087267 5 6 0 -0.864033 2.361938 0.057686 6 6 0 -1.609672 1.123993 -0.458965 7 1 0 -1.205858 -0.116313 1.277457 8 1 0 0.572810 -0.689926 -1.167405 9 1 0 2.288028 0.848923 0.050724 10 1 0 1.205748 3.076084 0.188301 11 1 0 -1.207746 2.614151 1.083241 12 1 0 -2.692054 1.218761 -0.256405 13 1 0 -1.120459 3.238003 -0.570188 14 1 0 -1.507869 1.064247 -1.560246 15 1 0 -1.612798 -1.037978 -0.175451 16 1 0 0.868770 -1.098631 0.536526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537263 0.000000 3 C 2.527956 1.500923 0.000000 4 C 2.863241 2.499810 1.337058 0.000000 5 C 2.527490 2.989219 2.499235 1.499778 0.000000 6 C 1.533764 2.529987 2.860038 2.521566 1.534736 7 H 1.107230 2.174583 2.926748 3.154679 2.783238 8 H 2.181247 1.110410 2.128923 3.116729 3.588766 9 H 3.494108 2.194240 1.088654 2.121892 3.496391 10 H 3.944303 3.496757 2.121242 1.088621 2.193412 11 H 2.916550 3.577823 3.113116 2.131743 1.110636 12 H 2.180690 3.492916 3.915850 3.463103 2.178800 13 H 3.475987 3.911442 3.307241 2.150645 1.107912 14 H 2.173334 2.786675 3.140560 2.908241 2.171689 15 H 1.102836 2.175298 3.461251 3.912576 3.489188 16 H 2.172940 1.109064 2.151326 3.301334 3.899671 6 7 8 9 10 6 C 0.000000 7 H 2.171769 0.000000 8 H 2.924964 3.077344 0.000000 9 H 3.940496 3.826721 2.606505 0.000000 10 H 3.486575 4.146505 4.052331 2.480021 0.000000 11 H 2.181860 2.737363 4.376381 4.050007 2.615196 12 H 1.105243 2.518717 3.890032 5.003231 4.340539 13 H 2.172726 3.830473 4.318849 4.208446 2.452094 14 H 1.107590 3.088283 2.749668 4.129216 3.803765 15 H 2.180483 1.768052 2.425283 4.339123 5.000203 16 H 3.474727 2.412055 1.777080 2.458305 4.202745 11 12 13 14 15 11 H 0.000000 12 H 2.438224 0.000000 13 H 1.769361 2.577927 0.000000 14 H 3.079010 1.768098 2.419817 0.000000 15 H 3.884124 2.502842 4.322294 2.519527 0.000000 16 H 4.289005 4.321864 4.897779 3.837044 2.582396 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 0.700718 1.195375 -0.307856 2 6 0 1.491386 -0.055204 0.109369 3 6 0 0.666072 -1.307301 0.047077 4 6 0 -0.668004 -1.305454 -0.042144 5 6 0 -1.489029 -0.052772 -0.119863 6 6 0 -0.701071 1.190536 0.314556 7 1 0 0.616612 1.229704 -1.411353 8 1 0 1.866389 0.063868 1.147735 9 1 0 1.235003 -2.234349 0.092549 10 1 0 -1.238948 -2.231532 -0.080845 11 1 0 -1.850228 0.069458 -1.162987 12 1 0 -1.250418 2.107485 0.033512 13 1 0 -2.398841 -0.151932 0.504541 14 1 0 -0.618891 1.208641 1.418944 15 1 0 1.252011 2.103486 -0.011788 16 1 0 2.386880 -0.155904 -0.537140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7163839 4.5424613 2.5466044 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 146.4685249169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000561 0.000050 -0.002633 Ang= 0.31 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) = -0.616067259025E-02 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9997 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 0.000475855 0.000245046 0.000412340 2 6 0.000234554 0.000166128 0.000333082 3 6 -0.000054734 -0.000015564 0.000616451 4 6 0.000953759 0.000156194 0.000103581 5 6 -0.000098251 0.001104783 0.000240085 6 6 -0.001341953 -0.000748028 -0.000848040 7 1 0.000071436 0.000076076 0.000010999 8 1 -0.000108752 -0.000550207 0.000198829 9 1 -0.000097423 0.000041933 -0.000074420 10 1 0.000036506 -0.000006246 -0.000102149 11 1 -0.000147670 -0.000253230 0.000012090 12 1 0.000178257 -0.000129837 0.000255995 13 1 0.000285158 0.000264484 -0.000030027 14 1 0.000137892 -0.000182943 0.000075919 15 1 -0.000839111 -0.000536487 -0.000422607 16 1 0.000314477 0.000367900 -0.000782129 ------------------------------------------------------------------- Cartesian Forces: Max 0.001341953 RMS 0.000436996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001429249 RMS 0.000269094 Search for a local minimum. Step number 64 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 62 63 64 DE= -3.23D-05 DEPred=-2.70D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.74D-02 DXNew= 1.6061D+00 2.9215D-01 Trust test= 1.20D+00 RLast= 9.74D-02 DXMaxT set to 9.55D-01 ITU= 1 1 1 1 0 -1 0 0 0 -1 1 0 -1 0 0 1 0 0 1 1 ITU= -1 -1 1 1 1 1 1 1 1 0 0 1 1 1 0 -1 1 1 1 0 ITU= -1 1 0 0 0 -1 0 -1 0 -1 0 0 1 0 0 0 0 1 0 0 ITU= 0 0 1 0 Eigenvalues --- 0.00099 0.00330 0.00765 0.01509 0.01740 Eigenvalues --- 0.02802 0.02955 0.03258 0.03717 0.03856 Eigenvalues --- 0.04183 0.04882 0.06420 0.06637 0.07805 Eigenvalues --- 0.08072 0.08932 0.08970 0.10133 0.11063 Eigenvalues --- 0.11633 0.12720 0.13107 0.14887 0.17611 Eigenvalues --- 0.20804 0.22378 0.23918 0.25695 0.26226 Eigenvalues --- 0.27128 0.27548 0.29409 0.33853 0.38534 Eigenvalues --- 0.50009 0.53101 0.55592 0.62060 0.64027 Eigenvalues --- 0.72787 0.99465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 RFO step: Lambda=-9.97358195D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16092 -0.05889 -0.10203 Iteration 1 RMS(Cart)= 0.00931626 RMS(Int)= 0.00006443 Iteration 2 RMS(Cart)= 0.00005611 RMS(Int)= 0.00004756 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90501 0.00052 -0.00049 -0.00010 -0.00060 2.90441 R2 2.89839 0.00021 0.00048 0.00161 0.00210 2.90050 R3 2.09236 0.00000 0.00016 -0.00014 0.00001 2.09237 R4 2.08406 0.00099 0.00025 0.00122 0.00146 2.08552 R5 2.83633 0.00023 -0.00017 -0.00031 -0.00047 2.83587 R6 2.09837 -0.00002 -0.00023 0.00081 0.00059 2.09896 R7 2.09583 -0.00061 0.00003 -0.00103 -0.00100 2.09483 R8 2.52667 -0.00003 0.00027 -0.00032 -0.00004 2.52664 R9 2.05726 -0.00010 -0.00007 -0.00017 -0.00023 2.05703 R10 2.83417 0.00070 0.00009 0.00139 0.00148 2.83565 R11 2.05719 0.00000 0.00010 -0.00035 -0.00025 2.05695 R12 2.90023 0.00143 -0.00087 0.00263 0.00175 2.90198 R13 2.09880 0.00000 0.00018 -0.00019 -0.00001 2.09879 R14 2.09365 0.00016 0.00007 -0.00033 -0.00026 2.09339 R15 2.08861 -0.00014 -0.00013 0.00001 -0.00012 2.08849 R16 2.09304 -0.00005 0.00015 -0.00064 -0.00049 2.09255 A1 1.93625 -0.00002 -0.00026 -0.00122 -0.00160 1.93465 A2 1.91217 -0.00008 -0.00072 0.00004 -0.00067 1.91150 A3 1.91761 0.00031 0.00075 0.00260 0.00341 1.92101 A4 1.91252 0.00004 -0.00047 0.00062 0.00018 1.91270 A5 1.92893 -0.00030 -0.00114 -0.00207 -0.00317 1.92576 A6 1.85459 0.00004 0.00194 0.00010 0.00202 1.85660 A7 1.96553 0.00005 -0.00088 -0.00105 -0.00210 1.96343 A8 1.91799 -0.00021 -0.00035 0.00049 0.00017 1.91817 A9 1.90810 0.00046 0.00056 0.00135 0.00196 1.91006 A10 1.89016 0.00035 -0.00029 0.00062 0.00037 1.89053 A11 1.92202 -0.00037 0.00102 0.00056 0.00162 1.92364 A12 1.85685 -0.00030 0.00000 -0.00203 -0.00206 1.85479 A13 2.15347 0.00030 -0.00062 0.00075 -0.00001 2.15347 A14 2.00566 -0.00012 0.00044 -0.00022 0.00029 2.00595 A15 2.12398 -0.00018 0.00020 -0.00057 -0.00031 2.12367 A16 2.15415 -0.00020 0.00113 -0.00114 -0.00014 2.15400 A17 2.12292 0.00006 -0.00041 0.00047 0.00014 2.12305 A18 2.00599 0.00014 -0.00074 0.00070 0.00003 2.00602 A19 1.96158 0.00002 0.00143 0.00146 0.00272 1.96430 A20 1.89508 0.00010 0.00003 -0.00139 -0.00131 1.89376 A21 1.92366 -0.00021 -0.00094 -0.00039 -0.00128 1.92238 A22 1.92162 -0.00027 0.00066 -0.00196 -0.00127 1.92034 A23 1.91197 0.00030 -0.00070 0.00182 0.00119 1.91316 A24 1.84638 0.00006 -0.00058 0.00034 -0.00026 1.84612 A25 1.93577 -0.00020 0.00186 -0.00124 0.00048 1.93625 A26 1.92673 0.00001 -0.00077 0.00099 0.00026 1.92699 A27 1.91428 -0.00012 -0.00063 -0.00214 -0.00273 1.91155 A28 1.92296 0.00006 -0.00054 0.00036 -0.00011 1.92285 A29 1.91089 0.00019 0.00066 0.00120 0.00187 1.91276 A30 1.85133 0.00009 -0.00068 0.00092 0.00021 1.85154 D1 0.75854 0.00019 0.00655 0.00834 0.01489 0.77343 D2 -1.35030 -0.00014 0.00777 0.00792 0.01570 -1.33460 D3 2.90104 0.00008 0.00765 0.00931 0.01695 2.91798 D4 -1.35528 0.00020 0.00780 0.00833 0.01614 -1.33914 D5 2.81907 -0.00013 0.00902 0.00790 0.01695 2.83602 D6 0.78722 0.00009 0.00890 0.00929 0.01820 0.80542 D7 2.89664 0.00002 0.00545 0.00669 0.01213 2.90877 D8 0.78781 -0.00032 0.00667 0.00626 0.01294 0.80075 D9 -1.24404 -0.00010 0.00655 0.00765 0.01418 -1.22986 D10 -1.03461 0.00004 0.00153 -0.00174 -0.00015 -1.03476 D11 3.11209 0.00011 0.00147 -0.00204 -0.00052 3.11157 D12 1.07826 0.00007 0.00313 -0.00246 0.00069 1.07895 D13 1.07901 -0.00004 0.00014 -0.00207 -0.00191 1.07710 D14 -1.05748 0.00003 0.00008 -0.00236 -0.00228 -1.05976 D15 -3.09131 -0.00001 0.00174 -0.00279 -0.00107 -3.09238 D16 3.11705 -0.00014 0.00154 -0.00279 -0.00121 3.11585 D17 0.98057 -0.00007 0.00149 -0.00308 -0.00158 0.97899 D18 -1.05326 -0.00011 0.00315 -0.00351 -0.00037 -1.05363 D19 -0.26422 -0.00002 -0.00780 -0.00894 -0.01673 -0.28094 D20 2.89018 0.00007 -0.00839 -0.00599 -0.01436 2.87582 D21 1.86048 0.00000 -0.00903 -0.00857 -0.01760 1.84287 D22 -1.26831 0.00008 -0.00962 -0.00561 -0.01524 -1.28355 D23 -2.39889 -0.00037 -0.00864 -0.01035 -0.01897 -2.41786 D24 0.75550 -0.00029 -0.00923 -0.00739 -0.01660 0.73890 D25 0.02383 -0.00008 -0.00058 0.00309 0.00252 0.02636 D26 -3.13650 0.00000 -0.00122 0.00542 0.00421 -3.13229 D27 -3.13141 -0.00016 0.00005 -0.00006 0.00001 -3.13140 D28 -0.00855 -0.00009 -0.00058 0.00227 0.00170 -0.00686 D29 -0.28828 0.00014 0.00941 0.00311 0.01253 -0.27575 D30 1.84184 -0.00011 0.01118 0.00062 0.01178 1.85362 D31 -2.42637 -0.00011 0.00998 0.00002 0.01003 -2.41634 D32 2.87091 0.00007 0.01000 0.00092 0.01094 2.88185 D33 -1.28216 -0.00018 0.01177 -0.00157 0.01019 -1.27197 D34 0.73282 -0.00017 0.01057 -0.00216 0.00844 0.74125 D35 0.78230 -0.00008 -0.00949 -0.00360 -0.01310 0.76920 D36 2.92097 -0.00017 -0.00957 -0.00294 -0.01252 2.90845 D37 -1.33256 0.00008 -0.01032 -0.00092 -0.01123 -1.34379 D38 -1.33268 -0.00003 -0.01094 -0.00144 -0.01237 -1.34505 D39 0.80599 -0.00012 -0.01102 -0.00078 -0.01178 0.79420 D40 2.83564 0.00012 -0.01176 0.00124 -0.01050 2.82515 D41 2.92698 -0.00012 -0.01021 -0.00178 -0.01201 2.91498 D42 -1.21753 -0.00021 -0.01029 -0.00112 -0.01142 -1.22896 D43 0.81212 0.00003 -0.01104 0.00090 -0.01014 0.80198 Item Value Threshold Converged? Maximum Force 0.001429 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.035872 0.001800 NO RMS Displacement 0.009317 0.001200 NO Predicted change in Energy=-1.264511D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054053 -0.155985 0.184502 2 6 0 0.440601 -0.320398 -0.133589 3 6 0 1.205650 0.960896 0.024568 4 6 0 0.622708 2.162229 0.092749 5 6 0 -0.863803 2.362943 0.051752 6 6 0 -1.611701 1.121989 -0.457105 7 1 0 -1.196269 -0.113041 1.281728 8 1 0 0.567992 -0.676443 -1.177957 9 1 0 2.287427 0.847257 0.066312 10 1 0 1.206263 3.074896 0.199110 11 1 0 -1.212431 2.624898 1.073194 12 1 0 -2.693081 1.217083 -0.249750 13 1 0 -1.113664 3.234649 -0.584536 14 1 0 -1.515103 1.055776 -1.558226 15 1 0 -1.615444 -1.038449 -0.167704 16 1 0 0.872000 -1.107017 0.517543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536946 0.000000 3 C 2.525719 1.500675 0.000000 4 C 2.862527 2.499565 1.337038 0.000000 5 C 2.529588 2.989338 2.499822 1.500561 0.000000 6 C 1.534877 2.529245 2.862765 2.525277 1.535661 7 H 1.107237 2.173813 2.915991 3.146300 2.784577 8 H 2.181331 1.110721 2.129214 3.110586 3.577722 9 H 3.490839 2.194117 1.088531 2.121589 3.496823 10 H 3.943074 3.496419 2.121193 1.088490 2.194029 11 H 2.923724 3.586587 3.116991 2.131448 1.110633 12 H 2.181812 3.492464 3.916756 3.464832 2.179485 13 H 3.477265 3.906079 3.304569 2.150300 1.107774 14 H 2.172103 2.783562 3.149084 2.918937 2.173685 15 H 1.103609 2.178091 3.463079 3.914269 3.490357 16 H 2.173720 1.108534 2.151885 3.306140 3.907761 6 7 8 9 10 6 C 0.000000 7 H 2.172883 0.000000 8 H 2.916341 3.078976 0.000000 9 H 3.943684 3.812552 2.612724 0.000000 10 H 3.490757 4.136081 4.046757 2.479703 0.000000 11 H 2.181735 2.745916 4.374522 4.052509 2.610862 12 H 1.105180 2.520932 3.883505 5.004211 4.342560 13 H 2.174308 3.833640 4.298460 4.206027 2.453911 14 H 1.107331 3.087576 2.735776 4.140270 3.817186 15 H 2.179738 1.770011 2.432911 4.340859 5.001619 16 H 3.476661 2.418616 1.775538 2.454839 4.207318 11 12 13 14 15 11 H 0.000000 12 H 2.434019 0.000000 13 H 1.769073 2.584030 0.000000 14 H 3.078656 1.767983 2.420065 0.000000 15 H 3.888748 2.501091 4.322604 2.515829 0.000000 16 H 4.310544 4.324347 4.899745 3.832068 2.581016 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 0.699428 1.194559 -0.312680 2 6 0 1.490484 -0.051549 0.115865 3 6 0 0.669616 -1.305732 0.043570 4 6 0 -0.664530 -1.307770 -0.044292 5 6 0 -1.490037 -0.056597 -0.113510 6 6 0 -0.703232 1.192156 0.310526 7 1 0 0.615202 1.217826 -1.416464 8 1 0 1.851215 0.069934 1.159329 9 1 0 1.241314 -2.231219 0.082743 10 1 0 -1.232600 -2.235304 -0.086546 11 1 0 -1.862164 0.063123 -1.153074 12 1 0 -1.254394 2.105826 0.022690 13 1 0 -2.393160 -0.159892 0.519626 14 1 0 -0.617858 1.220234 1.414204 15 1 0 1.246278 2.108348 -0.023032 16 1 0 2.395800 -0.149278 -0.516353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7135753 4.5417743 2.5456004 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 146.4535747033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000752 0.000049 -0.001079 Ang= 0.15 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) = -0.617381163559E-02 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 0.9997 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 -0.000099847 0.000650483 0.000157467 2 6 0.000051217 -0.000042832 0.000082114 3 6 0.000116471 0.000104087 0.000420133 4 6 0.000301840 -0.000034843 -0.000142295 5 6 0.000105561 0.000667070 0.000300170 6 6 -0.000665755 -0.000754088 -0.000447629 7 1 -0.000030073 -0.000012064 -0.000065120 8 1 -0.000125041 -0.000454838 0.000242170 9 1 -0.000017028 0.000026920 -0.000041236 10 1 0.000000192 0.000030266 -0.000000265 11 1 -0.000173557 -0.000256546 0.000018886 12 1 0.000252131 -0.000111961 0.000290994 13 1 0.000194235 0.000172451 -0.000130409 14 1 0.000158596 0.000074561 -0.000002841 15 1 -0.000362845 -0.000357720 -0.000163564 16 1 0.000293903 0.000299055 -0.000518573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000754088 RMS 0.000286302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000687632 RMS 0.000163902 Search for a local minimum. Step number 65 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 62 63 64 65 DE= -1.31D-05 DEPred=-1.26D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.66D-02 DXNew= 1.6061D+00 2.2975D-01 Trust test= 1.04D+00 RLast= 7.66D-02 DXMaxT set to 9.55D-01 ITU= 1 1 1 1 1 0 -1 0 0 0 -1 1 0 -1 0 0 1 0 0 1 ITU= 1 -1 -1 1 1 1 1 1 1 1 0 0 1 1 1 0 -1 1 1 1 ITU= 0 -1 1 0 0 0 -1 0 -1 0 -1 0 0 1 0 0 0 0 1 0 ITU= 0 0 0 1 0 Eigenvalues --- 0.00135 0.00316 0.00764 0.01516 0.01738 Eigenvalues --- 0.02813 0.02955 0.03228 0.03684 0.03841 Eigenvalues --- 0.04215 0.04870 0.06263 0.06619 0.07808 Eigenvalues --- 0.08086 0.08401 0.09023 0.10009 0.11043 Eigenvalues --- 0.11634 0.12680 0.12817 0.14858 0.16966 Eigenvalues --- 0.20930 0.22742 0.23917 0.25688 0.25983 Eigenvalues --- 0.26974 0.27226 0.29299 0.33884 0.38673 Eigenvalues --- 0.49151 0.51937 0.55295 0.58268 0.64494 Eigenvalues --- 0.68029 0.99611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 RFO step: Lambda=-3.78053220D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32051 -0.17887 -0.25151 0.10987 Iteration 1 RMS(Cart)= 0.00244206 RMS(Int)= 0.00004202 Iteration 2 RMS(Cart)= 0.00000434 RMS(Int)= 0.00004183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90441 0.00040 0.00006 0.00025 0.00032 2.90473 R2 2.90050 -0.00023 0.00075 -0.00056 0.00018 2.90067 R3 2.09237 -0.00006 0.00027 -0.00066 -0.00038 2.09199 R4 2.08552 0.00052 0.00078 0.00041 0.00119 2.08670 R5 2.83587 0.00024 -0.00006 0.00010 0.00004 2.83590 R6 2.09896 -0.00010 0.00036 -0.00008 0.00028 2.09924 R7 2.09483 -0.00040 -0.00024 -0.00019 -0.00043 2.09439 R8 2.52664 -0.00004 -0.00001 0.00006 0.00003 2.52667 R9 2.05703 -0.00002 -0.00010 0.00004 -0.00007 2.05696 R10 2.83565 0.00021 0.00061 0.00006 0.00067 2.83632 R11 2.05695 0.00003 -0.00025 0.00017 -0.00008 2.05686 R12 2.90198 0.00069 0.00112 0.00070 0.00183 2.90381 R13 2.09879 0.00001 0.00004 -0.00092 -0.00088 2.09791 R14 2.09339 0.00017 -0.00043 0.00076 0.00033 2.09371 R15 2.08849 -0.00020 0.00012 -0.00077 -0.00065 2.08784 R16 2.09255 0.00001 -0.00025 -0.00006 -0.00031 2.09224 A1 1.93465 0.00000 0.00097 -0.00036 0.00073 1.93538 A2 1.91150 0.00004 0.00023 -0.00060 -0.00036 1.91114 A3 1.92101 0.00005 0.00036 0.00027 0.00057 1.92158 A4 1.91270 -0.00004 -0.00007 -0.00006 -0.00017 1.91253 A5 1.92576 -0.00004 -0.00185 -0.00049 -0.00238 1.92339 A6 1.85660 -0.00001 0.00032 0.00130 0.00164 1.85824 A7 1.96343 -0.00001 0.00049 0.00028 0.00091 1.96435 A8 1.91817 -0.00020 0.00000 0.00008 0.00006 1.91823 A9 1.91006 0.00041 0.00049 0.00051 0.00095 1.91101 A10 1.89053 0.00033 0.00077 0.00060 0.00133 1.89186 A11 1.92364 -0.00031 -0.00060 -0.00030 -0.00094 1.92270 A12 1.85479 -0.00023 -0.00127 -0.00126 -0.00251 1.85228 A13 2.15347 0.00006 0.00074 -0.00028 0.00058 2.15405 A14 2.00595 -0.00001 -0.00029 0.00014 -0.00022 2.00573 A15 2.12367 -0.00005 -0.00045 0.00015 -0.00037 2.12330 A16 2.15400 -0.00004 -0.00066 0.00023 -0.00030 2.15370 A17 2.12305 0.00004 0.00024 0.00013 0.00031 2.12336 A18 2.00602 0.00001 0.00045 -0.00039 0.00000 2.00602 A19 1.96430 0.00001 0.00013 -0.00058 -0.00030 1.96399 A20 1.89376 0.00015 -0.00040 0.00107 0.00064 1.89440 A21 1.92238 -0.00015 -0.00005 -0.00011 -0.00021 1.92217 A22 1.92034 -0.00025 -0.00070 -0.00082 -0.00154 1.91880 A23 1.91316 0.00016 0.00079 0.00011 0.00085 1.91401 A24 1.84612 0.00009 0.00020 0.00039 0.00060 1.84672 A25 1.93625 -0.00008 0.00006 -0.00009 0.00007 1.93632 A26 1.92699 -0.00009 -0.00001 -0.00061 -0.00065 1.92634 A27 1.91155 0.00007 -0.00117 0.00082 -0.00038 1.91116 A28 1.92285 0.00002 -0.00025 -0.00072 -0.00103 1.92183 A29 1.91276 -0.00002 0.00109 -0.00006 0.00103 1.91379 A30 1.85154 0.00012 0.00029 0.00070 0.00101 1.85255 D1 0.77343 0.00010 -0.00376 -0.00014 -0.00389 0.76953 D2 -1.33460 -0.00017 -0.00508 -0.00115 -0.00624 -1.34084 D3 2.91798 -0.00002 -0.00384 0.00004 -0.00379 2.91419 D4 -1.33914 0.00011 -0.00446 0.00056 -0.00391 -1.34305 D5 2.83602 -0.00015 -0.00579 -0.00045 -0.00626 2.82976 D6 0.80542 0.00000 -0.00454 0.00074 -0.00381 0.80161 D7 2.90877 0.00008 -0.00520 -0.00082 -0.00602 2.90276 D8 0.80075 -0.00019 -0.00653 -0.00183 -0.00836 0.79239 D9 -1.22986 -0.00003 -0.00528 -0.00065 -0.00591 -1.23577 D10 -1.03476 -0.00004 0.00266 -0.00086 0.00175 -1.03301 D11 3.11157 0.00006 0.00295 0.00054 0.00345 3.11502 D12 1.07895 -0.00007 0.00330 -0.00045 0.00283 1.08177 D13 1.07710 -0.00002 0.00355 -0.00188 0.00165 1.07875 D14 -1.05976 0.00008 0.00384 -0.00048 0.00335 -1.05640 D15 -3.09238 -0.00005 0.00418 -0.00146 0.00273 -3.08965 D16 3.11585 -0.00008 0.00281 -0.00062 0.00215 3.11800 D17 0.97899 0.00002 0.00309 0.00078 0.00385 0.98285 D18 -1.05363 -0.00011 0.00344 -0.00021 0.00323 -1.05040 D19 -0.28094 0.00006 0.00303 0.00076 0.00377 -0.27717 D20 2.87582 0.00008 0.00353 0.00084 0.00436 2.88017 D21 1.84287 0.00003 0.00390 0.00145 0.00536 1.84823 D22 -1.28355 0.00005 0.00440 0.00154 0.00594 -1.27761 D23 -2.41786 -0.00024 0.00250 0.00012 0.00260 -2.41527 D24 0.73890 -0.00022 0.00299 0.00021 0.00318 0.74208 D25 0.02636 -0.00005 -0.00048 -0.00027 -0.00076 0.02559 D26 -3.13229 -0.00006 0.00157 -0.00204 -0.00048 -3.13277 D27 -3.13140 -0.00008 -0.00101 -0.00036 -0.00138 -3.13278 D28 -0.00686 -0.00008 0.00104 -0.00213 -0.00110 -0.00796 D29 -0.27575 0.00005 -0.00109 -0.00069 -0.00180 -0.27755 D30 1.85362 -0.00016 -0.00216 -0.00135 -0.00350 1.85012 D31 -2.41634 -0.00005 -0.00216 -0.00035 -0.00254 -2.41888 D32 2.88185 0.00006 -0.00302 0.00096 -0.00207 2.87979 D33 -1.27197 -0.00015 -0.00408 0.00030 -0.00377 -1.27573 D34 0.74125 -0.00005 -0.00409 0.00131 -0.00280 0.73845 D35 0.76920 0.00006 -0.00012 0.00136 0.00124 0.77044 D36 2.90845 -0.00011 -0.00026 0.00003 -0.00024 2.90822 D37 -1.34379 0.00004 0.00058 0.00043 0.00100 -1.34280 D38 -1.34505 0.00004 0.00077 0.00095 0.00172 -1.34333 D39 0.79420 -0.00012 0.00063 -0.00038 0.00024 0.79445 D40 2.82515 0.00002 0.00147 0.00002 0.00147 2.82662 D41 2.91498 -0.00002 0.00048 0.00089 0.00138 2.91636 D42 -1.22896 -0.00018 0.00033 -0.00044 -0.00010 -1.22905 D43 0.80198 -0.00004 0.00118 -0.00004 0.00113 0.80312 Item Value Threshold Converged? Maximum Force 0.000688 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.009564 0.001800 NO RMS Displacement 0.002442 0.001200 NO Predicted change in Energy=-3.848011D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054598 -0.156298 0.183481 2 6 0 0.440854 -0.320355 -0.131851 3 6 0 1.205774 0.961353 0.023725 4 6 0 0.623250 2.162905 0.091964 5 6 0 -0.863662 2.363618 0.052621 6 6 0 -1.612030 1.122235 -0.457424 7 1 0 -1.198578 -0.114650 1.280321 8 1 0 0.570175 -0.681449 -1.174404 9 1 0 2.287634 0.847932 0.062972 10 1 0 1.206902 3.075627 0.196858 11 1 0 -1.212094 2.622489 1.074409 12 1 0 -2.692718 1.217572 -0.248404 13 1 0 -1.113953 3.236717 -0.581884 14 1 0 -1.516121 1.055878 -1.558429 15 1 0 -1.616433 -1.037642 -0.172765 16 1 0 0.872692 -1.104650 0.521400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537116 0.000000 3 C 2.526647 1.500694 0.000000 4 C 2.863957 2.499989 1.337056 0.000000 5 C 2.530525 2.989900 2.499950 1.500914 0.000000 6 C 1.534971 2.530098 2.863112 2.526124 1.536630 7 H 1.107033 2.173541 2.918515 3.149367 2.785898 8 H 2.181633 1.110868 2.130328 3.113977 3.582445 9 H 3.491921 2.193957 1.088496 2.121359 3.496866 10 H 3.944604 3.496795 2.121351 1.088446 2.194310 11 H 2.922364 3.584359 3.115991 2.131878 1.110166 12 H 2.181165 3.492574 3.916369 3.464845 2.179331 13 H 3.478772 3.908033 3.305326 2.150586 1.107946 14 H 2.171779 2.785479 3.149740 2.919969 2.175171 15 H 1.104236 2.179129 3.464021 3.915324 3.490850 16 H 2.174398 1.108305 2.151045 3.305080 3.906861 6 7 8 9 10 6 C 0.000000 7 H 2.172691 0.000000 8 H 2.920506 3.078218 0.000000 9 H 3.943784 3.816042 2.611469 0.000000 10 H 3.491448 4.139819 4.049864 2.479623 0.000000 11 H 2.181106 2.744907 4.376031 4.052178 2.612848 12 H 1.104837 2.518783 3.887187 5.003747 4.342541 13 H 2.175915 3.834923 4.305739 4.206296 2.453316 14 H 1.107165 3.086984 2.741972 4.140137 3.817758 15 H 2.178558 1.771433 2.431339 4.341970 5.002682 16 H 3.477205 2.417896 1.773800 2.454546 4.206155 11 12 13 14 15 11 H 0.000000 12 H 2.432256 0.000000 13 H 1.769241 2.584696 0.000000 14 H 3.078723 1.768245 2.423105 0.000000 15 H 3.887864 2.500020 4.323194 2.512559 0.000000 16 H 4.306242 4.324056 4.900150 3.834058 2.584976 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 0.702350 1.193824 -0.311526 2 6 0 1.490625 -0.055253 0.114097 3 6 0 0.666432 -1.307409 0.044132 4 6 0 -0.667732 -1.306861 -0.043750 5 6 0 -1.490531 -0.053564 -0.114406 6 6 0 -0.700713 1.194011 0.311010 7 1 0 0.618580 1.219671 -1.415082 8 1 0 1.857045 0.065505 1.155818 9 1 0 1.235820 -2.234177 0.085626 10 1 0 -1.237945 -2.233086 -0.084712 11 1 0 -1.859513 0.068331 -1.154340 12 1 0 -1.249686 2.108134 0.021749 13 1 0 -2.395304 -0.155273 0.516930 14 1 0 -0.615441 1.222353 1.414522 15 1 0 1.250022 2.106540 -0.017685 16 1 0 2.393839 -0.156487 -0.520171 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110225 4.5407143 2.5441468 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 146.4373831580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000080 -0.000027 0.001136 Ang= -0.13 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) = -0.617930939748E-02 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9997 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 -0.000080394 0.000603025 -0.000083636 2 6 -0.000027087 -0.000099261 -0.000082683 3 6 0.000007886 0.000146528 0.000298680 4 6 -0.000017383 -0.000101082 -0.000159263 5 6 0.000146267 0.000172419 -0.000063525 6 6 -0.000210994 -0.000336175 -0.000217951 7 1 -0.000078166 -0.000084015 -0.000014060 8 1 -0.000157378 -0.000248036 0.000249842 9 1 0.000015355 0.000003979 -0.000001859 10 1 0.000000140 0.000021036 -0.000003445 11 1 -0.000165758 -0.000136273 0.000192687 12 1 0.000076027 -0.000087217 0.000235958 13 1 0.000177412 -0.000009296 -0.000083566 14 1 0.000186871 0.000189217 -0.000011633 15 1 -0.000103158 -0.000240228 0.000066153 16 1 0.000230362 0.000205379 -0.000321699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603025 RMS 0.000176614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304143 RMS 0.000102730 Search for a local minimum. Step number 66 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 62 63 64 65 66 DE= -5.50D-06 DEPred=-3.85D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 1.6061D+00 7.1355D-02 Trust test= 1.43D+00 RLast= 2.38D-02 DXMaxT set to 9.55D-01 ITU= 1 1 1 1 1 1 0 -1 0 0 0 -1 1 0 -1 0 0 1 0 0 ITU= 1 1 -1 -1 1 1 1 1 1 1 1 0 0 1 1 1 0 -1 1 1 ITU= 1 0 -1 1 0 0 0 -1 0 -1 0 -1 0 0 1 0 0 0 0 1 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00124 0.00368 0.00767 0.01518 0.01734 Eigenvalues --- 0.02824 0.02956 0.03214 0.03753 0.03886 Eigenvalues --- 0.04257 0.04690 0.05942 0.06622 0.07707 Eigenvalues --- 0.08071 0.08233 0.09039 0.09885 0.11013 Eigenvalues --- 0.11625 0.12276 0.12715 0.14901 0.16734 Eigenvalues --- 0.21518 0.22728 0.23914 0.25540 0.26074 Eigenvalues --- 0.27093 0.27338 0.29440 0.33823 0.37906 Eigenvalues --- 0.40273 0.51096 0.54349 0.55951 0.65231 Eigenvalues --- 0.66692 1.05228 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 62 RFO step: Lambda=-1.59188469D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39265 -0.29220 -0.19926 0.08589 0.01291 Iteration 1 RMS(Cart)= 0.00124166 RMS(Int)= 0.00000699 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000690 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90473 0.00015 0.00020 0.00000 0.00020 2.90492 R2 2.90067 -0.00019 0.00007 -0.00018 -0.00011 2.90057 R3 2.09199 -0.00001 -0.00028 0.00035 0.00007 2.09206 R4 2.08670 0.00022 0.00044 0.00038 0.00082 2.08753 R5 2.83590 0.00010 0.00001 0.00019 0.00020 2.83610 R6 2.09924 -0.00017 0.00021 -0.00025 -0.00004 2.09920 R7 2.09439 -0.00025 -0.00030 -0.00004 -0.00034 2.09405 R8 2.52667 -0.00014 -0.00010 0.00012 0.00003 2.52670 R9 2.05696 0.00001 -0.00002 0.00001 0.00000 2.05696 R10 2.83632 -0.00010 0.00034 0.00002 0.00036 2.83667 R11 2.05686 0.00002 -0.00006 0.00006 0.00000 2.05686 R12 2.90381 0.00009 0.00110 0.00007 0.00118 2.90499 R13 2.09791 0.00020 -0.00043 0.00061 0.00018 2.09809 R14 2.09371 0.00000 0.00016 -0.00039 -0.00023 2.09348 R15 2.08784 -0.00004 -0.00026 -0.00014 -0.00039 2.08745 R16 2.09224 0.00002 -0.00021 0.00001 -0.00020 2.09204 A1 1.93538 -0.00003 -0.00014 0.00004 -0.00008 1.93529 A2 1.91114 0.00008 -0.00004 0.00022 0.00018 1.91132 A3 1.92158 -0.00006 0.00045 -0.00031 0.00013 1.92172 A4 1.91253 -0.00003 0.00017 0.00021 0.00037 1.91291 A5 1.92339 0.00011 -0.00059 0.00009 -0.00050 1.92288 A6 1.85824 -0.00007 0.00016 -0.00026 -0.00009 1.85814 A7 1.96435 -0.00003 0.00021 -0.00056 -0.00034 1.96401 A8 1.91823 -0.00017 0.00019 -0.00077 -0.00058 1.91764 A9 1.91101 0.00030 0.00038 0.00103 0.00141 1.91242 A10 1.89186 0.00025 0.00051 0.00079 0.00130 1.89316 A11 1.92270 -0.00022 -0.00033 -0.00024 -0.00058 1.92212 A12 1.85228 -0.00014 -0.00104 -0.00024 -0.00128 1.85100 A13 2.15405 0.00000 0.00029 -0.00005 0.00025 2.15430 A14 2.00573 0.00001 -0.00013 0.00007 -0.00008 2.00565 A15 2.12330 -0.00001 -0.00017 -0.00001 -0.00019 2.12311 A16 2.15370 0.00000 -0.00043 0.00024 -0.00017 2.15353 A17 2.12336 0.00001 0.00025 -0.00008 0.00015 2.12351 A18 2.00602 -0.00001 0.00018 -0.00015 0.00002 2.00604 A19 1.96399 0.00005 -0.00023 -0.00038 -0.00058 1.96342 A20 1.89440 0.00009 0.00010 0.00035 0.00044 1.89484 A21 1.92217 -0.00013 0.00007 -0.00010 -0.00004 1.92213 A22 1.91880 -0.00016 -0.00092 0.00000 -0.00092 1.91788 A23 1.91401 0.00006 0.00063 -0.00012 0.00050 1.91451 A24 1.84672 0.00009 0.00037 0.00029 0.00066 1.84738 A25 1.93632 -0.00005 -0.00064 -0.00029 -0.00091 1.93542 A26 1.92634 -0.00009 0.00010 0.00005 0.00015 1.92649 A27 1.91116 0.00014 -0.00010 0.00009 -0.00001 1.91115 A28 1.92183 0.00003 -0.00015 -0.00034 -0.00050 1.92133 A29 1.91379 -0.00012 0.00021 -0.00010 0.00010 1.91389 A30 1.85255 0.00010 0.00063 0.00063 0.00126 1.85381 D1 0.76953 0.00004 -0.00050 0.00099 0.00050 0.77003 D2 -1.34084 -0.00014 -0.00142 0.00090 -0.00052 -1.34136 D3 2.91419 -0.00005 -0.00050 0.00104 0.00054 2.91474 D4 -1.34305 0.00004 -0.00060 0.00056 -0.00003 -1.34309 D5 2.82976 -0.00014 -0.00152 0.00047 -0.00105 2.82871 D6 0.80161 -0.00005 -0.00060 0.00061 0.00001 0.80162 D7 2.90276 0.00012 -0.00103 0.00093 -0.00010 2.90265 D8 0.79239 -0.00006 -0.00196 0.00084 -0.00112 0.79127 D9 -1.23577 0.00003 -0.00104 0.00097 -0.00006 -1.23583 D10 -1.03301 -0.00005 -0.00061 -0.00120 -0.00182 -1.03483 D11 3.11502 0.00001 -0.00006 -0.00061 -0.00067 3.11435 D12 1.08177 -0.00014 -0.00082 -0.00146 -0.00228 1.07949 D13 1.07875 0.00002 -0.00063 -0.00076 -0.00140 1.07735 D14 -1.05640 0.00008 -0.00008 -0.00017 -0.00025 -1.05666 D15 -3.08965 -0.00008 -0.00085 -0.00102 -0.00186 -3.09151 D16 3.11800 -0.00003 -0.00068 -0.00090 -0.00159 3.11641 D17 0.98285 0.00003 -0.00013 -0.00031 -0.00044 0.98241 D18 -1.05040 -0.00012 -0.00090 -0.00116 -0.00205 -1.05245 D19 -0.27717 0.00004 0.00079 -0.00046 0.00032 -0.27685 D20 2.88017 0.00005 0.00156 -0.00034 0.00121 2.88138 D21 1.84823 -0.00002 0.00152 -0.00125 0.00027 1.84850 D22 -1.27761 -0.00001 0.00229 -0.00113 0.00116 -1.27645 D23 -2.41527 -0.00017 0.00039 -0.00123 -0.00084 -2.41611 D24 0.74208 -0.00015 0.00115 -0.00111 0.00005 0.74212 D25 0.02559 -0.00004 0.00051 0.00015 0.00065 0.02624 D26 -3.13277 -0.00004 0.00066 0.00026 0.00092 -3.13185 D27 -3.13278 -0.00005 -0.00031 0.00002 -0.00029 -3.13307 D28 -0.00796 -0.00005 -0.00016 0.00014 -0.00002 -0.00798 D29 -0.27755 0.00000 -0.00189 -0.00012 -0.00201 -0.27956 D30 1.85012 -0.00011 -0.00313 -0.00012 -0.00324 1.84687 D31 -2.41888 -0.00002 -0.00259 0.00037 -0.00222 -2.42110 D32 2.87979 0.00000 -0.00204 -0.00023 -0.00227 2.87752 D33 -1.27573 -0.00010 -0.00327 -0.00023 -0.00350 -1.27923 D34 0.73845 -0.00001 -0.00273 0.00026 -0.00248 0.73597 D35 0.77044 0.00008 0.00190 0.00046 0.00237 0.77281 D36 2.90822 -0.00006 0.00150 0.00010 0.00160 2.90982 D37 -1.34280 0.00002 0.00229 0.00061 0.00290 -1.33990 D38 -1.34333 0.00005 0.00257 0.00027 0.00284 -1.34049 D39 0.79445 -0.00009 0.00216 -0.00009 0.00207 0.79651 D40 2.82662 -0.00001 0.00296 0.00041 0.00337 2.82999 D41 2.91636 -0.00001 0.00229 -0.00002 0.00228 2.91863 D42 -1.22905 -0.00014 0.00188 -0.00038 0.00151 -1.22755 D43 0.80312 -0.00007 0.00268 0.00013 0.00281 0.80593 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.004756 0.001800 NO RMS Displacement 0.001242 0.001200 NO Predicted change in Energy=-1.727917D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054789 -0.155813 0.183755 2 6 0 0.440729 -0.320440 -0.131465 3 6 0 1.205610 0.961474 0.023619 4 6 0 0.623281 2.163149 0.091637 5 6 0 -0.863858 2.363799 0.053309 6 6 0 -1.611890 1.122146 -0.458445 7 1 0 -1.199000 -0.113575 1.280579 8 1 0 0.569308 -0.683106 -1.173543 9 1 0 2.287517 0.848166 0.061837 10 1 0 1.206999 3.075967 0.195318 11 1 0 -1.212479 2.619972 1.075816 12 1 0 -2.692504 1.217715 -0.250250 13 1 0 -1.114459 3.237819 -0.579588 14 1 0 -1.513820 1.055643 -1.559144 15 1 0 -1.617209 -1.037431 -0.172241 16 1 0 0.873657 -1.104203 0.521399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537219 0.000000 3 C 2.526535 1.500799 0.000000 4 C 2.863911 2.500262 1.337070 0.000000 5 C 2.530200 2.990188 2.500019 1.501103 0.000000 6 C 1.534914 2.530062 2.862954 2.526314 1.537252 7 H 1.107070 2.173792 2.918532 3.149248 2.784940 8 H 2.181281 1.110848 2.131366 3.115246 3.583679 9 H 3.491970 2.193999 1.088495 2.121261 3.496909 10 H 3.944645 3.497076 2.121453 1.088446 2.194493 11 H 2.919867 3.582827 3.115267 2.132442 1.110262 12 H 2.181065 3.492446 3.916115 3.464846 2.179358 13 H 3.478935 3.909045 3.305803 2.150628 1.107823 14 H 2.171642 2.784265 3.147905 2.918706 2.175713 15 H 1.104671 2.179644 3.464432 3.915755 3.490956 16 H 2.175397 1.108126 2.150581 3.304992 3.907057 6 7 8 9 10 6 C 0.000000 7 H 2.172944 0.000000 8 H 2.920261 3.077985 0.000000 9 H 3.943492 3.816553 2.612126 0.000000 10 H 3.491555 4.140025 4.051057 2.479603 0.000000 11 H 2.181047 2.741239 4.375466 4.051841 2.614782 12 H 1.104629 2.519191 3.886516 5.003456 4.342552 13 H 2.176737 3.833955 4.308307 4.206580 2.452722 14 H 1.107059 3.087103 2.740686 4.137728 3.816111 15 H 2.178466 1.771749 2.430845 4.342482 5.003128 16 H 3.477739 2.419422 1.772788 2.453965 4.206099 11 12 13 14 15 11 H 0.000000 12 H 2.432129 0.000000 13 H 1.769663 2.584475 0.000000 14 H 3.079114 1.768831 2.425059 0.000000 15 H 3.885621 2.499605 4.323939 2.512995 0.000000 16 H 4.304511 4.324840 4.900810 3.833228 2.586505 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 0.702739 1.193292 -0.311792 2 6 0 1.490727 -0.056156 0.113646 3 6 0 0.665477 -1.307767 0.044154 4 6 0 -0.668720 -1.306525 -0.043451 5 6 0 -1.490699 -0.052519 -0.115070 6 6 0 -0.699664 1.194455 0.312089 7 1 0 0.618321 1.219188 -1.415334 8 1 0 1.858366 0.065626 1.154796 9 1 0 1.234143 -2.234932 0.086630 10 1 0 -1.239635 -2.232370 -0.083212 11 1 0 -1.857267 0.070936 -1.155776 12 1 0 -1.248216 2.108857 0.023711 13 1 0 -2.396464 -0.153881 0.514682 14 1 0 -0.613272 1.220797 1.415458 15 1 0 1.251035 2.106251 -0.018236 16 1 0 2.393837 -0.159156 -0.520173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7106597 4.5403231 2.5442356 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 146.4346225391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 -0.000045 0.000335 Ang= -0.04 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) = -0.618177756999E-02 A.U. after 9 cycles NFock= 8 Conv=0.89D-08 -V/T= 0.9997 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 -0.000132298 0.000332770 -0.000124309 2 6 -0.000089602 -0.000015600 -0.000082589 3 6 -0.000006023 0.000126244 0.000142398 4 6 -0.000167725 -0.000108673 -0.000140021 5 6 0.000121176 -0.000125611 -0.000126400 6 6 0.000085994 -0.000036816 -0.000008656 7 1 -0.000068105 -0.000078226 -0.000057728 8 1 -0.000101883 -0.000132949 0.000214458 9 1 0.000019209 -0.000007013 0.000018085 10 1 -0.000006760 0.000003102 0.000020739 11 1 -0.000099606 -0.000096009 0.000121019 12 1 -0.000004899 -0.000096094 0.000184769 13 1 0.000137832 -0.000026211 -0.000087787 14 1 0.000136076 0.000222097 -0.000024944 15 1 0.000032903 -0.000106073 0.000146946 16 1 0.000143708 0.000145062 -0.000195979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332770 RMS 0.000119573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229779 RMS 0.000083746 Search for a local minimum. Step number 67 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 62 63 64 65 66 67 DE= -2.47D-06 DEPred=-1.73D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-02 DXNew= 1.6061D+00 3.5800D-02 Trust test= 1.43D+00 RLast= 1.19D-02 DXMaxT set to 9.55D-01 ITU= 1 1 1 1 1 1 1 0 -1 0 0 0 -1 1 0 -1 0 0 1 0 ITU= 0 1 1 -1 -1 1 1 1 1 1 1 1 0 0 1 1 1 0 -1 1 ITU= 1 1 0 -1 1 0 0 0 -1 0 -1 0 -1 0 0 1 0 0 0 0 ITU= 1 0 0 0 0 1 0 Eigenvalues --- 0.00128 0.00338 0.00776 0.01518 0.01738 Eigenvalues --- 0.02901 0.02967 0.03241 0.03695 0.03852 Eigenvalues --- 0.04253 0.04413 0.05880 0.06640 0.07588 Eigenvalues --- 0.07983 0.08467 0.09005 0.09681 0.11015 Eigenvalues --- 0.11623 0.12128 0.13102 0.14945 0.16132 Eigenvalues --- 0.20564 0.22448 0.23590 0.25391 0.26283 Eigenvalues --- 0.26983 0.28011 0.29482 0.30660 0.34002 Eigenvalues --- 0.38854 0.51626 0.54742 0.55950 0.64852 Eigenvalues --- 0.68170 1.09530 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda=-1.01764392D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56888 -0.50313 -0.13344 0.03211 0.03559 Iteration 1 RMS(Cart)= 0.00105844 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90492 0.00002 0.00020 -0.00004 0.00016 2.90508 R2 2.90057 -0.00015 -0.00026 -0.00005 -0.00031 2.90026 R3 2.09206 -0.00005 -0.00004 -0.00010 -0.00014 2.09192 R4 2.08753 0.00002 0.00038 0.00004 0.00042 2.08795 R5 2.83610 0.00000 0.00016 0.00000 0.00015 2.83625 R6 2.09920 -0.00017 -0.00003 -0.00012 -0.00016 2.09904 R7 2.09405 -0.00016 -0.00017 -0.00003 -0.00020 2.09386 R8 2.52670 -0.00017 -0.00001 -0.00003 -0.00004 2.52666 R9 2.05696 0.00002 0.00002 -0.00001 0.00001 2.05697 R10 2.83667 -0.00023 0.00012 -0.00014 -0.00002 2.83665 R11 2.05686 0.00000 0.00002 0.00003 0.00005 2.05691 R12 2.90499 -0.00022 0.00071 -0.00013 0.00059 2.90557 R13 2.09809 0.00012 0.00002 0.00009 0.00011 2.09820 R14 2.09348 0.00000 -0.00006 0.00017 0.00010 2.09359 R15 2.08745 0.00003 -0.00026 0.00000 -0.00026 2.08719 R16 2.09204 0.00002 -0.00011 0.00003 -0.00008 2.09196 A1 1.93529 -0.00006 -0.00003 -0.00023 -0.00025 1.93504 A2 1.91132 0.00008 0.00016 -0.00036 -0.00019 1.91112 A3 1.92172 -0.00006 -0.00012 0.00050 0.00037 1.92209 A4 1.91291 -0.00003 0.00026 -0.00003 0.00023 1.91314 A5 1.92288 0.00015 0.00000 0.00030 0.00030 1.92318 A6 1.85814 -0.00008 -0.00028 -0.00019 -0.00047 1.85768 A7 1.96401 0.00000 -0.00001 0.00026 0.00024 1.96425 A8 1.91764 -0.00010 -0.00029 -0.00008 -0.00037 1.91728 A9 1.91242 0.00018 0.00068 0.00043 0.00111 1.91353 A10 1.89316 0.00014 0.00076 0.00010 0.00086 1.89402 A11 1.92212 -0.00015 -0.00050 -0.00039 -0.00089 1.92123 A12 1.85100 -0.00008 -0.00068 -0.00035 -0.00104 1.84996 A13 2.15430 -0.00005 0.00017 -0.00026 -0.00008 2.15422 A14 2.00565 0.00002 -0.00009 0.00010 0.00001 2.00567 A15 2.12311 0.00003 -0.00009 0.00016 0.00007 2.12318 A16 2.15353 0.00001 -0.00017 0.00003 -0.00014 2.15339 A17 2.12351 0.00000 0.00012 -0.00004 0.00008 2.12360 A18 2.00604 -0.00001 0.00005 0.00000 0.00005 2.00609 A19 1.96342 0.00007 -0.00062 0.00035 -0.00027 1.96315 A20 1.89484 0.00004 0.00038 0.00023 0.00060 1.89544 A21 1.92213 -0.00010 0.00012 -0.00052 -0.00039 1.92174 A22 1.91788 -0.00011 -0.00059 -0.00027 -0.00085 1.91703 A23 1.91451 0.00002 0.00030 0.00004 0.00033 1.91484 A24 1.84738 0.00008 0.00047 0.00016 0.00064 1.84802 A25 1.93542 -0.00001 -0.00076 0.00021 -0.00055 1.93487 A26 1.92649 -0.00011 0.00013 -0.00049 -0.00036 1.92613 A27 1.91115 0.00016 0.00026 0.00052 0.00079 1.91194 A28 1.92133 0.00006 -0.00025 0.00009 -0.00016 1.92117 A29 1.91389 -0.00016 -0.00014 -0.00061 -0.00075 1.91314 A30 1.85381 0.00008 0.00083 0.00027 0.00110 1.85491 D1 0.77003 -0.00001 -0.00081 0.00044 -0.00037 0.76966 D2 -1.34136 -0.00012 -0.00157 0.00020 -0.00137 -1.34272 D3 2.91474 -0.00006 -0.00097 0.00043 -0.00054 2.91420 D4 -1.34309 0.00002 -0.00123 0.00086 -0.00037 -1.34345 D5 2.82871 -0.00010 -0.00199 0.00062 -0.00137 2.82734 D6 0.80162 -0.00004 -0.00139 0.00085 -0.00054 0.80108 D7 2.90265 0.00010 -0.00091 0.00101 0.00010 2.90275 D8 0.79127 -0.00001 -0.00167 0.00077 -0.00090 0.79036 D9 -1.23583 0.00004 -0.00107 0.00099 -0.00008 -1.23590 D10 -1.03483 -0.00001 -0.00140 0.00043 -0.00097 -1.03580 D11 3.11435 0.00000 -0.00065 0.00050 -0.00015 3.11420 D12 1.07949 -0.00012 -0.00189 0.00015 -0.00174 1.07775 D13 1.07735 0.00003 -0.00105 -0.00018 -0.00122 1.07613 D14 -1.05666 0.00005 -0.00030 -0.00011 -0.00040 -1.05706 D15 -3.09151 -0.00007 -0.00153 -0.00046 -0.00200 -3.09351 D16 3.11641 0.00001 -0.00123 -0.00025 -0.00148 3.11493 D17 0.98241 0.00002 -0.00048 -0.00018 -0.00066 0.98175 D18 -1.05245 -0.00010 -0.00171 -0.00054 -0.00225 -1.05470 D19 -0.27685 0.00002 0.00157 -0.00052 0.00104 -0.27580 D20 2.88138 0.00002 0.00205 -0.00096 0.00109 2.88248 D21 1.84850 -0.00001 0.00172 -0.00038 0.00134 1.84984 D22 -1.27645 -0.00001 0.00220 -0.00082 0.00138 -1.27507 D23 -2.41611 -0.00010 0.00106 -0.00096 0.00010 -2.41601 D24 0.74212 -0.00011 0.00154 -0.00140 0.00014 0.74227 D25 0.02624 -0.00003 0.00037 -0.00038 -0.00001 0.02623 D26 -3.13185 -0.00005 0.00033 -0.00067 -0.00033 -3.13218 D27 -3.13307 -0.00003 -0.00015 0.00009 -0.00006 -3.13313 D28 -0.00798 -0.00004 -0.00018 -0.00020 -0.00038 -0.00836 D29 -0.27956 -0.00001 -0.00268 0.00113 -0.00155 -0.28112 D30 1.84687 -0.00007 -0.00356 0.00117 -0.00239 1.84448 D31 -2.42110 -0.00001 -0.00272 0.00121 -0.00150 -2.42261 D32 2.87752 0.00000 -0.00265 0.00140 -0.00125 2.87627 D33 -1.27923 -0.00006 -0.00353 0.00144 -0.00209 -1.28132 D34 0.73597 0.00000 -0.00268 0.00149 -0.00120 0.73477 D35 0.77281 0.00007 0.00301 -0.00097 0.00204 0.77485 D36 2.90982 -0.00004 0.00248 -0.00138 0.00110 2.91092 D37 -1.33990 -0.00001 0.00326 -0.00136 0.00190 -1.33799 D38 -1.34049 0.00005 0.00336 -0.00131 0.00205 -1.33844 D39 0.79651 -0.00006 0.00283 -0.00171 0.00112 0.79763 D40 2.82999 -0.00003 0.00361 -0.00169 0.00192 2.83191 D41 2.91863 0.00000 0.00295 -0.00137 0.00158 2.92021 D42 -1.22755 -0.00011 0.00243 -0.00178 0.00065 -1.22690 D43 0.80593 -0.00008 0.00320 -0.00176 0.00145 0.80737 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.004291 0.001800 NO RMS Displacement 0.001058 0.001200 YES Predicted change in Energy=-1.120039D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055207 -0.155567 0.183709 2 6 0 0.440471 -0.320340 -0.131097 3 6 0 1.205580 0.961641 0.023078 4 6 0 0.623277 2.163301 0.091190 5 6 0 -0.863910 2.363690 0.053871 6 6 0 -1.611733 1.122079 -0.459218 7 1 0 -1.199462 -0.112908 1.280438 8 1 0 0.568834 -0.684752 -1.172502 9 1 0 2.287520 0.848302 0.060481 10 1 0 1.206967 3.076210 0.194500 11 1 0 -1.212827 2.617702 1.076880 12 1 0 -2.692293 1.217545 -0.251422 13 1 0 -1.114604 3.238533 -0.577948 14 1 0 -1.511988 1.056604 -1.559787 15 1 0 -1.617944 -1.037551 -0.171572 16 1 0 0.874414 -1.103206 0.521992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537304 0.000000 3 C 2.526879 1.500879 0.000000 4 C 2.864090 2.500260 1.337050 0.000000 5 C 2.529843 2.989922 2.499896 1.501091 0.000000 6 C 1.534749 2.529777 2.862797 2.526333 1.537562 7 H 1.106997 2.173669 2.918876 3.149256 2.783989 8 H 2.181021 1.110764 2.132011 3.116294 3.584654 9 H 3.492386 2.194086 1.088502 2.121290 3.496850 10 H 3.944861 3.497153 2.121506 1.088472 2.194537 11 H 2.917810 3.581158 3.114760 2.132919 1.110320 12 H 2.180557 3.491959 3.915898 3.464800 2.179412 13 H 3.479018 3.909413 3.305863 2.150373 1.107879 14 H 2.172047 2.783743 3.146373 2.917166 2.175402 15 H 1.104896 2.180161 3.465105 3.916321 3.491107 16 H 2.176210 1.108022 2.149926 3.304349 3.906440 6 7 8 9 10 6 C 0.000000 7 H 2.172916 0.000000 8 H 2.920323 3.077465 0.000000 9 H 3.943249 3.817232 2.612352 0.000000 10 H 3.491568 4.140125 4.052252 2.479744 0.000000 11 H 2.180736 2.738219 4.374956 4.051700 2.616148 12 H 1.104493 2.518977 3.886139 5.003215 4.342547 13 H 2.177295 3.833139 4.310409 4.206572 2.452084 14 H 1.107018 3.087444 2.740827 4.135810 3.814322 15 H 2.178711 1.771560 2.430705 4.343148 5.003715 16 H 3.477872 2.420102 1.771946 2.453210 4.205397 11 12 13 14 15 11 H 0.000000 12 H 2.431798 0.000000 13 H 1.770180 2.584592 0.000000 14 H 3.078723 1.769419 2.425436 0.000000 15 H 3.883764 2.499212 4.324742 2.514727 0.000000 16 H 4.302282 4.324981 4.900690 3.833210 2.587893 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 0.703425 1.192971 -0.311691 2 6 0 1.490561 -0.057321 0.113151 3 6 0 0.664272 -1.308385 0.044402 4 6 0 -0.669897 -1.306021 -0.043284 5 6 0 -1.490583 -0.051229 -0.115725 6 6 0 -0.698452 1.194906 0.312964 7 1 0 0.618620 1.218970 -1.415129 8 1 0 1.859804 0.064884 1.153594 9 1 0 1.232183 -2.235991 0.087551 10 1 0 -1.241698 -2.231359 -0.082809 11 1 0 -1.855222 0.073848 -1.156977 12 1 0 -1.246121 2.109844 0.025124 13 1 0 -2.397196 -0.152271 0.512955 14 1 0 -0.612237 1.219051 1.416355 15 1 0 1.252703 2.105808 -0.018746 16 1 0 2.393208 -0.162311 -0.520818 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7100748 4.5409426 2.5444491 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 146.4354444573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000067 -0.000015 0.000418 Ang= -0.05 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) = -0.618336390431E-02 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 0.9997 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 -0.000029936 0.000157260 -0.000139210 2 6 -0.000061084 -0.000029943 -0.000100478 3 6 -0.000054482 0.000086949 0.000067054 4 6 -0.000180739 -0.000083720 -0.000065280 5 6 0.000035616 -0.000198118 -0.000164110 6 6 0.000208673 0.000174501 0.000062066 7 1 -0.000085466 -0.000061232 -0.000015974 8 1 -0.000072468 -0.000062279 0.000151261 9 1 0.000008576 -0.000009665 0.000018646 10 1 -0.000013352 -0.000011013 0.000011236 11 1 -0.000032258 -0.000040614 0.000078860 12 1 -0.000072911 -0.000070782 0.000122912 13 1 0.000094383 -0.000073138 -0.000046359 14 1 0.000077855 0.000148988 -0.000020400 15 1 0.000120516 -0.000010259 0.000142694 16 1 0.000057077 0.000083067 -0.000102918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208673 RMS 0.000096113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329335 RMS 0.000068195 Search for a local minimum. Step number 68 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 62 63 64 65 66 67 68 DE= -1.59D-06 DEPred=-1.12D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 8.95D-03 DXNew= 1.6061D+00 2.6853D-02 Trust test= 1.42D+00 RLast= 8.95D-03 DXMaxT set to 9.55D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 0 0 0 -1 1 0 -1 0 0 1 ITU= 0 0 1 1 -1 -1 1 1 1 1 1 1 1 0 0 1 1 1 0 -1 ITU= 1 1 1 0 -1 1 0 0 0 -1 0 -1 0 -1 0 0 1 0 0 0 ITU= 0 1 0 0 0 0 1 0 Eigenvalues --- 0.00134 0.00368 0.00770 0.01519 0.01743 Eigenvalues --- 0.02902 0.02984 0.03278 0.03507 0.03877 Eigenvalues --- 0.04204 0.04262 0.06028 0.06641 0.07851 Eigenvalues --- 0.07893 0.08432 0.09027 0.09401 0.10854 Eigenvalues --- 0.11236 0.11651 0.12944 0.14776 0.14917 Eigenvalues --- 0.18043 0.22779 0.23513 0.25229 0.26333 Eigenvalues --- 0.26589 0.27674 0.28994 0.29888 0.33959 Eigenvalues --- 0.38758 0.51370 0.55643 0.56074 0.63856 Eigenvalues --- 0.68445 1.02263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 66 65 64 RFO step: Lambda=-6.63419745D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.68206 -0.54769 -0.36227 0.20496 0.02294 Iteration 1 RMS(Cart)= 0.00065143 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90508 -0.00008 0.00008 -0.00011 -0.00003 2.90505 R2 2.90026 -0.00006 -0.00032 -0.00001 -0.00032 2.89993 R3 2.09192 -0.00001 0.00000 0.00003 0.00004 2.09196 R4 2.08795 -0.00010 0.00010 -0.00004 0.00005 2.08800 R5 2.83625 -0.00005 0.00013 0.00002 0.00015 2.83640 R6 2.09904 -0.00013 -0.00019 -0.00010 -0.00029 2.09875 R7 2.09386 -0.00010 -0.00006 -0.00011 -0.00017 2.09368 R8 2.52666 -0.00013 -0.00003 -0.00003 -0.00006 2.52659 R9 2.05697 0.00001 0.00003 0.00001 0.00004 2.05701 R10 2.83665 -0.00023 -0.00015 -0.00004 -0.00019 2.83646 R11 2.05691 -0.00002 0.00006 0.00002 0.00008 2.05699 R12 2.90557 -0.00033 0.00010 -0.00017 -0.00007 2.90550 R13 2.09820 0.00007 0.00030 -0.00010 0.00020 2.09841 R14 2.09359 -0.00005 -0.00003 -0.00002 -0.00005 2.09354 R15 2.08719 0.00009 -0.00008 0.00000 -0.00008 2.08711 R16 2.09196 0.00002 0.00000 0.00002 0.00002 2.09198 A1 1.93504 -0.00003 -0.00031 0.00033 0.00002 1.93506 A2 1.91112 0.00008 -0.00001 0.00031 0.00030 1.91142 A3 1.92209 -0.00009 0.00006 -0.00047 -0.00041 1.92169 A4 1.91314 -0.00004 0.00024 -0.00001 0.00023 1.91337 A5 1.92318 0.00013 0.00075 0.00003 0.00078 1.92396 A6 1.85768 -0.00006 -0.00075 -0.00020 -0.00095 1.85672 A7 1.96425 -0.00003 -0.00004 -0.00041 -0.00045 1.96380 A8 1.91728 -0.00005 -0.00035 -0.00009 -0.00043 1.91684 A9 1.91353 0.00009 0.00068 0.00026 0.00095 1.91448 A10 1.89402 0.00009 0.00045 0.00056 0.00101 1.89503 A11 1.92123 -0.00006 -0.00051 -0.00001 -0.00052 1.92071 A12 1.84996 -0.00004 -0.00026 -0.00031 -0.00057 1.84940 A13 2.15422 -0.00003 -0.00016 0.00001 -0.00014 2.15407 A14 2.00567 0.00001 0.00004 -0.00002 0.00002 2.00569 A15 2.12318 0.00002 0.00011 0.00001 0.00012 2.12330 A16 2.15339 0.00002 -0.00005 0.00027 0.00022 2.15361 A17 2.12360 -0.00001 0.00001 -0.00009 -0.00009 2.12351 A18 2.00609 -0.00002 0.00004 -0.00017 -0.00014 2.00595 A19 1.96315 0.00005 -0.00026 0.00015 -0.00011 1.96304 A20 1.89544 -0.00001 0.00035 -0.00008 0.00028 1.89572 A21 1.92174 -0.00005 -0.00020 -0.00025 -0.00045 1.92129 A22 1.91703 -0.00003 -0.00032 -0.00005 -0.00038 1.91665 A23 1.91484 -0.00001 0.00007 -0.00009 -0.00002 1.91482 A24 1.84802 0.00005 0.00039 0.00034 0.00073 1.84875 A25 1.93487 0.00000 -0.00052 0.00026 -0.00026 1.93461 A26 1.92613 -0.00008 -0.00008 -0.00049 -0.00057 1.92555 A27 1.91194 0.00010 0.00068 0.00012 0.00081 1.91274 A28 1.92117 0.00005 0.00006 -0.00006 0.00000 1.92118 A29 1.91314 -0.00011 -0.00078 0.00012 -0.00066 1.91248 A30 1.85491 0.00005 0.00068 0.00004 0.00072 1.85563 D1 0.76966 -0.00002 0.00036 0.00069 0.00105 0.77072 D2 -1.34272 -0.00008 0.00006 0.00032 0.00037 -1.34235 D3 2.91420 -0.00005 0.00018 0.00059 0.00076 2.91496 D4 -1.34345 0.00000 0.00027 0.00029 0.00056 -1.34289 D5 2.82734 -0.00006 -0.00004 -0.00008 -0.00012 2.82723 D6 0.80108 -0.00003 0.00008 0.00019 0.00027 0.80135 D7 2.90275 0.00007 0.00115 0.00063 0.00178 2.90453 D8 0.79036 0.00001 0.00084 0.00025 0.00110 0.79146 D9 -1.23590 0.00004 0.00096 0.00052 0.00149 -1.23442 D10 -1.03580 -0.00002 -0.00130 0.00046 -0.00084 -1.03664 D11 3.11420 -0.00003 -0.00097 0.00068 -0.00028 3.11392 D12 1.07775 -0.00009 -0.00215 0.00085 -0.00130 1.07645 D13 1.07613 0.00004 -0.00136 0.00105 -0.00031 1.07582 D14 -1.05706 0.00003 -0.00102 0.00128 0.00025 -1.05680 D15 -3.09351 -0.00003 -0.00221 0.00144 -0.00077 -3.09427 D16 3.11493 0.00002 -0.00168 0.00081 -0.00087 3.11406 D17 0.98175 0.00002 -0.00135 0.00104 -0.00031 0.98143 D18 -1.05470 -0.00005 -0.00254 0.00121 -0.00133 -1.05604 D19 -0.27580 0.00001 0.00028 -0.00086 -0.00058 -0.27638 D20 2.88248 0.00000 0.00024 -0.00104 -0.00080 2.88168 D21 1.84984 -0.00001 0.00013 -0.00085 -0.00072 1.84912 D22 -1.27507 -0.00002 0.00009 -0.00103 -0.00093 -1.27600 D23 -2.41601 -0.00004 -0.00020 -0.00091 -0.00111 -2.41712 D24 0.74227 -0.00005 -0.00024 -0.00108 -0.00133 0.74094 D25 0.02623 -0.00002 0.00020 -0.00023 -0.00003 0.02620 D26 -3.13218 -0.00002 -0.00009 -0.00035 -0.00045 -3.13263 D27 -3.13313 -0.00001 0.00023 -0.00004 0.00019 -3.13294 D28 -0.00836 -0.00002 -0.00005 -0.00016 -0.00022 -0.00858 D29 -0.28112 -0.00001 -0.00121 0.00155 0.00034 -0.28077 D30 1.84448 -0.00003 -0.00154 0.00153 -0.00001 1.84447 D31 -2.42261 0.00000 -0.00098 0.00175 0.00077 -2.42184 D32 2.87627 -0.00001 -0.00094 0.00167 0.00073 2.87700 D33 -1.28132 -0.00002 -0.00127 0.00164 0.00037 -1.28094 D34 0.73477 0.00001 -0.00071 0.00187 0.00116 0.73593 D35 0.77485 0.00004 0.00172 -0.00174 -0.00002 0.77483 D36 2.91092 -0.00003 0.00131 -0.00222 -0.00091 2.91001 D37 -1.33799 -0.00002 0.00172 -0.00214 -0.00042 -1.33841 D38 -1.33844 0.00003 0.00167 -0.00170 -0.00003 -1.33847 D39 0.79763 -0.00003 0.00126 -0.00218 -0.00093 0.79671 D40 2.83191 -0.00002 0.00167 -0.00210 -0.00044 2.83147 D41 2.92021 -0.00001 0.00134 -0.00203 -0.00068 2.91953 D42 -1.22690 -0.00007 0.00093 -0.00251 -0.00158 -1.22848 D43 0.80737 -0.00006 0.00134 -0.00243 -0.00109 0.80629 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.002676 0.001800 NO RMS Displacement 0.000651 0.001200 YES Predicted change in Energy=-7.150725D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055120 -0.155151 0.183855 2 6 0 0.440372 -0.320376 -0.131521 3 6 0 1.205513 0.961619 0.023154 4 6 0 0.623062 2.163164 0.091365 5 6 0 -0.863993 2.363700 0.053667 6 6 0 -1.611667 1.122073 -0.459484 7 1 0 -1.199259 -0.112305 1.280610 8 1 0 0.567723 -0.684999 -1.172811 9 1 0 2.287454 0.848249 0.061029 10 1 0 1.206698 3.076070 0.195448 11 1 0 -1.213504 2.617535 1.076634 12 1 0 -2.692122 1.217144 -0.251172 13 1 0 -1.113973 3.238294 -0.578734 14 1 0 -1.511578 1.057326 -1.560075 15 1 0 -1.617705 -1.037777 -0.170156 16 1 0 0.875190 -1.103283 0.520782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537288 0.000000 3 C 2.526551 1.500959 0.000000 4 C 2.863465 2.500205 1.337016 0.000000 5 C 2.529444 2.989972 2.499924 1.500989 0.000000 6 C 1.534579 2.529641 2.862723 2.526127 1.537523 7 H 1.107016 2.173890 2.918465 3.148478 2.783594 8 H 2.180573 1.110609 2.132712 3.116607 3.584498 9 H 3.492091 2.194191 1.088524 2.121350 3.496894 10 H 3.944204 3.497144 2.121460 1.088514 2.194388 11 H 2.917178 3.581378 3.115048 2.133116 1.110429 12 H 2.179958 3.491533 3.915623 3.464495 2.179351 13 H 3.478573 3.908979 3.305379 2.149936 1.107851 14 H 2.172498 2.783691 3.146165 2.916645 2.174889 15 H 1.104923 2.179871 3.464897 3.916050 3.491164 16 H 2.176826 1.107930 2.149551 3.304186 3.906780 6 7 8 9 10 6 C 0.000000 7 H 2.172947 0.000000 8 H 2.919604 3.077252 0.000000 9 H 3.943229 3.816701 2.613558 0.000000 10 H 3.491450 4.139075 4.052909 2.479776 0.000000 11 H 2.180505 2.737487 4.374872 4.051980 2.616128 12 H 1.104453 2.518418 3.885120 5.002972 4.342335 13 H 2.177225 3.832877 4.309670 4.206105 2.451773 14 H 1.107027 3.087891 2.740285 4.135739 3.813950 15 H 2.179151 1.770966 2.430198 4.342903 5.003465 16 H 3.478159 2.421304 1.771371 2.452415 4.205085 11 12 13 14 15 11 H 0.000000 12 H 2.431147 0.000000 13 H 1.770732 2.585130 0.000000 14 H 3.078203 1.769874 2.424405 0.000000 15 H 3.883191 2.499120 4.324981 2.516464 0.000000 16 H 4.303035 4.325045 4.900510 3.833388 2.587705 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 0.702021 1.193304 -0.311971 2 6 0 1.490637 -0.055828 0.113485 3 6 0 0.665507 -1.307729 0.044346 4 6 0 -0.668625 -1.306425 -0.043425 5 6 0 -1.490548 -0.052547 -0.115544 6 6 0 -0.699478 1.194223 0.313114 7 1 0 0.617051 1.218961 -1.415422 8 1 0 1.859546 0.067781 1.153716 9 1 0 1.234307 -2.234835 0.087075 10 1 0 -1.239584 -2.232304 -0.083649 11 1 0 -1.855421 0.072736 -1.156804 12 1 0 -1.247585 2.108672 0.024708 13 1 0 -2.396530 -0.154870 0.513791 14 1 0 -0.613770 1.217904 1.416565 15 1 0 1.251128 2.106707 -0.020369 16 1 0 2.393770 -0.160738 -0.519646 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7108638 4.5410254 2.5448278 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 146.4394352623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 -0.000011 -0.000464 Ang= 0.05 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) = -0.618449531882E-02 A.U. after 8 cycles NFock= 7 Conv=0.83D-08 -V/T= 0.9997 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 0.000012996 -0.000062688 -0.000083514 2 6 -0.000029163 0.000059357 -0.000045066 3 6 -0.000043805 0.000006792 -0.000000323 4 6 -0.000093873 -0.000025968 0.000005233 5 6 0.000000369 -0.000179522 -0.000122382 6 6 0.000181895 0.000200644 0.000067761 7 1 -0.000052784 -0.000016755 -0.000011570 8 1 -0.000014545 -0.000015480 0.000071884 9 1 -0.000009000 -0.000002474 0.000009827 10 1 -0.000011631 -0.000018430 -0.000000801 11 1 0.000008958 -0.000002330 0.000018428 12 1 -0.000113493 -0.000040269 0.000064637 13 1 0.000047990 -0.000041144 -0.000016042 14 1 0.000036093 0.000066968 -0.000002973 15 1 0.000081841 0.000032929 0.000084348 16 1 -0.000001850 0.000038369 -0.000039447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200644 RMS 0.000066248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224081 RMS 0.000041743 Search for a local minimum. Step number 69 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 62 63 64 65 66 67 68 69 DE= -1.13D-06 DEPred=-7.15D-07 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 6.12D-03 DXNew= 1.6061D+00 1.8346D-02 Trust test= 1.58D+00 RLast= 6.12D-03 DXMaxT set to 9.55D-01 ITU= 1 1 1 1 1 1 1 1 1 0 -1 0 0 0 -1 1 0 -1 0 0 ITU= 1 0 0 1 1 -1 -1 1 1 1 1 1 1 1 0 0 1 1 1 0 ITU= -1 1 1 1 0 -1 1 0 0 0 -1 0 -1 0 -1 0 0 1 0 0 ITU= 0 0 1 0 0 0 0 1 0 Eigenvalues --- 0.00128 0.00400 0.00771 0.01521 0.01740 Eigenvalues --- 0.02913 0.02971 0.03138 0.03447 0.03795 Eigenvalues --- 0.04127 0.04458 0.06102 0.06660 0.07672 Eigenvalues --- 0.07840 0.08350 0.09017 0.09151 0.10206 Eigenvalues --- 0.11056 0.11638 0.13592 0.13676 0.14948 Eigenvalues --- 0.17190 0.22749 0.23604 0.25129 0.25923 Eigenvalues --- 0.26323 0.27170 0.29041 0.29783 0.33977 Eigenvalues --- 0.38775 0.49049 0.54910 0.57124 0.62077 Eigenvalues --- 0.66944 0.91718 En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 65 RFO step: Lambda=-2.56237070D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76433 -0.71438 -0.51770 0.53516 -0.06740 Iteration 1 RMS(Cart)= 0.00116634 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90505 -0.00007 -0.00008 -0.00008 -0.00016 2.90489 R2 2.89993 0.00001 -0.00020 0.00014 -0.00005 2.89988 R3 2.09196 -0.00001 -0.00004 0.00012 0.00008 2.09203 R4 2.08800 -0.00009 -0.00024 0.00001 -0.00023 2.08777 R5 2.83640 -0.00008 0.00003 -0.00012 -0.00008 2.83632 R6 2.09875 -0.00006 -0.00020 -0.00003 -0.00022 2.09852 R7 2.09368 -0.00005 -0.00001 -0.00005 -0.00007 2.09362 R8 2.52659 -0.00008 -0.00006 0.00000 -0.00006 2.52653 R9 2.05701 -0.00001 0.00003 -0.00005 -0.00002 2.05699 R10 2.83646 -0.00013 -0.00027 0.00005 -0.00022 2.83624 R11 2.05699 -0.00002 0.00006 -0.00004 0.00002 2.05701 R12 2.90550 -0.00022 -0.00045 -0.00001 -0.00047 2.90503 R13 2.09841 0.00001 0.00002 0.00016 0.00018 2.09859 R14 2.09354 -0.00003 0.00010 -0.00008 0.00002 2.09355 R15 2.08711 0.00012 0.00007 0.00023 0.00030 2.08742 R16 2.09198 0.00000 0.00008 -0.00003 0.00005 2.09203 A1 1.93506 -0.00003 0.00009 -0.00005 0.00005 1.93510 A2 1.91142 0.00005 0.00011 0.00005 0.00015 1.91157 A3 1.92169 -0.00003 -0.00032 0.00026 -0.00006 1.92163 A4 1.91337 -0.00003 0.00000 -0.00011 -0.00011 1.91326 A5 1.92396 0.00007 0.00069 -0.00007 0.00062 1.92458 A6 1.85672 -0.00003 -0.00060 -0.00009 -0.00069 1.85604 A7 1.96380 0.00000 -0.00011 0.00009 -0.00002 1.96378 A8 1.91684 -0.00001 -0.00007 -0.00006 -0.00013 1.91672 A9 1.91448 0.00001 0.00018 0.00009 0.00027 1.91475 A10 1.89503 0.00002 0.00030 0.00009 0.00038 1.89541 A11 1.92071 -0.00001 -0.00023 -0.00011 -0.00034 1.92037 A12 1.84940 -0.00001 -0.00006 -0.00011 -0.00017 1.84923 A13 2.15407 -0.00001 -0.00019 -0.00005 -0.00024 2.15383 A14 2.00569 0.00000 0.00004 0.00009 0.00013 2.00582 A15 2.12330 0.00001 0.00016 -0.00004 0.00012 2.12343 A16 2.15361 0.00001 0.00022 -0.00002 0.00020 2.15381 A17 2.12351 0.00000 -0.00011 0.00003 -0.00009 2.12342 A18 2.00595 0.00000 -0.00011 0.00000 -0.00011 2.00584 A19 1.96304 0.00003 0.00015 0.00032 0.00047 1.96351 A20 1.89572 -0.00002 0.00008 -0.00009 -0.00001 1.89570 A21 1.92129 -0.00003 -0.00036 -0.00035 -0.00070 1.92058 A22 1.91665 0.00000 -0.00001 0.00000 -0.00001 1.91665 A23 1.91482 -0.00001 -0.00018 0.00003 -0.00014 1.91468 A24 1.84875 0.00002 0.00032 0.00007 0.00039 1.84914 A25 1.93461 0.00001 0.00020 0.00020 0.00040 1.93501 A26 1.92555 -0.00005 -0.00057 -0.00004 -0.00061 1.92494 A27 1.91274 0.00004 0.00063 -0.00025 0.00039 1.91313 A28 1.92118 0.00004 0.00016 0.00010 0.00026 1.92143 A29 1.91248 -0.00006 -0.00052 -0.00017 -0.00069 1.91179 A30 1.85563 0.00002 0.00009 0.00016 0.00025 1.85587 D1 0.77072 -0.00002 0.00029 0.00048 0.00077 0.77149 D2 -1.34235 -0.00004 0.00004 0.00035 0.00039 -1.34196 D3 2.91496 -0.00003 0.00005 0.00047 0.00051 2.91547 D4 -1.34289 0.00000 0.00016 0.00061 0.00077 -1.34212 D5 2.82723 -0.00002 -0.00009 0.00048 0.00039 2.82762 D6 0.80135 -0.00001 -0.00008 0.00060 0.00052 0.80186 D7 2.90453 0.00003 0.00101 0.00054 0.00155 2.90608 D8 0.79146 0.00001 0.00076 0.00041 0.00117 0.79263 D9 -1.23442 0.00002 0.00076 0.00053 0.00129 -1.23312 D10 -1.03664 0.00001 0.00027 0.00054 0.00082 -1.03582 D11 3.11392 -0.00001 0.00032 0.00032 0.00064 3.11456 D12 1.07645 -0.00003 0.00018 0.00030 0.00047 1.07692 D13 1.07582 0.00004 0.00047 0.00050 0.00097 1.07679 D14 -1.05680 0.00001 0.00052 0.00027 0.00079 -1.05601 D15 -3.09427 -0.00001 0.00037 0.00025 0.00062 -3.09365 D16 3.11406 0.00003 0.00014 0.00029 0.00043 3.11449 D17 0.98143 0.00000 0.00019 0.00006 0.00026 0.98169 D18 -1.05604 -0.00002 0.00005 0.00004 0.00009 -1.05595 D19 -0.27638 -0.00001 -0.00029 -0.00073 -0.00102 -0.27740 D20 2.88168 -0.00001 -0.00083 -0.00066 -0.00148 2.88020 D21 1.84912 0.00000 -0.00025 -0.00068 -0.00093 1.84819 D22 -1.27600 0.00000 -0.00079 -0.00061 -0.00139 -1.27740 D23 -2.41712 -0.00001 -0.00028 -0.00083 -0.00110 -2.41823 D24 0.74094 -0.00001 -0.00081 -0.00075 -0.00157 0.73937 D25 0.02620 -0.00001 -0.00038 -0.00013 -0.00051 0.02569 D26 -3.13263 -0.00001 -0.00082 0.00041 -0.00041 -3.13304 D27 -3.13294 0.00000 0.00019 -0.00021 -0.00002 -3.13296 D28 -0.00858 0.00000 -0.00025 0.00033 0.00008 -0.00850 D29 -0.28077 0.00000 0.00101 0.00109 0.00209 -0.27868 D30 1.84447 0.00000 0.00115 0.00123 0.00238 1.84685 D31 -2.42184 0.00000 0.00138 0.00107 0.00246 -2.41938 D32 2.87700 -0.00001 0.00142 0.00058 0.00200 2.87899 D33 -1.28094 0.00000 0.00156 0.00072 0.00229 -1.27866 D34 0.73593 0.00000 0.00180 0.00057 0.00236 0.73830 D35 0.77483 0.00001 -0.00093 -0.00120 -0.00213 0.77270 D36 2.91001 -0.00002 -0.00141 -0.00105 -0.00246 2.90755 D37 -1.33841 -0.00001 -0.00152 -0.00090 -0.00242 -1.34083 D38 -1.33847 0.00001 -0.00113 -0.00129 -0.00243 -1.34089 D39 0.79671 -0.00001 -0.00160 -0.00115 -0.00275 0.79395 D40 2.83147 0.00000 -0.00171 -0.00100 -0.00271 2.82876 D41 2.91953 -0.00001 -0.00141 -0.00140 -0.00281 2.91672 D42 -1.22848 -0.00003 -0.00189 -0.00125 -0.00314 -1.23162 D43 0.80629 -0.00002 -0.00200 -0.00110 -0.00310 0.80318 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.004885 0.001800 NO RMS Displacement 0.001166 0.001200 YES Predicted change in Energy=-3.199507D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054930 -0.155254 0.183786 2 6 0 0.440377 -0.320229 -0.132181 3 6 0 1.205578 0.961548 0.023572 4 6 0 0.622972 2.162967 0.092015 5 6 0 -0.863902 2.363692 0.052910 6 6 0 -1.611907 1.122043 -0.458968 7 1 0 -1.198832 -0.112690 1.280625 8 1 0 0.567233 -0.684140 -1.173655 9 1 0 2.287465 0.848106 0.062486 10 1 0 1.206513 3.075813 0.197272 11 1 0 -1.214128 2.619290 1.075298 12 1 0 -2.692295 1.216679 -0.249261 13 1 0 -1.112514 3.237364 -0.581319 14 1 0 -1.512872 1.057790 -1.559709 15 1 0 -1.617329 -1.038130 -0.169512 16 1 0 0.875661 -1.103567 0.519233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537204 0.000000 3 C 2.526423 1.500914 0.000000 4 C 2.863202 2.499974 1.336983 0.000000 5 C 2.529566 2.989788 2.499924 1.500872 0.000000 6 C 1.534550 2.529586 2.863010 2.526220 1.537277 7 H 1.107057 2.173960 2.918109 3.148076 2.784229 8 H 2.180316 1.110491 2.132868 3.116255 3.583558 9 H 3.491855 2.194228 1.088514 2.121384 3.496886 10 H 3.943868 3.496942 2.121389 1.088525 2.194214 11 H 2.918601 3.582759 3.115961 2.133076 1.110525 12 H 2.179608 3.491336 3.915730 3.464524 2.179442 13 H 3.478298 3.907642 3.304358 2.149330 1.107861 14 H 2.172777 2.784233 3.147382 2.917437 2.174185 15 H 1.104800 2.179663 3.464795 3.915912 3.491348 16 H 2.176925 1.107895 2.149238 3.304030 3.907099 6 7 8 9 10 6 C 0.000000 7 H 2.172873 0.000000 8 H 2.919199 3.077178 0.000000 9 H 3.943610 3.815922 2.614387 0.000000 10 H 3.491613 4.138344 4.052822 2.479779 0.000000 11 H 2.180355 2.739728 4.375350 4.052658 2.615118 12 H 1.104614 2.517578 3.884860 5.003103 4.342404 13 H 2.176912 3.833686 4.307041 4.205104 2.451569 14 H 1.107054 3.088064 2.740473 4.137396 3.815030 15 H 2.179487 1.770444 2.430211 4.342710 5.003313 16 H 3.478248 2.421792 1.771134 2.451701 4.204800 11 12 13 14 15 11 H 0.000000 12 H 2.430381 0.000000 13 H 1.771079 2.586337 0.000000 14 H 3.077465 1.770186 2.422411 0.000000 15 H 3.884436 2.499214 4.324843 2.517229 0.000000 16 H 4.305356 4.324862 4.899769 3.833869 2.587209 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 0.701223 1.193680 -0.312065 2 6 0 1.490514 -0.054659 0.114157 3 6 0 0.666612 -1.307266 0.044139 4 6 0 -0.667471 -1.306855 -0.043870 5 6 0 -1.490498 -0.053771 -0.114754 6 6 0 -0.700515 1.193897 0.312413 7 1 0 0.616584 1.219005 -1.415591 8 1 0 1.858473 0.069554 1.154526 9 1 0 1.236201 -2.233917 0.085965 10 1 0 -1.237668 -2.233170 -0.085128 11 1 0 -1.857383 0.070992 -1.155472 12 1 0 -1.248905 2.107887 0.022477 13 1 0 -2.395000 -0.157403 0.516510 14 1 0 -0.615722 1.218560 1.415939 15 1 0 1.249926 2.107446 -0.021308 16 1 0 2.394303 -0.159115 -0.518050 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110424 4.5413731 2.5448346 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 146.4414061379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000051 0.000016 -0.000392 Ang= 0.05 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) = -0.618501523527E-02 A.U. after 9 cycles NFock= 8 Conv=0.32D-08 -V/T= 0.9997 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 0.000030215 -0.000049039 0.000005782 2 6 0.000012645 0.000034530 -0.000014997 3 6 -0.000040317 -0.000002088 0.000004381 4 6 -0.000006466 -0.000007454 0.000014817 5 6 -0.000010558 -0.000056843 -0.000010940 6 6 0.000059950 0.000087763 0.000000839 7 1 -0.000025544 0.000007930 -0.000008220 8 1 0.000008165 -0.000012811 0.000010307 9 1 -0.000009005 0.000000276 -0.000001331 10 1 -0.000005799 -0.000011117 -0.000003141 11 1 0.000022329 0.000006859 -0.000024580 12 1 -0.000051649 -0.000008484 0.000024265 13 1 -0.000001937 -0.000005604 0.000004540 14 1 0.000006457 -0.000004814 0.000001355 15 1 0.000031490 0.000018449 0.000012437 16 1 -0.000019976 0.000002446 -0.000015514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087763 RMS 0.000024898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058816 RMS 0.000013970 Search for a local minimum. Step number 70 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 62 63 64 65 66 67 68 69 70 DE= -5.20D-07 DEPred=-3.20D-07 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.10D-02 DXMaxT set to 9.55D-01 ITU= 0 1 1 1 1 1 1 1 1 1 0 -1 0 0 0 -1 1 0 -1 0 ITU= 0 1 0 0 1 1 -1 -1 1 1 1 1 1 1 1 0 0 1 1 1 ITU= 0 -1 1 1 1 0 -1 1 0 0 0 -1 0 -1 0 -1 0 0 1 0 ITU= 0 0 0 1 0 0 0 0 1 0 Eigenvalues --- 0.00115 0.00346 0.00780 0.01527 0.01738 Eigenvalues --- 0.02912 0.03014 0.03098 0.03412 0.03898 Eigenvalues --- 0.04129 0.04418 0.05939 0.06651 0.07604 Eigenvalues --- 0.07959 0.08404 0.09050 0.09357 0.10152 Eigenvalues --- 0.11063 0.11635 0.13297 0.13750 0.15149 Eigenvalues --- 0.17762 0.22769 0.23618 0.24997 0.25731 Eigenvalues --- 0.26317 0.27171 0.29079 0.29976 0.33986 Eigenvalues --- 0.38661 0.46098 0.54059 0.56477 0.62657 Eigenvalues --- 0.66403 0.87226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 70 69 68 67 66 RFO step: Lambda=-2.86166335D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30007 -0.28574 -0.23271 0.28473 -0.06634 Iteration 1 RMS(Cart)= 0.00050079 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90489 -0.00003 -0.00007 -0.00001 -0.00008 2.90481 R2 2.89988 0.00002 0.00004 0.00002 0.00006 2.89994 R3 2.09203 0.00000 0.00006 -0.00007 -0.00001 2.09202 R4 2.08777 -0.00003 -0.00011 0.00001 -0.00010 2.08767 R5 2.83632 -0.00004 -0.00004 -0.00003 -0.00008 2.83624 R6 2.09852 0.00000 -0.00004 0.00002 -0.00002 2.09850 R7 2.09362 -0.00002 0.00000 -0.00002 -0.00003 2.09359 R8 2.52653 -0.00003 -0.00001 -0.00002 -0.00003 2.52650 R9 2.05699 -0.00001 -0.00001 0.00000 -0.00001 2.05699 R10 2.83624 -0.00003 -0.00004 0.00000 -0.00004 2.83619 R11 2.05701 -0.00001 0.00000 -0.00002 -0.00002 2.05699 R12 2.90503 -0.00006 -0.00019 0.00000 -0.00019 2.90484 R13 2.09859 -0.00003 0.00005 -0.00008 -0.00004 2.09855 R14 2.09355 -0.00001 -0.00003 0.00006 0.00003 2.09358 R15 2.08742 0.00005 0.00012 0.00002 0.00014 2.08755 R16 2.09203 0.00000 0.00002 -0.00001 0.00000 2.09203 A1 1.93510 0.00000 0.00006 0.00007 0.00013 1.93523 A2 1.91157 0.00002 0.00011 0.00006 0.00017 1.91174 A3 1.92163 -0.00001 -0.00010 -0.00005 -0.00014 1.92149 A4 1.91326 -0.00002 -0.00005 -0.00009 -0.00015 1.91311 A5 1.92458 0.00001 0.00010 0.00000 0.00010 1.92468 A6 1.85604 0.00000 -0.00012 0.00000 -0.00012 1.85592 A7 1.96378 -0.00001 -0.00009 0.00000 -0.00009 1.96368 A8 1.91672 0.00001 0.00000 0.00009 0.00009 1.91681 A9 1.91475 -0.00001 -0.00005 -0.00003 -0.00009 1.91466 A10 1.89541 0.00001 0.00003 0.00006 0.00009 1.89549 A11 1.92037 0.00001 0.00005 0.00005 0.00010 1.92047 A12 1.84923 -0.00001 0.00008 -0.00017 -0.00009 1.84914 A13 2.15383 0.00001 -0.00004 0.00005 0.00001 2.15384 A14 2.00582 -0.00001 0.00003 -0.00003 0.00000 2.00581 A15 2.12343 -0.00001 0.00001 -0.00002 -0.00001 2.12342 A16 2.15381 0.00000 0.00008 -0.00002 0.00006 2.15387 A17 2.12342 0.00000 -0.00004 0.00001 -0.00003 2.12339 A18 2.00584 0.00000 -0.00005 0.00002 -0.00003 2.00581 A19 1.96351 0.00000 0.00016 0.00003 0.00019 1.96370 A20 1.89570 -0.00001 -0.00010 -0.00005 -0.00015 1.89556 A21 1.92058 0.00001 -0.00013 0.00004 -0.00009 1.92049 A22 1.91665 0.00002 0.00012 -0.00003 0.00008 1.91673 A23 1.91468 0.00000 -0.00008 0.00000 -0.00008 1.91460 A24 1.84914 0.00000 0.00003 0.00001 0.00004 1.84918 A25 1.93501 0.00000 0.00018 0.00002 0.00020 1.93521 A26 1.92494 -0.00001 -0.00010 -0.00013 -0.00023 1.92471 A27 1.91313 0.00000 -0.00004 0.00002 -0.00003 1.91311 A28 1.92143 0.00001 0.00008 -0.00002 0.00005 1.92149 A29 1.91179 0.00000 -0.00005 0.00009 0.00004 1.91184 A30 1.85587 0.00001 -0.00007 0.00003 -0.00004 1.85583 D1 0.77149 0.00000 0.00036 -0.00012 0.00024 0.77173 D2 -1.34196 -0.00001 0.00039 -0.00026 0.00013 -1.34183 D3 2.91547 0.00000 0.00032 -0.00008 0.00024 2.91571 D4 -1.34212 0.00001 0.00032 -0.00009 0.00023 -1.34189 D5 2.82762 0.00000 0.00035 -0.00023 0.00012 2.82774 D6 0.80186 0.00001 0.00028 -0.00005 0.00022 0.80209 D7 2.90608 0.00000 0.00046 -0.00011 0.00036 2.90643 D8 0.79263 0.00000 0.00049 -0.00024 0.00024 0.79288 D9 -1.23312 0.00001 0.00042 -0.00007 0.00035 -1.23277 D10 -1.03582 0.00000 0.00033 0.00015 0.00048 -1.03535 D11 3.11456 -0.00001 0.00018 0.00026 0.00043 3.11500 D12 1.07692 -0.00001 0.00035 0.00029 0.00064 1.07756 D13 1.07679 0.00001 0.00046 0.00022 0.00068 1.07746 D14 -1.05601 0.00001 0.00031 0.00032 0.00063 -1.05538 D15 -3.09365 0.00001 0.00049 0.00035 0.00084 -3.09281 D16 3.11449 0.00001 0.00034 0.00017 0.00050 3.11499 D17 0.98169 0.00000 0.00019 0.00027 0.00046 0.98215 D18 -1.05595 0.00000 0.00036 0.00030 0.00067 -1.05528 D19 -0.27740 -0.00001 -0.00052 0.00002 -0.00050 -0.27790 D20 2.88020 -0.00001 -0.00061 0.00005 -0.00057 2.87963 D21 1.84819 0.00000 -0.00056 0.00017 -0.00039 1.84780 D22 -1.27740 0.00000 -0.00066 0.00021 -0.00045 -1.27785 D23 -2.41823 0.00000 -0.00042 0.00003 -0.00040 -2.41862 D24 0.73937 0.00001 -0.00052 0.00006 -0.00046 0.73891 D25 0.02569 0.00000 -0.00011 0.00007 -0.00004 0.02565 D26 -3.13304 0.00000 0.00000 -0.00008 -0.00007 -3.13311 D27 -3.13296 0.00000 -0.00001 0.00004 0.00003 -3.13293 D28 -0.00850 0.00000 0.00010 -0.00011 -0.00001 -0.00851 D29 -0.27868 0.00000 0.00084 -0.00004 0.00080 -0.27788 D30 1.84685 0.00001 0.00102 -0.00010 0.00093 1.84778 D31 -2.41938 0.00000 0.00093 -0.00009 0.00084 -2.41854 D32 2.87899 0.00000 0.00073 0.00010 0.00083 2.87983 D33 -1.27866 0.00001 0.00091 0.00004 0.00096 -1.27770 D34 0.73830 0.00000 0.00082 0.00005 0.00087 0.73917 D35 0.77270 -0.00001 -0.00093 -0.00008 -0.00101 0.77169 D36 2.90755 -0.00001 -0.00089 -0.00025 -0.00113 2.90641 D37 -1.34083 0.00000 -0.00096 -0.00018 -0.00113 -1.34197 D38 -1.34089 0.00000 -0.00099 -0.00002 -0.00101 -1.34190 D39 0.79395 0.00000 -0.00095 -0.00018 -0.00113 0.79282 D40 2.82876 0.00001 -0.00102 -0.00011 -0.00113 2.82763 D41 2.91672 0.00000 -0.00105 -0.00001 -0.00106 2.91566 D42 -1.23162 -0.00001 -0.00101 -0.00018 -0.00118 -1.23280 D43 0.80318 0.00000 -0.00108 -0.00010 -0.00118 0.80200 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001919 0.001800 NO RMS Displacement 0.000501 0.001200 YES Predicted change in Energy=-4.443020D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054780 -0.155299 0.183723 2 6 0 0.440456 -0.320203 -0.132413 3 6 0 1.205580 0.961514 0.023824 4 6 0 0.622969 2.162917 0.092237 5 6 0 -0.863852 2.363754 0.052565 6 6 0 -1.612025 1.122080 -0.458705 7 1 0 -1.198758 -0.112910 1.280554 8 1 0 0.567314 -0.683812 -1.173981 9 1 0 2.287446 0.848058 0.063187 10 1 0 1.206498 3.075708 0.197921 11 1 0 -1.214179 2.620129 1.074702 12 1 0 -2.692360 1.216563 -0.248276 13 1 0 -1.112097 3.237060 -0.582335 14 1 0 -1.513759 1.057741 -1.559512 15 1 0 -1.617030 -1.038198 -0.169591 16 1 0 0.875670 -1.103818 0.518693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537162 0.000000 3 C 2.526275 1.500875 0.000000 4 C 2.863100 2.499933 1.336969 0.000000 5 C 2.529681 2.989827 2.499931 1.500849 0.000000 6 C 1.534580 2.529689 2.863130 2.526278 1.537177 7 H 1.107051 2.174044 2.917978 3.148043 2.784597 8 H 2.180338 1.110481 2.132890 3.116131 3.583338 9 H 3.491666 2.194189 1.088511 2.121363 3.496874 10 H 3.943727 3.496878 2.121350 1.088514 2.194164 11 H 2.919290 3.583365 3.116181 2.132931 1.110505 12 H 2.179519 3.491363 3.915741 3.464526 2.179448 13 H 3.478252 3.907298 3.304113 2.149252 1.107875 14 H 2.172786 2.784654 3.148177 2.918098 2.174130 15 H 1.104747 2.179484 3.464590 3.915774 3.491405 16 H 2.176816 1.107882 2.149263 3.304131 3.907335 6 7 8 9 10 6 C 0.000000 7 H 2.172788 0.000000 8 H 2.919313 3.077284 0.000000 9 H 3.943772 3.815633 2.614588 0.000000 10 H 3.491689 4.138192 4.052735 2.479722 0.000000 11 H 2.180314 2.740824 4.375651 4.052749 2.614570 12 H 1.104686 2.517075 3.885078 5.003127 4.342419 13 H 2.176776 3.834079 4.306240 4.204869 2.451677 14 H 1.107056 3.087980 2.740895 4.138391 3.815830 15 H 2.179544 1.770319 2.430174 4.342474 5.003159 16 H 3.478297 2.421896 1.771054 2.451616 4.204851 11 12 13 14 15 11 H 0.000000 12 H 2.430080 0.000000 13 H 1.771101 2.586742 0.000000 14 H 3.077319 1.770216 2.421908 0.000000 15 H 3.885089 2.499295 4.324714 2.517043 0.000000 16 H 4.306320 4.324725 4.899663 3.834142 2.586811 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 0.700857 1.193833 -0.312077 2 6 0 1.490535 -0.054117 0.114416 3 6 0 0.667147 -1.306994 0.044008 4 6 0 -0.666924 -1.307094 -0.043979 5 6 0 -1.490524 -0.054389 -0.114399 6 6 0 -0.701070 1.193737 0.312050 7 1 0 0.616338 1.219178 -1.415607 8 1 0 1.858167 0.070199 1.154878 9 1 0 1.237106 -2.233430 0.085463 10 1 0 -1.236709 -2.233633 -0.085591 11 1 0 -1.858200 0.069921 -1.154871 12 1 0 -1.249643 2.107451 0.021318 13 1 0 -2.394509 -0.158440 0.517559 14 1 0 -0.616547 1.219256 1.415580 15 1 0 1.249287 2.107714 -0.021365 16 1 0 2.394581 -0.158067 -0.517482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112164 4.5412782 2.5447522 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 146.4414654084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000030 0.000006 -0.000193 Ang= 0.02 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) = -0.618507430369E-02 A.U. after 8 cycles NFock= 7 Conv=0.42D-08 -V/T= 0.9997 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 0.000009661 -0.000027615 0.000011060 2 6 0.000009631 0.000028827 -0.000004831 3 6 -0.000012978 -0.000005390 0.000004432 4 6 0.000002949 -0.000005275 0.000008134 5 6 0.000002988 -0.000020384 0.000001075 6 6 0.000011181 0.000019375 -0.000016644 7 1 -0.000007124 0.000008126 0.000000039 8 1 0.000004172 -0.000006837 0.000002916 9 1 -0.000004036 0.000001526 -0.000002520 10 1 -0.000001117 -0.000002535 -0.000004254 11 1 0.000007232 0.000009248 -0.000013469 12 1 -0.000024972 0.000001082 0.000014150 13 1 -0.000004366 0.000001072 0.000009075 14 1 0.000010673 -0.000005109 0.000002363 15 1 0.000003206 0.000004327 -0.000003578 16 1 -0.000007100 -0.000000437 -0.000007949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028827 RMS 0.000010445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027210 RMS 0.000005157 Search for a local minimum. Step number 71 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 62 63 64 65 66 67 68 69 70 71 DE= -5.91D-08 DEPred=-4.44D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 4.61D-03 DXMaxT set to 9.55D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 -1 0 0 0 -1 1 0 -1 ITU= 0 0 1 0 0 1 1 -1 -1 1 1 1 1 1 1 1 0 0 1 1 ITU= 1 0 -1 1 1 1 0 -1 1 0 0 0 -1 0 -1 0 -1 0 0 1 ITU= 0 0 0 0 1 0 0 0 0 1 0 Eigenvalues --- 0.00122 0.00313 0.00780 0.01526 0.01741 Eigenvalues --- 0.02915 0.03018 0.03136 0.03392 0.03869 Eigenvalues --- 0.04179 0.04365 0.06085 0.06662 0.07798 Eigenvalues --- 0.07924 0.08502 0.08939 0.09166 0.09557 Eigenvalues --- 0.11066 0.11635 0.13600 0.13663 0.14925 Eigenvalues --- 0.17764 0.22752 0.23652 0.24998 0.25621 Eigenvalues --- 0.26392 0.27247 0.28336 0.29361 0.33959 Eigenvalues --- 0.37940 0.44745 0.52842 0.55790 0.62990 Eigenvalues --- 0.66743 0.85124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 69 68 67 RFO step: Lambda=-4.26771445D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.24122 -0.22596 -0.08713 0.10581 -0.03394 Iteration 1 RMS(Cart)= 0.00006534 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90481 0.00000 -0.00001 0.00000 -0.00001 2.90480 R2 2.89994 0.00001 0.00003 0.00001 0.00004 2.89997 R3 2.09202 0.00000 -0.00001 0.00002 0.00001 2.09204 R4 2.08767 0.00000 -0.00002 -0.00001 -0.00003 2.08764 R5 2.83624 -0.00002 -0.00003 -0.00002 -0.00005 2.83620 R6 2.09850 0.00000 0.00001 -0.00001 0.00000 2.09851 R7 2.09359 -0.00001 0.00000 -0.00001 -0.00001 2.09359 R8 2.52650 -0.00001 0.00000 0.00000 -0.00001 2.52650 R9 2.05699 0.00000 0.00000 0.00000 -0.00001 2.05698 R10 2.83619 -0.00001 0.00000 0.00000 0.00000 2.83619 R11 2.05699 0.00000 -0.00001 0.00000 -0.00001 2.05698 R12 2.90484 -0.00001 -0.00003 -0.00001 -0.00003 2.90481 R13 2.09855 -0.00001 -0.00002 0.00000 -0.00002 2.09854 R14 2.09358 0.00000 0.00001 -0.00001 0.00000 2.09358 R15 2.08755 0.00003 0.00003 0.00003 0.00006 2.08761 R16 2.09203 0.00000 0.00000 -0.00001 -0.00001 2.09202 A1 1.93523 -0.00001 0.00002 -0.00002 0.00000 1.93523 A2 1.91174 0.00001 0.00002 0.00005 0.00006 1.91180 A3 1.92149 0.00000 0.00001 -0.00001 0.00000 1.92149 A4 1.91311 -0.00001 -0.00005 -0.00002 -0.00006 1.91305 A5 1.92468 0.00000 -0.00001 0.00000 -0.00002 1.92467 A6 1.85592 0.00000 0.00001 0.00001 0.00002 1.85594 A7 1.96368 0.00000 0.00002 0.00001 0.00003 1.96372 A8 1.91681 0.00000 0.00004 -0.00002 0.00002 1.91683 A9 1.91466 0.00000 -0.00005 -0.00001 -0.00006 1.91460 A10 1.89549 0.00000 -0.00002 0.00003 0.00002 1.89551 A11 1.92047 0.00000 0.00002 0.00002 0.00004 1.92051 A12 1.84914 0.00000 -0.00002 -0.00004 -0.00006 1.84908 A13 2.15384 0.00000 0.00001 -0.00001 0.00000 2.15384 A14 2.00581 0.00000 0.00000 0.00001 0.00001 2.00582 A15 2.12342 0.00000 -0.00001 0.00000 -0.00001 2.12341 A16 2.15387 0.00000 0.00000 0.00000 -0.00001 2.15386 A17 2.12339 0.00000 0.00000 0.00000 0.00001 2.12340 A18 2.00581 0.00000 0.00000 0.00000 0.00000 2.00581 A19 1.96370 0.00000 0.00005 -0.00001 0.00004 1.96374 A20 1.89556 0.00000 -0.00004 0.00001 -0.00003 1.89553 A21 1.92049 0.00000 -0.00001 -0.00001 -0.00002 1.92046 A22 1.91673 0.00001 0.00002 0.00003 0.00004 1.91678 A23 1.91460 0.00000 -0.00001 0.00001 0.00000 1.91460 A24 1.84918 -0.00001 -0.00002 -0.00002 -0.00004 1.84915 A25 1.93521 0.00000 0.00005 -0.00002 0.00004 1.93524 A26 1.92471 0.00000 -0.00004 0.00002 -0.00002 1.92469 A27 1.91311 0.00000 -0.00003 -0.00004 -0.00007 1.91303 A28 1.92149 0.00000 0.00001 0.00000 0.00001 1.92150 A29 1.91184 0.00000 0.00002 -0.00001 0.00001 1.91185 A30 1.85583 0.00001 -0.00002 0.00006 0.00003 1.85586 D1 0.77173 0.00000 -0.00002 0.00000 -0.00002 0.77171 D2 -1.34183 0.00000 -0.00004 -0.00004 -0.00007 -1.34190 D3 2.91571 0.00000 -0.00001 0.00002 0.00002 2.91572 D4 -1.34189 0.00001 0.00001 0.00001 0.00002 -1.34187 D5 2.82774 0.00000 0.00000 -0.00003 -0.00004 2.82770 D6 0.80209 0.00001 0.00002 0.00003 0.00005 0.80214 D7 2.90643 0.00000 -0.00002 -0.00002 -0.00004 2.90639 D8 0.79288 -0.00001 -0.00003 -0.00007 -0.00010 0.79278 D9 -1.23277 0.00000 0.00000 0.00000 -0.00001 -1.23278 D10 -1.03535 0.00000 0.00016 -0.00004 0.00012 -1.03523 D11 3.11500 0.00000 0.00013 -0.00004 0.00009 3.11509 D12 1.07756 0.00000 0.00020 -0.00009 0.00010 1.07766 D13 1.07746 0.00000 0.00016 -0.00001 0.00015 1.07762 D14 -1.05538 0.00000 0.00013 -0.00001 0.00013 -1.05525 D15 -3.09281 0.00000 0.00020 -0.00006 0.00014 -3.09267 D16 3.11499 0.00000 0.00014 -0.00001 0.00013 3.11513 D17 0.98215 0.00000 0.00011 -0.00001 0.00011 0.98226 D18 -1.05528 0.00000 0.00018 -0.00006 0.00012 -1.05516 D19 -0.27790 0.00000 -0.00006 0.00001 -0.00005 -0.27795 D20 2.87963 0.00000 -0.00006 0.00005 -0.00001 2.87962 D21 1.84780 0.00000 -0.00001 0.00002 0.00001 1.84781 D22 -1.27785 0.00000 -0.00002 0.00006 0.00005 -1.27780 D23 -2.41862 0.00000 -0.00003 0.00001 -0.00002 -2.41865 D24 0.73891 0.00000 -0.00003 0.00005 0.00001 0.73892 D25 0.02565 0.00000 -0.00001 0.00001 0.00000 0.02565 D26 -3.13311 0.00000 0.00000 0.00009 0.00009 -3.13302 D27 -3.13293 0.00000 -0.00001 -0.00003 -0.00004 -3.13297 D28 -0.00851 0.00000 0.00000 0.00005 0.00005 -0.00845 D29 -0.27788 0.00000 0.00015 -0.00006 0.00009 -0.27779 D30 1.84778 0.00001 0.00018 -0.00002 0.00016 1.84793 D31 -2.41854 0.00000 0.00013 -0.00005 0.00008 -2.41846 D32 2.87983 0.00000 0.00014 -0.00013 0.00000 2.87983 D33 -1.27770 0.00000 0.00017 -0.00010 0.00007 -1.27763 D34 0.73917 0.00000 0.00012 -0.00013 0.00000 0.73916 D35 0.77169 0.00000 -0.00021 0.00007 -0.00014 0.77156 D36 2.90641 0.00000 -0.00021 0.00008 -0.00013 2.90629 D37 -1.34197 0.00000 -0.00022 0.00014 -0.00007 -1.34204 D38 -1.34190 0.00000 -0.00021 0.00005 -0.00016 -1.34206 D39 0.79282 0.00000 -0.00021 0.00006 -0.00015 0.79267 D40 2.82763 0.00000 -0.00022 0.00012 -0.00010 2.82753 D41 2.91566 0.00000 -0.00020 0.00006 -0.00014 2.91552 D42 -1.23280 0.00000 -0.00020 0.00007 -0.00013 -1.23293 D43 0.80200 0.00001 -0.00020 0.00013 -0.00008 0.80193 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000273 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-5.233725D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5372 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5346 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1071 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1047 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5009 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1105 -DE/DX = 0.0 ! ! R7 R(2,16) 1.1079 -DE/DX = 0.0 ! ! R8 R(3,4) 1.337 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5008 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0885 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5372 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1105 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1079 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1047 -DE/DX = 0.0 ! ! R16 R(6,14) 1.1071 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8806 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.5348 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.0933 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.6133 -DE/DX = 0.0 ! ! A5 A(6,1,15) 110.2761 -DE/DX = 0.0 ! ! A6 A(7,1,15) 106.3362 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5109 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.8249 -DE/DX = 0.0 ! ! A9 A(1,2,16) 109.7021 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.6039 -DE/DX = 0.0 ! ! A11 A(3,2,16) 110.0347 -DE/DX = 0.0 ! ! A12 A(8,2,16) 105.9477 -DE/DX = 0.0 ! ! A13 A(2,3,4) 123.4059 -DE/DX = 0.0 ! ! A14 A(2,3,9) 114.9247 -DE/DX = 0.0 ! ! A15 A(4,3,9) 121.6629 -DE/DX = 0.0 ! ! A16 A(3,4,5) 123.4076 -DE/DX = 0.0 ! ! A17 A(3,4,10) 121.6614 -DE/DX = 0.0 ! ! A18 A(5,4,10) 114.9244 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.5116 -DE/DX = 0.0 ! ! A20 A(4,5,11) 108.6074 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.0359 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.8206 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.6983 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.9505 -DE/DX = 0.0 ! ! A25 A(1,6,5) 110.8792 -DE/DX = 0.0 ! ! A26 A(1,6,12) 110.2778 -DE/DX = 0.0 ! ! A27 A(1,6,14) 109.6128 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.0931 -DE/DX = 0.0 ! ! A29 A(5,6,14) 109.5402 -DE/DX = 0.0 ! ! A30 A(12,6,14) 106.3312 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 44.2168 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -76.8811 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 167.0579 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -76.8847 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 162.0174 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 45.9563 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 166.5263 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) 45.4284 -DE/DX = 0.0 ! ! D9 D(15,1,2,16) -70.6327 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -59.3211 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 178.4761 -DE/DX = 0.0 ! ! D12 D(2,1,6,14) 61.7397 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) 61.7342 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) -60.4687 -DE/DX = 0.0 ! ! D15 D(7,1,6,14) -177.2051 -DE/DX = 0.0 ! ! D16 D(15,1,6,5) 178.4759 -DE/DX = 0.0 ! ! D17 D(15,1,6,12) 56.2731 -DE/DX = 0.0 ! ! D18 D(15,1,6,14) -60.4633 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -15.9227 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 164.9908 -DE/DX = 0.0 ! ! D21 D(8,2,3,4) 105.8711 -DE/DX = 0.0 ! ! D22 D(8,2,3,9) -73.2154 -DE/DX = 0.0 ! ! D23 D(16,2,3,4) -138.5769 -DE/DX = 0.0 ! ! D24 D(16,2,3,9) 42.3366 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4696 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -179.514 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5037 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.4873 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -15.9214 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 105.8699 -DE/DX = 0.0 ! ! D31 D(3,4,5,13) -138.5721 -DE/DX = 0.0 ! ! D32 D(10,4,5,6) 165.0018 -DE/DX = 0.0 ! ! D33 D(10,4,5,11) -73.2069 -DE/DX = 0.0 ! ! D34 D(10,4,5,13) 42.3511 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) 44.2146 -DE/DX = 0.0 ! ! D36 D(4,5,6,12) 166.5251 -DE/DX = 0.0 ! ! D37 D(4,5,6,14) -76.889 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) -76.8851 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) 45.4253 -DE/DX = 0.0 ! ! D40 D(11,5,6,14) 162.0112 -DE/DX = 0.0 ! ! D41 D(13,5,6,1) 167.0551 -DE/DX = 0.0 ! ! D42 D(13,5,6,12) -70.6345 -DE/DX = 0.0 ! ! D43 D(13,5,6,14) 45.9515 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054780 -0.155299 0.183723 2 6 0 0.440456 -0.320203 -0.132413 3 6 0 1.205580 0.961514 0.023824 4 6 0 0.622969 2.162917 0.092237 5 6 0 -0.863852 2.363754 0.052565 6 6 0 -1.612025 1.122080 -0.458705 7 1 0 -1.198758 -0.112910 1.280554 8 1 0 0.567314 -0.683812 -1.173981 9 1 0 2.287446 0.848058 0.063187 10 1 0 1.206498 3.075708 0.197921 11 1 0 -1.214179 2.620129 1.074702 12 1 0 -2.692360 1.216563 -0.248276 13 1 0 -1.112097 3.237060 -0.582335 14 1 0 -1.513759 1.057741 -1.559512 15 1 0 -1.617030 -1.038198 -0.169591 16 1 0 0.875670 -1.103818 0.518693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537162 0.000000 3 C 2.526275 1.500875 0.000000 4 C 2.863100 2.499933 1.336969 0.000000 5 C 2.529681 2.989827 2.499931 1.500849 0.000000 6 C 1.534580 2.529689 2.863130 2.526278 1.537177 7 H 1.107051 2.174044 2.917978 3.148043 2.784597 8 H 2.180338 1.110481 2.132890 3.116131 3.583338 9 H 3.491666 2.194189 1.088511 2.121363 3.496874 10 H 3.943727 3.496878 2.121350 1.088514 2.194164 11 H 2.919290 3.583365 3.116181 2.132931 1.110505 12 H 2.179519 3.491363 3.915741 3.464526 2.179448 13 H 3.478252 3.907298 3.304113 2.149252 1.107875 14 H 2.172786 2.784654 3.148177 2.918098 2.174130 15 H 1.104747 2.179484 3.464590 3.915774 3.491405 16 H 2.176816 1.107882 2.149263 3.304131 3.907335 6 7 8 9 10 6 C 0.000000 7 H 2.172788 0.000000 8 H 2.919313 3.077284 0.000000 9 H 3.943772 3.815633 2.614588 0.000000 10 H 3.491689 4.138192 4.052735 2.479722 0.000000 11 H 2.180314 2.740824 4.375651 4.052749 2.614570 12 H 1.104686 2.517075 3.885078 5.003127 4.342419 13 H 2.176776 3.834079 4.306240 4.204869 2.451677 14 H 1.107056 3.087980 2.740895 4.138391 3.815830 15 H 2.179544 1.770319 2.430174 4.342474 5.003159 16 H 3.478297 2.421896 1.771054 2.451616 4.204851 11 12 13 14 15 11 H 0.000000 12 H 2.430080 0.000000 13 H 1.771101 2.586742 0.000000 14 H 3.077319 1.770216 2.421908 0.000000 15 H 3.885089 2.499295 4.324714 2.517043 0.000000 16 H 4.306320 4.324725 4.899663 3.834142 2.586811 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 0.700857 1.193833 -0.312077 2 6 0 1.490535 -0.054117 0.114416 3 6 0 0.667147 -1.306994 0.044008 4 6 0 -0.666924 -1.307094 -0.043979 5 6 0 -1.490524 -0.054389 -0.114399 6 6 0 -0.701070 1.193737 0.312050 7 1 0 0.616338 1.219178 -1.415607 8 1 0 1.858167 0.070199 1.154878 9 1 0 1.237106 -2.233430 0.085463 10 1 0 -1.236709 -2.233633 -0.085591 11 1 0 -1.858200 0.069921 -1.154871 12 1 0 -1.249643 2.107451 0.021318 13 1 0 -2.394509 -0.158440 0.517559 14 1 0 -0.616547 1.219256 1.415580 15 1 0 1.249287 2.107714 -0.021365 16 1 0 2.394581 -0.158067 -0.517482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112164 4.5412782 2.5447522 ********************************************************************** 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 -- -1.07418 -0.94992 -0.94372 -0.78954 -0.76556 Alpha occ. eigenvalues -- -0.64367 -0.61394 -0.55265 -0.52878 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47825 -0.47266 -0.41844 -0.41193 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15170 0.15377 0.16945 0.17364 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24681 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07418 -0.94992 -0.94372 -0.78954 -0.76556 1 1 C 1S 0.37253 0.22635 -0.36350 -0.20704 0.36624 2 1PX -0.04601 0.15034 0.06391 0.15562 0.16477 3 1PY -0.07606 -0.07421 -0.06410 -0.15980 0.05116 4 1PZ 0.04220 0.00835 -0.02667 0.00495 -0.11795 5 2 C 1S 0.35174 0.47040 0.01425 0.37328 -0.06241 6 1PX -0.09828 0.01245 -0.01792 0.14532 -0.01428 7 1PY 0.01019 -0.00216 -0.18624 -0.02899 0.26154 8 1PZ -0.01705 -0.01385 0.01431 0.02719 -0.08793 9 3 C 1S 0.33875 0.20519 0.45363 -0.18043 -0.25644 10 1PX -0.06330 0.16359 -0.13825 0.22760 -0.18874 11 1PY 0.09560 0.08122 -0.05786 0.17471 0.01222 12 1PZ -0.00420 0.00983 -0.00671 0.01885 -0.04220 13 4 C 1S 0.33875 -0.20493 0.45376 -0.18038 0.25645 14 1PX 0.06328 0.16369 0.13816 -0.22767 -0.18870 15 1PY 0.09561 -0.08122 -0.05779 0.17468 -0.01227 16 1PZ 0.00420 0.00984 0.00669 -0.01884 -0.04221 17 5 C 1S 0.35175 -0.47037 0.01453 0.37331 0.06235 18 1PX 0.09828 0.01246 0.01795 -0.14531 -0.01418 19 1PY 0.01021 0.00205 -0.18625 -0.02905 -0.26153 20 1PZ 0.01705 -0.01386 -0.01429 -0.02718 -0.08790 21 6 C 1S 0.37254 -0.22655 -0.36339 -0.20710 -0.36617 22 1PX 0.04601 0.15029 -0.06397 -0.15557 0.16483 23 1PY -0.07605 0.07418 -0.06416 -0.15985 -0.05114 24 1PZ -0.04220 0.00836 0.02666 -0.00497 -0.11795 25 7 H 1S 0.15404 0.08944 -0.15306 -0.10275 0.22763 26 8 H 1S 0.13932 0.20670 -0.00155 0.20595 -0.06223 27 9 H 1S 0.10637 0.10342 0.19803 -0.09727 -0.18343 28 10 H 1S 0.10638 -0.10330 0.19809 -0.09724 0.18343 29 11 H 1S 0.13932 -0.20669 -0.00144 0.20595 0.06217 30 12 H 1S 0.13761 -0.11157 -0.18049 -0.12504 -0.22127 31 13 H 1S 0.12827 -0.22265 0.00414 0.22804 0.01976 32 14 H 1S 0.15404 -0.08952 -0.15302 -0.10279 -0.22760 33 15 H 1S 0.13759 0.11146 -0.18053 -0.12499 0.22127 34 16 H 1S 0.12827 0.22265 0.00401 0.22802 -0.01982 6 7 8 9 10 O O O O O Eigenvalues -- -0.64367 -0.61394 -0.55265 -0.52878 -0.50813 1 1 C 1S -0.13322 -0.01385 0.12673 -0.00850 0.04563 2 1PX 0.06077 -0.12893 0.14898 -0.20593 -0.30958 3 1PY -0.05467 -0.26610 0.16447 0.14195 -0.02838 4 1PZ 0.29149 0.03632 0.23891 0.26221 -0.05538 5 2 C 1S 0.16411 -0.00409 -0.11728 0.00856 -0.02501 6 1PX 0.11776 -0.31390 -0.20615 -0.04367 -0.11088 7 1PY 0.16421 -0.00023 0.06493 -0.06020 -0.30163 8 1PZ 0.19083 -0.01220 0.25319 0.44367 -0.10591 9 3 C 1S -0.25454 -0.01573 0.14196 0.00070 0.00380 10 1PX -0.17416 -0.18384 0.06965 0.06681 0.46462 11 1PY 0.09998 0.36176 -0.11028 0.01705 0.04190 12 1PZ 0.06529 -0.01100 0.15679 0.08703 0.01311 13 4 C 1S 0.25454 -0.01573 -0.14195 0.00066 0.00380 14 1PX -0.17415 0.18378 0.06962 -0.06679 -0.46462 15 1PY -0.10004 0.36179 0.11025 0.01707 0.04187 16 1PZ 0.06527 0.01106 0.15682 -0.08702 -0.01316 17 5 C 1S -0.16411 -0.00410 0.11728 0.00860 -0.02499 18 1PX 0.11775 0.31390 -0.20617 0.04366 0.11099 19 1PY -0.16421 -0.00017 -0.06494 -0.06019 -0.30163 20 1PZ 0.19081 0.01226 0.25328 -0.44364 0.10588 21 6 C 1S 0.13322 -0.01382 -0.12671 -0.00853 0.04565 22 1PX 0.06075 0.12897 0.14900 0.20593 0.30959 23 1PY 0.05476 -0.26609 -0.16444 0.14190 -0.02833 24 1PZ 0.29149 -0.03626 0.23895 -0.26220 0.05541 25 7 H 1S -0.25366 -0.03055 -0.11168 -0.17187 0.07830 26 8 H 1S 0.22967 -0.08174 0.06690 0.28341 -0.13606 27 9 H 1S -0.23658 -0.27343 0.17103 0.01776 0.16179 28 10 H 1S 0.23659 -0.27344 -0.17100 0.01772 0.16175 29 11 H 1S -0.22966 -0.08178 -0.06695 0.28340 -0.13606 30 12 H 1S 0.02321 -0.19012 -0.25641 0.05744 -0.11956 31 13 H 1S -0.05865 -0.16966 0.28166 -0.20096 -0.01250 32 14 H 1S 0.25366 -0.03052 0.11170 -0.17186 0.07833 33 15 H 1S -0.02317 -0.19012 0.25641 0.05751 -0.11955 34 16 H 1S 0.05867 -0.16968 -0.28160 -0.20099 -0.01245 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47825 -0.47266 -0.41844 -0.41193 1 1 C 1S -0.06606 0.01046 -0.04029 0.03223 -0.00507 2 1PX 0.09553 -0.15590 -0.00825 -0.27689 -0.36198 3 1PY 0.39107 0.03152 0.28864 0.04201 0.00620 4 1PZ -0.08583 -0.31736 -0.03414 0.38967 -0.24527 5 2 C 1S -0.01581 0.01641 -0.09650 0.01734 -0.03029 6 1PX 0.04412 0.01573 0.45970 0.16660 0.29111 7 1PY -0.32315 -0.09588 -0.00632 -0.00887 -0.07685 8 1PZ -0.03160 0.35513 0.04789 -0.24052 0.11507 9 3 C 1S 0.07104 -0.03481 -0.04216 -0.00513 -0.02502 10 1PX -0.04365 -0.03534 -0.00533 -0.11863 -0.23154 11 1PY 0.33652 0.07362 -0.28151 -0.00757 -0.03064 12 1PZ -0.00835 0.26863 0.01353 -0.06574 0.00291 13 4 C 1S 0.07104 0.03479 0.04215 -0.00513 -0.02503 14 1PX 0.04358 -0.03538 -0.00531 0.11864 0.23156 15 1PY 0.33656 -0.07377 0.28144 -0.00767 -0.03078 16 1PZ 0.00848 0.26862 0.01356 0.06572 -0.00291 17 5 C 1S -0.01579 -0.01643 0.09649 0.01732 -0.03028 18 1PX -0.04400 0.01570 0.45967 -0.16664 -0.29111 19 1PY -0.32314 0.09595 0.00649 -0.00881 -0.07669 20 1PZ 0.03172 0.35514 0.04792 0.24047 -0.11511 21 6 C 1S -0.06609 -0.01042 0.04031 0.03224 -0.00506 22 1PX -0.09564 -0.15578 -0.00819 0.27689 0.36199 23 1PY 0.39101 -0.03168 -0.28870 0.04200 0.00610 24 1PZ 0.08568 -0.31740 -0.03416 -0.38965 0.24530 25 7 H 1S 0.02929 0.24706 0.01023 -0.29044 0.23096 26 8 H 1S -0.04737 0.25456 0.09860 -0.13988 0.15143 27 9 H 1S -0.19563 -0.07647 0.16567 -0.05375 -0.10155 28 10 H 1S -0.19566 0.07656 -0.16567 -0.05367 -0.10141 29 11 H 1S -0.04746 -0.25456 -0.09861 -0.13982 0.15150 30 12 H 1S 0.23251 0.09842 -0.15575 0.01607 -0.20826 31 13 H 1S 0.05380 0.12885 -0.21931 0.23913 0.13712 32 14 H 1S 0.02920 -0.24708 -0.01027 -0.29042 0.23100 33 15 H 1S 0.23251 -0.09851 0.15573 0.01610 -0.20813 34 16 H 1S 0.05379 -0.12884 0.21935 0.23914 0.13715 16 17 18 19 20 O O V V V Eigenvalues -- -0.40129 -0.34560 0.05574 0.15170 0.15377 1 1 C 1S -0.01654 0.00369 0.02055 -0.11121 -0.05639 2 1PX -0.00496 0.04035 0.01801 -0.13053 0.54891 3 1PY 0.33761 -0.03787 -0.03032 0.30795 -0.19303 4 1PZ 0.04189 0.04006 0.01118 -0.08406 -0.09580 5 2 C 1S 0.00211 0.00039 -0.00801 0.01853 -0.11420 6 1PX -0.00724 0.01548 0.00964 -0.01657 0.23309 7 1PY -0.38139 -0.00596 -0.01533 0.47145 -0.17737 8 1PZ -0.03444 -0.21400 -0.01014 -0.06421 0.06444 9 3 C 1S 0.00563 -0.00022 -0.00087 0.09784 0.01308 10 1PX 0.02675 -0.03992 -0.04915 0.10140 0.11256 11 1PY 0.33270 0.00755 -0.00017 0.27057 0.02563 12 1PZ -0.03182 0.62643 0.68991 0.03732 -0.00048 13 4 C 1S -0.00561 0.00024 -0.00091 0.09779 -0.01334 14 1PX 0.02664 -0.03997 0.04919 -0.10112 0.11282 15 1PY -0.33266 -0.00760 -0.00012 0.27044 -0.02631 16 1PZ -0.03186 0.62642 -0.68991 -0.03730 -0.00037 17 5 C 1S -0.00211 -0.00038 -0.00799 0.01882 0.11418 18 1PX -0.00710 0.01550 -0.00963 0.01710 0.23306 19 1PY 0.38141 0.00596 -0.01535 0.47183 0.17626 20 1PZ -0.03441 -0.21400 0.01014 0.06438 0.06431 21 6 C 1S 0.01655 -0.00369 0.02055 -0.11110 0.05664 22 1PX -0.00516 0.04033 -0.01799 0.13180 0.54857 23 1PY -0.33762 0.03786 -0.03032 0.30843 0.19241 24 1PZ 0.04189 0.04005 -0.01117 0.08380 -0.09602 25 7 H 1S -0.03867 -0.04045 -0.00443 -0.00866 -0.00163 26 8 H 1S -0.06515 -0.18920 -0.11214 -0.00753 -0.03375 27 9 H 1S -0.24165 -0.00385 -0.00201 0.15872 -0.07896 28 10 H 1S 0.24172 0.00386 -0.00198 0.15894 0.07856 29 11 H 1S 0.06508 0.18920 -0.11215 -0.00742 0.03379 30 12 H 1S -0.24242 0.00105 0.00176 -0.14599 0.08016 31 13 H 1S -0.04342 -0.13319 0.08199 0.01090 0.13887 32 14 H 1S 0.03862 0.04044 -0.00443 -0.00864 0.00166 33 15 H 1S 0.24254 -0.00105 0.00175 -0.14622 -0.07981 34 16 H 1S 0.04330 0.13317 0.08198 0.01055 -0.13890 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17364 0.18256 0.20905 0.21340 1 1 C 1S -0.20432 0.12871 0.19092 0.10856 -0.02814 2 1PX 0.07829 0.12104 -0.18697 -0.21434 0.07815 3 1PY 0.25382 -0.23939 -0.08550 -0.21060 0.07351 4 1PZ -0.23637 0.11085 0.29503 -0.10270 0.15209 5 2 C 1S 0.01135 -0.25472 -0.14196 -0.01930 0.01416 6 1PX 0.04368 0.40707 0.26182 0.17431 -0.15921 7 1PY 0.43478 0.04368 0.12537 -0.04999 0.01454 8 1PZ -0.08172 0.14267 0.14927 -0.26747 0.38573 9 3 C 1S 0.17044 0.16441 0.10553 -0.05475 -0.03602 10 1PX 0.17962 0.12855 0.29045 0.17639 -0.01773 11 1PY 0.22493 0.28724 0.15660 -0.03090 -0.01958 12 1PZ 0.02116 -0.02399 0.00928 0.03862 -0.08693 13 4 C 1S -0.17027 0.16454 -0.10560 0.05475 -0.03607 14 1PX 0.17952 -0.12869 0.29052 0.17638 0.01769 15 1PY -0.22463 0.28739 -0.15668 0.03095 -0.01963 16 1PZ 0.02120 0.02398 0.00930 0.03865 0.08693 17 5 C 1S -0.01159 -0.25463 0.14202 0.01931 0.01426 18 1PX 0.04331 -0.40703 0.26200 0.17427 0.15916 19 1PY -0.43478 0.04404 -0.12540 0.05005 0.01455 20 1PZ -0.08186 -0.14250 0.14931 -0.26754 -0.38571 21 6 C 1S 0.20448 0.12845 -0.19095 -0.10864 -0.02819 22 1PX 0.07820 -0.12106 -0.18696 -0.21433 -0.07812 23 1PY -0.25410 -0.23911 0.08554 0.21048 0.07346 24 1PZ -0.23647 -0.11047 0.29505 -0.10274 -0.15211 25 7 H 1S -0.11201 0.04002 0.18312 -0.22323 0.18745 26 8 H 1S 0.00855 -0.10256 -0.16307 0.22848 -0.33449 27 9 H 1S -0.05048 0.05806 -0.13513 -0.07797 0.02208 28 10 H 1S 0.05050 0.05805 0.13509 0.07799 0.02206 29 11 H 1S -0.00866 -0.10250 0.16313 -0.22855 -0.33454 30 12 H 1S 0.03367 0.01097 0.09413 -0.23172 -0.12340 31 13 H 1S 0.07351 -0.06493 -0.00765 0.29010 0.34304 32 14 H 1S 0.11204 0.03981 -0.18313 0.22330 0.18748 33 15 H 1S -0.03367 0.01096 -0.09412 0.23183 -0.12346 34 16 H 1S -0.07361 -0.06484 0.00770 -0.29007 0.34314 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22411 0.22837 0.23395 0.23762 1 1 C 1S -0.12870 0.01850 0.05138 0.03227 -0.14518 2 1PX -0.14936 -0.07341 0.01638 0.13681 -0.03995 3 1PY -0.21213 -0.23725 -0.08467 0.07594 -0.14665 4 1PZ -0.18867 -0.25252 0.02682 0.23813 0.06376 5 2 C 1S -0.12634 -0.04589 -0.28328 -0.06872 0.03456 6 1PX -0.11465 -0.02571 -0.01733 -0.02598 0.19946 7 1PY 0.02094 0.04425 0.01989 -0.15815 0.03645 8 1PZ 0.08129 0.31901 -0.08077 -0.14722 -0.01525 9 3 C 1S -0.14902 0.04738 0.43909 -0.23758 0.07817 10 1PX -0.10285 0.01375 -0.26848 -0.19607 -0.32222 11 1PY 0.15993 0.02587 -0.01154 0.16086 0.32299 12 1PZ -0.02456 -0.02540 -0.01025 0.01097 -0.01674 13 4 C 1S -0.14902 -0.04719 -0.43906 -0.23769 -0.07828 14 1PX 0.10286 0.01361 -0.26850 0.19614 -0.32208 15 1PY 0.15990 -0.02604 0.01147 0.16112 -0.32297 16 1PZ 0.02456 -0.02544 -0.01021 -0.01093 -0.01682 17 5 C 1S -0.12636 0.04597 0.28339 -0.06860 -0.03461 18 1PX 0.11460 -0.02580 -0.01739 0.02590 0.19948 19 1PY 0.02086 -0.04424 -0.01983 -0.15811 -0.03648 20 1PZ -0.08095 0.31915 -0.08078 0.14720 -0.01504 21 6 C 1S -0.12852 -0.01849 -0.05143 0.03195 0.14498 22 1PX 0.14937 -0.07357 0.01648 -0.13682 -0.04005 23 1PY -0.21183 0.23737 0.08460 0.07574 0.14670 24 1PZ 0.18847 -0.25282 0.02698 -0.23823 0.06332 25 7 H 1S -0.12410 -0.26826 -0.01041 0.19527 0.14806 26 8 H 1S 0.03775 -0.25085 0.25761 0.18230 -0.06362 27 9 H 1S 0.28718 -0.02383 -0.21004 0.36651 0.32584 28 10 H 1S 0.28716 0.02349 0.21000 0.36680 -0.32566 29 11 H 1S 0.03808 0.25088 -0.25770 0.18217 0.06381 30 12 H 1S 0.37391 -0.27137 -0.00189 -0.19430 -0.19165 31 13 H 1S 0.21513 -0.23401 -0.16126 -0.03316 0.16129 32 14 H 1S -0.12401 0.26854 0.01029 0.19557 -0.14757 33 15 H 1S 0.37428 0.27109 0.00207 -0.19459 0.19157 34 16 H 1S 0.21535 0.23381 0.16116 -0.03302 -0.16136 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24414 0.24681 1 1 C 1S -0.00633 0.38513 -0.36116 0.11611 2 1PX -0.05948 0.00742 -0.12247 -0.05383 3 1PY 0.01815 0.10908 -0.09214 0.10919 4 1PZ -0.08640 -0.07718 0.25033 -0.03897 5 2 C 1S 0.37873 -0.10763 0.07007 0.30946 6 1PX 0.18805 0.06578 0.03335 0.17655 7 1PY -0.04361 -0.05311 0.08484 -0.02554 8 1PZ 0.09204 0.01190 -0.09180 0.05254 9 3 C 1S -0.14779 -0.06213 0.04971 0.23642 10 1PX -0.14471 -0.09677 0.04300 -0.23020 11 1PY 0.02939 0.23130 -0.03646 -0.20104 12 1PZ -0.02342 -0.01043 0.02337 -0.01842 13 4 C 1S -0.14763 0.06201 0.05007 -0.23642 14 1PX 0.14485 -0.09663 -0.04288 -0.23023 15 1PY 0.02935 -0.23124 -0.03690 0.20098 16 1PZ 0.02344 -0.01039 -0.02338 -0.01840 17 5 C 1S 0.37875 0.10758 0.07049 -0.30927 18 1PX -0.18809 0.06578 -0.03347 0.17646 19 1PY -0.04367 0.05296 0.08496 0.02562 20 1PZ -0.09194 0.01162 0.09176 0.05247 21 6 C 1S -0.00611 -0.38434 -0.36205 -0.11634 22 1PX 0.05949 0.00729 0.12262 -0.05369 23 1PY 0.01829 -0.10900 -0.09256 -0.10929 24 1PZ 0.08643 -0.07638 -0.25042 -0.03903 25 7 H 1S -0.05726 -0.31271 0.41614 -0.10821 26 8 H 1S -0.34382 0.04478 -0.00524 -0.25739 27 9 H 1S 0.18939 0.24413 -0.07355 -0.18788 28 10 H 1S 0.18929 -0.24396 -0.07404 0.18788 29 11 H 1S -0.34375 -0.04491 -0.00557 0.25719 30 12 H 1S 0.04474 0.29738 0.25535 0.10325 31 13 H 1S -0.30974 -0.03064 -0.10606 0.25757 32 14 H 1S -0.05743 0.31157 0.41676 0.10840 33 15 H 1S 0.04495 -0.29773 0.25445 -0.10301 34 16 H 1S -0.30966 0.03081 -0.10576 -0.25770 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08548 2 1PX 0.01502 1.00755 3 1PY 0.03553 0.03967 1.03964 4 1PZ -0.02749 0.02914 0.03519 1.11258 5 2 C 1S 0.20018 0.21031 -0.36589 0.12927 1.08178 6 1PX -0.24390 -0.13427 0.36018 -0.12687 0.04523 7 1PY 0.34578 0.33480 -0.45898 0.19246 0.00930 8 1PZ -0.11794 -0.12124 0.18550 0.00715 0.01068 9 3 C 1S -0.00004 0.00662 0.00628 0.00628 0.23079 10 1PX 0.00431 0.01039 0.01222 0.00396 0.21606 11 1PY -0.00578 -0.01065 0.01735 -0.00013 0.37396 12 1PZ -0.00311 0.00757 0.00775 -0.00845 0.01539 13 4 C 1S -0.02270 0.00672 0.01596 -0.01129 0.00064 14 1PX -0.00739 -0.02201 0.01601 -0.00228 -0.00822 15 1PY -0.01465 0.01604 0.00095 -0.01015 -0.00950 16 1PZ 0.01528 0.01367 -0.01873 0.00683 -0.00394 17 5 C 1S -0.00373 0.00562 0.00608 0.01209 -0.01992 18 1PX -0.00568 0.01581 -0.00741 -0.00723 -0.02068 19 1PY -0.00299 0.01826 0.01372 0.00462 0.00822 20 1PZ 0.00952 -0.00455 0.01157 0.00092 -0.00413 21 6 C 1S 0.20064 -0.40142 -0.01662 0.18187 -0.00373 22 1PX 0.40142 -0.60096 -0.00804 0.31594 -0.00562 23 1PY -0.01656 0.00795 0.08801 -0.00251 0.00608 24 1PZ -0.18187 0.31594 0.00255 -0.06744 -0.01209 25 7 H 1S 0.50639 -0.07858 -0.00713 -0.84299 0.00031 26 8 H 1S 0.00229 -0.00767 0.00110 -0.00845 0.50235 27 9 H 1S 0.03287 0.03022 -0.05193 0.01596 -0.02031 28 10 H 1S 0.00915 -0.00195 -0.00383 0.00498 0.04600 29 11 H 1S -0.00162 0.00449 -0.00536 0.00142 0.00073 30 12 H 1S -0.00980 0.00538 0.00663 -0.00639 0.03534 31 13 H 1S 0.03355 -0.05797 0.00132 0.01730 0.00648 32 14 H 1S 0.00274 0.00588 -0.00614 -0.00808 -0.00903 33 15 H 1S 0.51237 0.41658 0.68761 0.25512 -0.01011 34 16 H 1S -0.00942 0.00298 0.00845 -0.00448 0.50841 6 7 8 9 10 6 1PX 1.05374 7 1PY -0.00678 0.98993 8 1PZ -0.02101 0.01997 1.13075 9 3 C 1S -0.28231 -0.39321 -0.03087 1.10974 10 1PX -0.15600 -0.34600 -0.03044 0.04117 0.99958 11 1PY -0.38490 -0.46664 -0.04557 -0.04518 -0.03500 12 1PZ -0.02508 -0.02614 0.14615 0.00067 0.00120 13 4 C 1S 0.00968 0.00127 -0.00112 0.32665 -0.50996 14 1PX 0.02025 0.02485 0.00461 0.50995 -0.59494 15 1PY -0.00431 0.01303 0.00015 0.02056 -0.00847 16 1PZ 0.01092 -0.00427 -0.07085 0.03233 -0.10645 17 5 C 1S 0.02067 0.00823 0.00414 0.00064 0.00822 18 1PX 0.02056 0.00837 0.00450 -0.00968 0.02026 19 1PY -0.00836 -0.02740 0.00057 0.00127 -0.02485 20 1PZ 0.00450 -0.00057 0.00469 0.00111 0.00461 21 6 C 1S 0.00568 -0.00299 -0.00952 -0.02270 0.00740 22 1PX 0.01581 -0.01826 -0.00455 -0.00672 -0.02200 23 1PY 0.00741 0.01372 -0.01157 0.01596 -0.01602 24 1PZ -0.00723 -0.00463 0.00092 0.01129 -0.00228 25 7 H 1S 0.00097 -0.00635 0.00801 -0.00162 -0.00380 26 8 H 1S 0.25382 0.10186 0.79629 -0.00015 -0.00176 27 9 H 1S 0.01854 0.02249 0.00531 0.56867 0.41793 28 10 H 1S -0.05109 -0.06770 -0.00575 -0.01954 0.01720 29 11 H 1S -0.00044 -0.00324 -0.00864 0.01569 -0.02783 30 12 H 1S -0.03328 0.05110 -0.01383 0.00967 -0.00075 31 13 H 1S -0.00512 0.00095 0.00317 0.02908 -0.03369 32 14 H 1S 0.00387 -0.01296 0.00689 0.00057 -0.00332 33 15 H 1S 0.01047 -0.00311 0.00170 0.03628 0.02945 34 16 H 1S 0.66919 -0.08171 -0.50367 -0.00584 0.00458 11 12 13 14 15 11 1PY 1.02897 12 1PZ -0.00288 1.01836 13 4 C 1S 0.02048 -0.03229 1.10974 14 1PX 0.00836 -0.10648 -0.04116 0.99957 15 1PY 0.13179 -0.00155 -0.04519 0.03500 1.02899 16 1PZ 0.00147 0.96761 -0.00066 0.00119 0.00288 17 5 C 1S -0.00950 0.00393 0.23080 -0.21614 0.37393 18 1PX 0.00431 0.01092 0.28238 -0.15612 0.38495 19 1PY 0.01302 0.00428 -0.39317 0.34605 -0.46650 20 1PZ -0.00014 -0.07085 0.03087 -0.03045 0.04556 21 6 C 1S -0.01465 -0.01528 -0.00004 -0.00431 -0.00578 22 1PX -0.01605 0.01366 -0.00662 0.01039 0.01065 23 1PY 0.00095 0.01872 0.00627 -0.01222 0.01735 24 1PZ 0.01015 0.00683 -0.00628 0.00396 0.00013 25 7 H 1S -0.00191 0.00794 0.00057 0.00332 0.00145 26 8 H 1S -0.00215 0.04106 0.01569 0.02783 -0.00024 27 9 H 1S -0.68297 0.03008 -0.01954 -0.01720 -0.00672 28 10 H 1S -0.00672 0.00171 0.56867 -0.41781 -0.68304 29 11 H 1S -0.00025 0.10742 -0.00016 0.00176 -0.00215 30 12 H 1S 0.00545 0.00490 0.03627 -0.02946 0.04841 31 13 H 1S -0.00074 -0.08185 -0.00584 -0.00458 -0.00487 32 14 H 1S 0.00145 0.00953 -0.00161 0.00379 -0.00191 33 15 H 1S 0.04842 -0.00417 0.00967 0.00075 0.00545 34 16 H 1S -0.00487 -0.02945 0.02908 0.03369 -0.00074 16 17 18 19 20 16 1PZ 1.01836 17 5 C 1S -0.01538 1.08178 18 1PX -0.02508 -0.04524 1.05374 19 1PY 0.02612 0.00928 0.00679 0.98993 20 1PZ 0.14616 -0.01069 -0.02101 -0.01997 1.13074 21 6 C 1S 0.00311 0.20017 0.24384 0.34583 0.11793 22 1PX 0.00757 -0.21024 -0.13415 -0.33474 -0.12120 23 1PY -0.00774 -0.36592 -0.36015 -0.45914 -0.18551 24 1PZ -0.00845 -0.12923 -0.12681 -0.19244 0.00717 25 7 H 1S -0.00953 -0.00902 -0.00387 -0.01296 -0.00689 26 8 H 1S -0.10741 0.00073 0.00044 -0.00324 0.00864 27 9 H 1S -0.00172 0.04600 0.05110 -0.06768 0.00575 28 10 H 1S -0.03017 -0.02031 -0.01854 0.02248 -0.00531 29 11 H 1S -0.04105 0.50235 -0.25386 0.10182 -0.79628 30 12 H 1S 0.00417 -0.01011 -0.01047 -0.00311 -0.00169 31 13 H 1S 0.02945 0.50841 -0.66916 -0.08180 0.50369 32 14 H 1S -0.00794 0.00030 -0.00098 -0.00636 -0.00802 33 15 H 1S -0.00490 0.03533 0.03328 0.05111 0.01383 34 16 H 1S 0.08184 0.00648 0.00512 0.00095 -0.00317 21 22 23 24 25 21 6 C 1S 1.08548 22 1PX -0.01503 1.00757 23 1PY 0.03551 -0.03967 1.03963 24 1PZ 0.02749 0.02915 -0.03519 1.11259 25 7 H 1S 0.00274 -0.00588 -0.00615 0.00809 0.86756 26 8 H 1S -0.00162 -0.00449 -0.00535 -0.00142 0.06111 27 9 H 1S 0.00915 0.00195 -0.00383 -0.00498 0.00235 28 10 H 1S 0.03288 -0.03021 -0.05194 -0.01596 -0.00045 29 11 H 1S 0.00229 0.00766 0.00110 0.00844 0.01039 30 12 H 1S 0.51238 -0.41670 0.68751 -0.25518 -0.00651 31 13 H 1S -0.00941 -0.00299 0.00845 0.00448 0.00579 32 14 H 1S 0.50638 0.07859 -0.00704 0.84300 0.06392 33 15 H 1S -0.00980 -0.00538 0.00663 0.00639 0.01559 34 16 H 1S 0.03356 0.05798 0.00132 -0.01730 -0.01282 26 27 28 29 30 26 8 H 1S 0.86094 27 9 H 1S 0.00899 0.86797 28 10 H 1S -0.00384 -0.01712 0.86797 29 11 H 1S -0.01257 -0.00384 0.00898 0.86094 30 12 H 1S 0.00232 0.00894 -0.01101 -0.01438 0.87797 31 13 H 1S 0.01106 -0.00800 -0.00879 0.02180 0.00501 32 14 H 1S 0.01039 -0.00045 0.00235 0.06110 0.01561 33 15 H 1S -0.01438 -0.01101 0.00894 0.00232 -0.00375 34 16 H 1S 0.02181 -0.00879 -0.00801 0.01106 -0.01137 31 32 33 34 31 13 H 1S 0.86746 32 14 H 1S -0.01282 0.86756 33 15 H 1S -0.01137 -0.00651 0.87796 34 16 H 1S -0.00072 0.00579 0.00501 0.86746 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08548 2 1PX 0.00000 1.00755 3 1PY 0.00000 0.00000 1.03964 4 1PZ 0.00000 0.00000 0.00000 1.11258 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08178 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.05374 7 1PY 0.00000 0.98993 8 1PZ 0.00000 0.00000 1.13075 9 3 C 1S 0.00000 0.00000 0.00000 1.10974 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99958 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02897 12 1PZ 0.00000 1.01836 13 4 C 1S 0.00000 0.00000 1.10974 14 1PX 0.00000 0.00000 0.00000 0.99957 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02899 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01836 17 5 C 1S 0.00000 1.08178 18 1PX 0.00000 0.00000 1.05374 19 1PY 0.00000 0.00000 0.00000 0.98993 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13074 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.08548 22 1PX 0.00000 1.00757 23 1PY 0.00000 0.00000 1.03963 24 1PZ 0.00000 0.00000 0.00000 1.11259 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86756 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86094 27 9 H 1S 0.00000 0.86797 28 10 H 1S 0.00000 0.00000 0.86797 29 11 H 1S 0.00000 0.00000 0.00000 0.86094 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87797 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86746 32 14 H 1S 0.00000 0.86756 33 15 H 1S 0.00000 0.00000 0.87796 34 16 H 1S 0.00000 0.00000 0.00000 0.86746 Gross orbital populations: 1 1 1 C 1S 1.08548 2 1PX 1.00755 3 1PY 1.03964 4 1PZ 1.11258 5 2 C 1S 1.08178 6 1PX 1.05374 7 1PY 0.98993 8 1PZ 1.13075 9 3 C 1S 1.10974 10 1PX 0.99958 11 1PY 1.02897 12 1PZ 1.01836 13 4 C 1S 1.10974 14 1PX 0.99957 15 1PY 1.02899 16 1PZ 1.01836 17 5 C 1S 1.08178 18 1PX 1.05374 19 1PY 0.98993 20 1PZ 1.13074 21 6 C 1S 1.08548 22 1PX 1.00757 23 1PY 1.03963 24 1PZ 1.11259 25 7 H 1S 0.86756 26 8 H 1S 0.86094 27 9 H 1S 0.86797 28 10 H 1S 0.86797 29 11 H 1S 0.86094 30 12 H 1S 0.87797 31 13 H 1S 0.86746 32 14 H 1S 0.86756 33 15 H 1S 0.87796 34 16 H 1S 0.86746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245261 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.256192 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156649 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156647 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256184 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.245273 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 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 0.867558 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860939 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867973 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867974 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860935 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877968 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867462 0.000000 0.000000 0.000000 14 H 0.000000 0.867559 0.000000 0.000000 15 H 0.000000 0.000000 0.877963 0.000000 16 H 0.000000 0.000000 0.000000 0.867463 Mulliken charges: 1 1 C -0.245261 2 C -0.256192 3 C -0.156649 4 C -0.156647 5 C -0.256184 6 C -0.245273 7 H 0.132442 8 H 0.139061 9 H 0.132027 10 H 0.132026 11 H 0.139065 12 H 0.122032 13 H 0.132538 14 H 0.132441 15 H 0.122037 16 H 0.132537 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009219 2 C 0.015406 3 C -0.024623 4 C -0.024622 5 C 0.015419 6 C 0.009200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3718 Z= -0.0001 Tot= 0.3718 N-N= 1.464414654084D+02 E-N=-2.509579096292D+02 KE=-2.116771193559D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074184 -1.102623 2 O -0.949920 -0.977652 3 O -0.943722 -0.961581 4 O -0.789544 -0.799999 5 O -0.765563 -0.783397 6 O -0.643672 -0.666761 7 O -0.613937 -0.609339 8 O -0.552652 -0.577855 9 O -0.528778 -0.535134 10 O -0.508129 -0.473794 11 O -0.486567 -0.479522 12 O -0.478250 -0.493958 13 O -0.472661 -0.473747 14 O -0.418442 -0.440328 15 O -0.411927 -0.427160 16 O -0.401294 -0.410096 17 O -0.345598 -0.370909 18 V 0.055738 -0.251853 19 V 0.151702 -0.185182 20 V 0.153771 -0.180230 21 V 0.169448 -0.180545 22 V 0.173644 -0.189196 23 V 0.182564 -0.194475 24 V 0.209049 -0.223862 25 V 0.213402 -0.229218 26 V 0.218694 -0.234944 27 V 0.224114 -0.217975 28 V 0.228366 -0.225518 29 V 0.233950 -0.211889 30 V 0.237615 -0.187426 31 V 0.239418 -0.235696 32 V 0.241700 -0.235159 33 V 0.244140 -0.229696 34 V 0.246815 -0.202488 Total kinetic energy from orbitals=-2.116771193559D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C6H10|PTH115|05-Feb-2018| 0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|C,-1.0547795794,-0.1552994914, 0.1837234045|C,0.4404563067,-0.3202034583,-0.1324134935|C,1.2055800467 ,0.9615140972,0.0238238584|C,0.6229689756,2.1629172702,0.0922365713|C, -0.8638523853,2.3637539291,0.0525652849|C,-1.6120253266,1.1220799829,- 0.4587046819|H,-1.1987577319,-0.1129099956,1.280553554|H,0.5673140655, -0.6838120775,-1.173981212|H,2.287446224,0.8480584901,0.0631873651|H,1 .2064980561,3.0757076943,0.1979209681|H,-1.2141789935,2.620128976,1.07 47023711|H,-2.6923602052,1.2165631258,-0.2482763928|H,-1.1120971389,3. 2370599608,-0.5823350594|H,-1.5137592166,1.057741029,-1.5595121795|H,- 1.6170299261,-1.0381982673,-0.1695912392|H,0.8756697287,-1.1038178352, 0.5186926508||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD=4. 236e-009|RMSF=1.044e-005|Dipole=-0.1314744,-0.0631103,-0.0113992|PG=C0 1 [X(C6H10)]||@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 2 minutes 17.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 16:08:31 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0547795794,-0.1552994914,0.1837234045 C,0,0.4404563067,-0.3202034583,-0.1324134935 C,0,1.2055800467,0.9615140972,0.0238238584 C,0,0.6229689756,2.1629172702,0.0922365713 C,0,-0.8638523853,2.3637539291,0.0525652849 C,0,-1.6120253266,1.1220799829,-0.4587046819 H,0,-1.1987577319,-0.1129099956,1.280553554 H,0,0.5673140655,-0.6838120775,-1.173981212 H,0,2.287446224,0.8480584901,0.0631873651 H,0,1.2064980561,3.0757076943,0.1979209681 H,0,-1.2141789935,2.620128976,1.0747023711 H,0,-2.6923602052,1.2165631258,-0.2482763928 H,0,-1.1120971389,3.2370599608,-0.5823350594 H,0,-1.5137592166,1.057741029,-1.5595121795 H,0,-1.6170299261,-1.0381982673,-0.1695912392 H,0,0.8756697287,-1.1038178352,0.5186926508 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5372 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5346 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1071 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.1047 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5009 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1105 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.1079 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.337 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5008 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5372 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1105 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1079 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1047 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.1071 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.8806 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.5348 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.0933 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.6133 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 110.2761 calculate D2E/DX2 analytically ! ! A6 A(7,1,15) 106.3362 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.5109 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.8249 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 109.7021 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 108.6039 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 110.0347 calculate D2E/DX2 analytically ! ! A12 A(8,2,16) 105.9477 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 123.4059 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 114.9247 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 121.6629 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 123.4076 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 121.6614 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 114.9244 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.5116 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 108.6074 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.0359 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.8206 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.6983 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.9505 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 110.8792 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 110.2778 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 109.6128 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 110.0931 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 109.5402 calculate D2E/DX2 analytically ! ! A30 A(12,6,14) 106.3312 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 44.2168 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -76.8811 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 167.0579 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -76.8847 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 162.0174 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 45.9563 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) 166.5263 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,8) 45.4284 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,16) -70.6327 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -59.3211 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 178.4761 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,14) 61.7397 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) 61.7342 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) -60.4687 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,14) -177.2051 calculate D2E/DX2 analytically ! ! D16 D(15,1,6,5) 178.4759 calculate D2E/DX2 analytically ! ! D17 D(15,1,6,12) 56.2731 calculate D2E/DX2 analytically ! ! D18 D(15,1,6,14) -60.4633 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -15.9227 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) 164.9908 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,4) 105.8711 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,9) -73.2154 calculate D2E/DX2 analytically ! ! D23 D(16,2,3,4) -138.5769 calculate D2E/DX2 analytically ! ! D24 D(16,2,3,9) 42.3366 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.4696 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -179.514 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.5037 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.4873 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -15.9214 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 105.8699 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,13) -138.5721 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,6) 165.0018 calculate D2E/DX2 analytically ! ! D33 D(10,4,5,11) -73.2069 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,13) 42.3511 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) 44.2146 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,12) 166.5251 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,14) -76.889 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,1) -76.8851 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,12) 45.4253 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,14) 162.0112 calculate D2E/DX2 analytically ! ! D41 D(13,5,6,1) 167.0551 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,12) -70.6345 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,14) 45.9515 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054780 -0.155299 0.183723 2 6 0 0.440456 -0.320203 -0.132413 3 6 0 1.205580 0.961514 0.023824 4 6 0 0.622969 2.162917 0.092237 5 6 0 -0.863852 2.363754 0.052565 6 6 0 -1.612025 1.122080 -0.458705 7 1 0 -1.198758 -0.112910 1.280554 8 1 0 0.567314 -0.683812 -1.173981 9 1 0 2.287446 0.848058 0.063187 10 1 0 1.206498 3.075708 0.197921 11 1 0 -1.214179 2.620129 1.074702 12 1 0 -2.692360 1.216563 -0.248276 13 1 0 -1.112097 3.237060 -0.582335 14 1 0 -1.513759 1.057741 -1.559512 15 1 0 -1.617030 -1.038198 -0.169591 16 1 0 0.875670 -1.103818 0.518693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537162 0.000000 3 C 2.526275 1.500875 0.000000 4 C 2.863100 2.499933 1.336969 0.000000 5 C 2.529681 2.989827 2.499931 1.500849 0.000000 6 C 1.534580 2.529689 2.863130 2.526278 1.537177 7 H 1.107051 2.174044 2.917978 3.148043 2.784597 8 H 2.180338 1.110481 2.132890 3.116131 3.583338 9 H 3.491666 2.194189 1.088511 2.121363 3.496874 10 H 3.943727 3.496878 2.121350 1.088514 2.194164 11 H 2.919290 3.583365 3.116181 2.132931 1.110505 12 H 2.179519 3.491363 3.915741 3.464526 2.179448 13 H 3.478252 3.907298 3.304113 2.149252 1.107875 14 H 2.172786 2.784654 3.148177 2.918098 2.174130 15 H 1.104747 2.179484 3.464590 3.915774 3.491405 16 H 2.176816 1.107882 2.149263 3.304131 3.907335 6 7 8 9 10 6 C 0.000000 7 H 2.172788 0.000000 8 H 2.919313 3.077284 0.000000 9 H 3.943772 3.815633 2.614588 0.000000 10 H 3.491689 4.138192 4.052735 2.479722 0.000000 11 H 2.180314 2.740824 4.375651 4.052749 2.614570 12 H 1.104686 2.517075 3.885078 5.003127 4.342419 13 H 2.176776 3.834079 4.306240 4.204869 2.451677 14 H 1.107056 3.087980 2.740895 4.138391 3.815830 15 H 2.179544 1.770319 2.430174 4.342474 5.003159 16 H 3.478297 2.421896 1.771054 2.451616 4.204851 11 12 13 14 15 11 H 0.000000 12 H 2.430080 0.000000 13 H 1.771101 2.586742 0.000000 14 H 3.077319 1.770216 2.421908 0.000000 15 H 3.885089 2.499295 4.324714 2.517043 0.000000 16 H 4.306320 4.324725 4.899663 3.834142 2.586811 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 0.700857 1.193833 -0.312077 2 6 0 1.490535 -0.054117 0.114416 3 6 0 0.667147 -1.306994 0.044008 4 6 0 -0.666924 -1.307094 -0.043979 5 6 0 -1.490524 -0.054389 -0.114399 6 6 0 -0.701070 1.193737 0.312050 7 1 0 0.616338 1.219178 -1.415607 8 1 0 1.858167 0.070199 1.154878 9 1 0 1.237106 -2.233430 0.085463 10 1 0 -1.236709 -2.233633 -0.085591 11 1 0 -1.858200 0.069921 -1.154871 12 1 0 -1.249643 2.107451 0.021318 13 1 0 -2.394509 -0.158440 0.517559 14 1 0 -0.616547 1.219256 1.415580 15 1 0 1.249287 2.107714 -0.021365 16 1 0 2.394581 -0.158067 -0.517482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112164 4.5412782 2.5447522 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.324428380805 2.256017309814 -0.589740320158 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.816702227488 -0.102266409372 0.216215731559 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 C3 Shell 3 SP 6 bf 9 - 12 1.260724879067 -2.469859907370 0.083162602523 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 C4 Shell 4 SP 6 bf 13 - 16 -1.260302896263 -2.470050464304 -0.083107441437 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 C5 Shell 5 SP 6 bf 17 - 20 -2.816681668111 -0.102780465294 -0.216182850556 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 C6 Shell 6 SP 6 bf 21 - 24 -1.324830181551 2.255835188524 0.589689466583 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 25 - 25 1.164710568882 2.303912012549 -2.675108660626 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 H8 Shell 8 S 6 bf 26 - 26 3.511425847800 0.132656379917 2.182402714383 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.337792266143 -4.220570304931 0.161500826441 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 28 - 28 -2.337041777915 -4.220955349546 -0.161743161817 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 H11 Shell 11 S 6 bf 29 - 29 -3.511489569360 0.132131890902 -2.182390054364 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 H12 Shell 12 S 6 bf 30 - 30 -2.361483019944 3.982504353965 0.040286034298 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 31 - 31 -4.524967151828 -0.299408410792 0.978044061400 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -1.165105624642 2.304060302290 2.675058170749 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.360811215784 3.983001369054 -0.040374074430 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 4.525102796469 -0.298703755397 -0.977898987117 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 146.4414654084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\pth115-cyclohexene-pm6.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) = -0.618507430417E-02 A.U. after 2 cycles NFock= 1 Conv=0.54D-09 -V/T= 0.9997 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=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.35D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.42D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.01D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 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 -- -1.07418 -0.94992 -0.94372 -0.78954 -0.76556 Alpha occ. eigenvalues -- -0.64367 -0.61394 -0.55265 -0.52878 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47825 -0.47266 -0.41844 -0.41193 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15170 0.15377 0.16945 0.17364 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24681 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07418 -0.94992 -0.94372 -0.78954 -0.76556 1 1 C 1S 0.37253 0.22635 -0.36350 -0.20704 0.36624 2 1PX -0.04601 0.15034 0.06391 0.15562 0.16477 3 1PY -0.07606 -0.07421 -0.06410 -0.15980 0.05116 4 1PZ 0.04220 0.00835 -0.02667 0.00495 -0.11795 5 2 C 1S 0.35174 0.47040 0.01425 0.37328 -0.06241 6 1PX -0.09828 0.01245 -0.01792 0.14532 -0.01428 7 1PY 0.01019 -0.00216 -0.18624 -0.02899 0.26154 8 1PZ -0.01705 -0.01385 0.01431 0.02719 -0.08793 9 3 C 1S 0.33875 0.20519 0.45363 -0.18043 -0.25644 10 1PX -0.06330 0.16359 -0.13825 0.22760 -0.18874 11 1PY 0.09560 0.08122 -0.05786 0.17471 0.01222 12 1PZ -0.00420 0.00983 -0.00671 0.01885 -0.04220 13 4 C 1S 0.33875 -0.20493 0.45376 -0.18038 0.25645 14 1PX 0.06328 0.16369 0.13816 -0.22767 -0.18870 15 1PY 0.09561 -0.08122 -0.05779 0.17468 -0.01227 16 1PZ 0.00420 0.00984 0.00669 -0.01884 -0.04221 17 5 C 1S 0.35175 -0.47037 0.01453 0.37331 0.06235 18 1PX 0.09828 0.01246 0.01795 -0.14531 -0.01418 19 1PY 0.01021 0.00205 -0.18625 -0.02905 -0.26153 20 1PZ 0.01705 -0.01386 -0.01429 -0.02718 -0.08790 21 6 C 1S 0.37254 -0.22655 -0.36339 -0.20710 -0.36617 22 1PX 0.04601 0.15029 -0.06397 -0.15557 0.16483 23 1PY -0.07605 0.07418 -0.06416 -0.15985 -0.05114 24 1PZ -0.04220 0.00836 0.02666 -0.00497 -0.11795 25 7 H 1S 0.15404 0.08944 -0.15306 -0.10275 0.22763 26 8 H 1S 0.13932 0.20670 -0.00155 0.20595 -0.06223 27 9 H 1S 0.10637 0.10342 0.19803 -0.09727 -0.18343 28 10 H 1S 0.10638 -0.10330 0.19809 -0.09724 0.18343 29 11 H 1S 0.13932 -0.20669 -0.00144 0.20595 0.06217 30 12 H 1S 0.13761 -0.11157 -0.18049 -0.12504 -0.22127 31 13 H 1S 0.12827 -0.22265 0.00414 0.22804 0.01976 32 14 H 1S 0.15404 -0.08952 -0.15302 -0.10279 -0.22760 33 15 H 1S 0.13759 0.11146 -0.18053 -0.12499 0.22127 34 16 H 1S 0.12827 0.22265 0.00401 0.22802 -0.01982 6 7 8 9 10 O O O O O Eigenvalues -- -0.64367 -0.61394 -0.55265 -0.52878 -0.50813 1 1 C 1S -0.13322 -0.01385 0.12673 -0.00850 0.04563 2 1PX 0.06077 -0.12893 0.14898 -0.20593 -0.30958 3 1PY -0.05467 -0.26610 0.16447 0.14195 -0.02838 4 1PZ 0.29149 0.03632 0.23891 0.26221 -0.05538 5 2 C 1S 0.16411 -0.00409 -0.11728 0.00856 -0.02501 6 1PX 0.11776 -0.31390 -0.20615 -0.04367 -0.11088 7 1PY 0.16421 -0.00023 0.06493 -0.06020 -0.30163 8 1PZ 0.19083 -0.01220 0.25319 0.44367 -0.10591 9 3 C 1S -0.25454 -0.01573 0.14196 0.00070 0.00380 10 1PX -0.17416 -0.18384 0.06965 0.06681 0.46462 11 1PY 0.09998 0.36176 -0.11028 0.01705 0.04190 12 1PZ 0.06529 -0.01100 0.15679 0.08703 0.01311 13 4 C 1S 0.25454 -0.01573 -0.14195 0.00066 0.00380 14 1PX -0.17415 0.18378 0.06962 -0.06679 -0.46462 15 1PY -0.10004 0.36179 0.11025 0.01707 0.04187 16 1PZ 0.06527 0.01106 0.15682 -0.08702 -0.01316 17 5 C 1S -0.16411 -0.00410 0.11728 0.00860 -0.02499 18 1PX 0.11775 0.31390 -0.20617 0.04366 0.11099 19 1PY -0.16421 -0.00017 -0.06494 -0.06019 -0.30163 20 1PZ 0.19081 0.01226 0.25328 -0.44364 0.10588 21 6 C 1S 0.13322 -0.01382 -0.12671 -0.00853 0.04565 22 1PX 0.06075 0.12897 0.14900 0.20593 0.30959 23 1PY 0.05476 -0.26609 -0.16444 0.14190 -0.02833 24 1PZ 0.29149 -0.03626 0.23895 -0.26220 0.05541 25 7 H 1S -0.25366 -0.03055 -0.11168 -0.17187 0.07830 26 8 H 1S 0.22967 -0.08174 0.06690 0.28341 -0.13606 27 9 H 1S -0.23658 -0.27343 0.17103 0.01776 0.16179 28 10 H 1S 0.23659 -0.27344 -0.17100 0.01772 0.16175 29 11 H 1S -0.22966 -0.08178 -0.06695 0.28340 -0.13606 30 12 H 1S 0.02321 -0.19012 -0.25641 0.05744 -0.11956 31 13 H 1S -0.05865 -0.16966 0.28166 -0.20096 -0.01250 32 14 H 1S 0.25366 -0.03052 0.11170 -0.17186 0.07833 33 15 H 1S -0.02317 -0.19012 0.25641 0.05751 -0.11955 34 16 H 1S 0.05867 -0.16968 -0.28160 -0.20099 -0.01245 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47825 -0.47266 -0.41844 -0.41193 1 1 C 1S -0.06606 0.01046 -0.04029 0.03223 -0.00507 2 1PX 0.09553 -0.15590 -0.00825 -0.27689 -0.36198 3 1PY 0.39107 0.03152 0.28864 0.04201 0.00620 4 1PZ -0.08583 -0.31736 -0.03414 0.38967 -0.24527 5 2 C 1S -0.01581 0.01641 -0.09649 0.01734 -0.03029 6 1PX 0.04412 0.01573 0.45970 0.16660 0.29111 7 1PY -0.32315 -0.09588 -0.00632 -0.00887 -0.07685 8 1PZ -0.03160 0.35513 0.04789 -0.24052 0.11507 9 3 C 1S 0.07104 -0.03481 -0.04216 -0.00513 -0.02502 10 1PX -0.04365 -0.03534 -0.00533 -0.11863 -0.23154 11 1PY 0.33652 0.07362 -0.28151 -0.00757 -0.03064 12 1PZ -0.00835 0.26863 0.01353 -0.06574 0.00291 13 4 C 1S 0.07104 0.03479 0.04215 -0.00513 -0.02503 14 1PX 0.04358 -0.03538 -0.00531 0.11864 0.23156 15 1PY 0.33656 -0.07377 0.28144 -0.00767 -0.03078 16 1PZ 0.00848 0.26862 0.01356 0.06572 -0.00291 17 5 C 1S -0.01579 -0.01643 0.09649 0.01732 -0.03028 18 1PX -0.04400 0.01570 0.45967 -0.16664 -0.29111 19 1PY -0.32314 0.09595 0.00649 -0.00881 -0.07669 20 1PZ 0.03172 0.35514 0.04792 0.24047 -0.11511 21 6 C 1S -0.06609 -0.01042 0.04031 0.03224 -0.00506 22 1PX -0.09564 -0.15578 -0.00819 0.27689 0.36199 23 1PY 0.39101 -0.03168 -0.28870 0.04200 0.00610 24 1PZ 0.08568 -0.31740 -0.03416 -0.38965 0.24530 25 7 H 1S 0.02929 0.24706 0.01023 -0.29044 0.23096 26 8 H 1S -0.04737 0.25456 0.09860 -0.13988 0.15143 27 9 H 1S -0.19563 -0.07647 0.16567 -0.05375 -0.10155 28 10 H 1S -0.19566 0.07656 -0.16567 -0.05367 -0.10141 29 11 H 1S -0.04746 -0.25456 -0.09861 -0.13982 0.15150 30 12 H 1S 0.23251 0.09842 -0.15575 0.01607 -0.20826 31 13 H 1S 0.05380 0.12885 -0.21931 0.23913 0.13712 32 14 H 1S 0.02920 -0.24708 -0.01027 -0.29042 0.23100 33 15 H 1S 0.23251 -0.09851 0.15573 0.01610 -0.20813 34 16 H 1S 0.05379 -0.12884 0.21935 0.23914 0.13715 16 17 18 19 20 O O V V V Eigenvalues -- -0.40129 -0.34560 0.05574 0.15170 0.15377 1 1 C 1S -0.01654 0.00369 0.02055 -0.11121 -0.05639 2 1PX -0.00496 0.04035 0.01801 -0.13053 0.54891 3 1PY 0.33761 -0.03787 -0.03032 0.30795 -0.19303 4 1PZ 0.04189 0.04006 0.01118 -0.08406 -0.09580 5 2 C 1S 0.00211 0.00039 -0.00801 0.01853 -0.11420 6 1PX -0.00724 0.01548 0.00964 -0.01657 0.23309 7 1PY -0.38139 -0.00596 -0.01533 0.47145 -0.17737 8 1PZ -0.03444 -0.21400 -0.01014 -0.06421 0.06444 9 3 C 1S 0.00563 -0.00022 -0.00087 0.09784 0.01308 10 1PX 0.02675 -0.03992 -0.04915 0.10140 0.11256 11 1PY 0.33270 0.00755 -0.00017 0.27057 0.02563 12 1PZ -0.03182 0.62643 0.68991 0.03732 -0.00048 13 4 C 1S -0.00561 0.00024 -0.00091 0.09779 -0.01334 14 1PX 0.02664 -0.03997 0.04919 -0.10112 0.11282 15 1PY -0.33266 -0.00760 -0.00012 0.27044 -0.02631 16 1PZ -0.03186 0.62642 -0.68991 -0.03730 -0.00037 17 5 C 1S -0.00211 -0.00038 -0.00799 0.01882 0.11418 18 1PX -0.00710 0.01550 -0.00963 0.01710 0.23306 19 1PY 0.38141 0.00596 -0.01535 0.47183 0.17626 20 1PZ -0.03441 -0.21400 0.01014 0.06438 0.06431 21 6 C 1S 0.01655 -0.00369 0.02055 -0.11110 0.05664 22 1PX -0.00516 0.04033 -0.01799 0.13180 0.54857 23 1PY -0.33762 0.03786 -0.03032 0.30843 0.19241 24 1PZ 0.04189 0.04005 -0.01117 0.08380 -0.09602 25 7 H 1S -0.03867 -0.04045 -0.00443 -0.00866 -0.00163 26 8 H 1S -0.06515 -0.18920 -0.11214 -0.00753 -0.03375 27 9 H 1S -0.24165 -0.00385 -0.00201 0.15872 -0.07896 28 10 H 1S 0.24172 0.00386 -0.00198 0.15894 0.07856 29 11 H 1S 0.06508 0.18920 -0.11215 -0.00742 0.03379 30 12 H 1S -0.24242 0.00105 0.00176 -0.14599 0.08016 31 13 H 1S -0.04342 -0.13319 0.08199 0.01090 0.13887 32 14 H 1S 0.03862 0.04044 -0.00443 -0.00864 0.00166 33 15 H 1S 0.24254 -0.00105 0.00175 -0.14622 -0.07981 34 16 H 1S 0.04330 0.13317 0.08198 0.01055 -0.13890 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17364 0.18256 0.20905 0.21340 1 1 C 1S -0.20432 0.12871 0.19092 0.10856 -0.02814 2 1PX 0.07829 0.12104 -0.18697 -0.21434 0.07815 3 1PY 0.25382 -0.23939 -0.08550 -0.21060 0.07351 4 1PZ -0.23637 0.11085 0.29503 -0.10270 0.15209 5 2 C 1S 0.01135 -0.25472 -0.14196 -0.01930 0.01416 6 1PX 0.04368 0.40707 0.26182 0.17431 -0.15921 7 1PY 0.43478 0.04368 0.12537 -0.04999 0.01454 8 1PZ -0.08172 0.14267 0.14927 -0.26747 0.38573 9 3 C 1S 0.17044 0.16441 0.10553 -0.05475 -0.03602 10 1PX 0.17962 0.12855 0.29045 0.17639 -0.01773 11 1PY 0.22493 0.28724 0.15660 -0.03090 -0.01958 12 1PZ 0.02116 -0.02399 0.00928 0.03862 -0.08693 13 4 C 1S -0.17027 0.16454 -0.10560 0.05475 -0.03607 14 1PX 0.17952 -0.12869 0.29052 0.17638 0.01769 15 1PY -0.22463 0.28739 -0.15668 0.03095 -0.01963 16 1PZ 0.02120 0.02398 0.00930 0.03865 0.08693 17 5 C 1S -0.01159 -0.25463 0.14202 0.01931 0.01426 18 1PX 0.04331 -0.40703 0.26200 0.17427 0.15916 19 1PY -0.43478 0.04404 -0.12540 0.05005 0.01455 20 1PZ -0.08186 -0.14250 0.14931 -0.26754 -0.38571 21 6 C 1S 0.20448 0.12845 -0.19095 -0.10864 -0.02819 22 1PX 0.07820 -0.12106 -0.18696 -0.21433 -0.07812 23 1PY -0.25410 -0.23911 0.08554 0.21048 0.07346 24 1PZ -0.23647 -0.11047 0.29505 -0.10274 -0.15211 25 7 H 1S -0.11201 0.04002 0.18312 -0.22323 0.18745 26 8 H 1S 0.00855 -0.10256 -0.16307 0.22848 -0.33449 27 9 H 1S -0.05048 0.05806 -0.13513 -0.07797 0.02208 28 10 H 1S 0.05050 0.05805 0.13509 0.07799 0.02206 29 11 H 1S -0.00866 -0.10250 0.16313 -0.22855 -0.33454 30 12 H 1S 0.03367 0.01097 0.09413 -0.23172 -0.12340 31 13 H 1S 0.07351 -0.06493 -0.00765 0.29010 0.34304 32 14 H 1S 0.11204 0.03981 -0.18313 0.22330 0.18748 33 15 H 1S -0.03367 0.01096 -0.09412 0.23183 -0.12346 34 16 H 1S -0.07361 -0.06484 0.00770 -0.29007 0.34314 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22411 0.22837 0.23395 0.23762 1 1 C 1S -0.12870 0.01850 0.05138 0.03227 -0.14518 2 1PX -0.14936 -0.07341 0.01638 0.13681 -0.03995 3 1PY -0.21213 -0.23725 -0.08467 0.07594 -0.14665 4 1PZ -0.18867 -0.25252 0.02682 0.23813 0.06376 5 2 C 1S -0.12634 -0.04589 -0.28328 -0.06872 0.03456 6 1PX -0.11465 -0.02571 -0.01733 -0.02598 0.19946 7 1PY 0.02094 0.04425 0.01989 -0.15815 0.03645 8 1PZ 0.08129 0.31901 -0.08077 -0.14722 -0.01525 9 3 C 1S -0.14902 0.04738 0.43909 -0.23758 0.07817 10 1PX -0.10285 0.01375 -0.26848 -0.19607 -0.32222 11 1PY 0.15993 0.02587 -0.01154 0.16086 0.32299 12 1PZ -0.02456 -0.02540 -0.01025 0.01097 -0.01674 13 4 C 1S -0.14902 -0.04719 -0.43906 -0.23769 -0.07828 14 1PX 0.10286 0.01361 -0.26850 0.19614 -0.32208 15 1PY 0.15990 -0.02604 0.01147 0.16112 -0.32297 16 1PZ 0.02456 -0.02544 -0.01021 -0.01093 -0.01682 17 5 C 1S -0.12636 0.04597 0.28339 -0.06860 -0.03461 18 1PX 0.11460 -0.02580 -0.01739 0.02590 0.19948 19 1PY 0.02086 -0.04424 -0.01983 -0.15811 -0.03648 20 1PZ -0.08095 0.31915 -0.08078 0.14720 -0.01504 21 6 C 1S -0.12852 -0.01849 -0.05143 0.03195 0.14498 22 1PX 0.14937 -0.07357 0.01648 -0.13682 -0.04005 23 1PY -0.21183 0.23737 0.08460 0.07574 0.14670 24 1PZ 0.18847 -0.25282 0.02698 -0.23823 0.06332 25 7 H 1S -0.12410 -0.26826 -0.01041 0.19527 0.14806 26 8 H 1S 0.03775 -0.25085 0.25761 0.18230 -0.06362 27 9 H 1S 0.28718 -0.02383 -0.21004 0.36651 0.32584 28 10 H 1S 0.28716 0.02349 0.21000 0.36680 -0.32566 29 11 H 1S 0.03808 0.25088 -0.25770 0.18217 0.06381 30 12 H 1S 0.37391 -0.27137 -0.00189 -0.19430 -0.19165 31 13 H 1S 0.21513 -0.23401 -0.16126 -0.03316 0.16129 32 14 H 1S -0.12401 0.26854 0.01029 0.19557 -0.14757 33 15 H 1S 0.37428 0.27109 0.00207 -0.19459 0.19157 34 16 H 1S 0.21535 0.23381 0.16116 -0.03302 -0.16136 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24414 0.24681 1 1 C 1S -0.00633 0.38513 -0.36116 0.11611 2 1PX -0.05948 0.00742 -0.12247 -0.05383 3 1PY 0.01815 0.10908 -0.09214 0.10919 4 1PZ -0.08640 -0.07718 0.25033 -0.03897 5 2 C 1S 0.37873 -0.10763 0.07007 0.30946 6 1PX 0.18805 0.06578 0.03335 0.17655 7 1PY -0.04361 -0.05311 0.08484 -0.02554 8 1PZ 0.09204 0.01190 -0.09180 0.05254 9 3 C 1S -0.14779 -0.06213 0.04971 0.23642 10 1PX -0.14471 -0.09677 0.04300 -0.23020 11 1PY 0.02939 0.23130 -0.03646 -0.20104 12 1PZ -0.02342 -0.01043 0.02337 -0.01842 13 4 C 1S -0.14763 0.06201 0.05007 -0.23642 14 1PX 0.14485 -0.09663 -0.04288 -0.23023 15 1PY 0.02935 -0.23124 -0.03690 0.20098 16 1PZ 0.02344 -0.01039 -0.02338 -0.01840 17 5 C 1S 0.37875 0.10758 0.07049 -0.30927 18 1PX -0.18809 0.06578 -0.03347 0.17646 19 1PY -0.04367 0.05296 0.08496 0.02562 20 1PZ -0.09194 0.01162 0.09176 0.05247 21 6 C 1S -0.00611 -0.38434 -0.36205 -0.11634 22 1PX 0.05949 0.00729 0.12262 -0.05369 23 1PY 0.01829 -0.10900 -0.09256 -0.10929 24 1PZ 0.08643 -0.07638 -0.25042 -0.03903 25 7 H 1S -0.05726 -0.31271 0.41614 -0.10821 26 8 H 1S -0.34382 0.04478 -0.00524 -0.25739 27 9 H 1S 0.18939 0.24413 -0.07355 -0.18788 28 10 H 1S 0.18929 -0.24396 -0.07404 0.18787 29 11 H 1S -0.34375 -0.04491 -0.00557 0.25719 30 12 H 1S 0.04474 0.29738 0.25535 0.10325 31 13 H 1S -0.30974 -0.03064 -0.10606 0.25757 32 14 H 1S -0.05743 0.31157 0.41676 0.10840 33 15 H 1S 0.04495 -0.29773 0.25445 -0.10301 34 16 H 1S -0.30966 0.03081 -0.10576 -0.25770 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08548 2 1PX 0.01502 1.00755 3 1PY 0.03553 0.03967 1.03964 4 1PZ -0.02749 0.02914 0.03519 1.11258 5 2 C 1S 0.20018 0.21031 -0.36589 0.12927 1.08178 6 1PX -0.24390 -0.13427 0.36018 -0.12687 0.04523 7 1PY 0.34578 0.33480 -0.45898 0.19246 0.00930 8 1PZ -0.11794 -0.12124 0.18550 0.00715 0.01068 9 3 C 1S -0.00004 0.00662 0.00628 0.00628 0.23079 10 1PX 0.00431 0.01039 0.01222 0.00396 0.21606 11 1PY -0.00578 -0.01065 0.01735 -0.00013 0.37396 12 1PZ -0.00311 0.00757 0.00775 -0.00845 0.01539 13 4 C 1S -0.02270 0.00672 0.01596 -0.01129 0.00064 14 1PX -0.00739 -0.02201 0.01601 -0.00228 -0.00822 15 1PY -0.01465 0.01604 0.00095 -0.01015 -0.00950 16 1PZ 0.01528 0.01367 -0.01873 0.00683 -0.00394 17 5 C 1S -0.00373 0.00562 0.00608 0.01209 -0.01992 18 1PX -0.00568 0.01581 -0.00741 -0.00723 -0.02068 19 1PY -0.00299 0.01826 0.01372 0.00462 0.00822 20 1PZ 0.00952 -0.00455 0.01157 0.00092 -0.00413 21 6 C 1S 0.20064 -0.40142 -0.01662 0.18187 -0.00373 22 1PX 0.40142 -0.60096 -0.00804 0.31594 -0.00562 23 1PY -0.01656 0.00795 0.08801 -0.00251 0.00608 24 1PZ -0.18187 0.31594 0.00255 -0.06744 -0.01209 25 7 H 1S 0.50639 -0.07858 -0.00713 -0.84299 0.00031 26 8 H 1S 0.00229 -0.00767 0.00110 -0.00845 0.50235 27 9 H 1S 0.03287 0.03022 -0.05193 0.01596 -0.02031 28 10 H 1S 0.00915 -0.00195 -0.00383 0.00498 0.04600 29 11 H 1S -0.00162 0.00449 -0.00536 0.00142 0.00073 30 12 H 1S -0.00980 0.00538 0.00663 -0.00639 0.03534 31 13 H 1S 0.03355 -0.05797 0.00132 0.01730 0.00648 32 14 H 1S 0.00274 0.00588 -0.00614 -0.00808 -0.00903 33 15 H 1S 0.51237 0.41658 0.68761 0.25512 -0.01011 34 16 H 1S -0.00942 0.00298 0.00845 -0.00448 0.50841 6 7 8 9 10 6 1PX 1.05374 7 1PY -0.00678 0.98993 8 1PZ -0.02101 0.01997 1.13075 9 3 C 1S -0.28231 -0.39321 -0.03087 1.10974 10 1PX -0.15600 -0.34600 -0.03044 0.04117 0.99958 11 1PY -0.38490 -0.46664 -0.04557 -0.04518 -0.03500 12 1PZ -0.02508 -0.02614 0.14615 0.00067 0.00120 13 4 C 1S 0.00968 0.00127 -0.00112 0.32665 -0.50996 14 1PX 0.02025 0.02485 0.00461 0.50995 -0.59494 15 1PY -0.00431 0.01303 0.00015 0.02056 -0.00847 16 1PZ 0.01092 -0.00427 -0.07085 0.03233 -0.10645 17 5 C 1S 0.02067 0.00823 0.00414 0.00064 0.00822 18 1PX 0.02056 0.00837 0.00450 -0.00968 0.02026 19 1PY -0.00836 -0.02740 0.00057 0.00127 -0.02485 20 1PZ 0.00450 -0.00057 0.00469 0.00111 0.00461 21 6 C 1S 0.00568 -0.00299 -0.00952 -0.02270 0.00740 22 1PX 0.01581 -0.01826 -0.00455 -0.00672 -0.02200 23 1PY 0.00741 0.01372 -0.01157 0.01596 -0.01602 24 1PZ -0.00723 -0.00463 0.00092 0.01129 -0.00228 25 7 H 1S 0.00097 -0.00635 0.00801 -0.00162 -0.00380 26 8 H 1S 0.25382 0.10186 0.79629 -0.00015 -0.00176 27 9 H 1S 0.01854 0.02249 0.00531 0.56867 0.41793 28 10 H 1S -0.05109 -0.06770 -0.00575 -0.01954 0.01720 29 11 H 1S -0.00044 -0.00324 -0.00864 0.01569 -0.02783 30 12 H 1S -0.03328 0.05110 -0.01383 0.00967 -0.00075 31 13 H 1S -0.00512 0.00095 0.00317 0.02908 -0.03369 32 14 H 1S 0.00387 -0.01296 0.00689 0.00057 -0.00332 33 15 H 1S 0.01047 -0.00311 0.00170 0.03628 0.02945 34 16 H 1S 0.66919 -0.08171 -0.50367 -0.00584 0.00458 11 12 13 14 15 11 1PY 1.02897 12 1PZ -0.00288 1.01836 13 4 C 1S 0.02048 -0.03229 1.10974 14 1PX 0.00836 -0.10648 -0.04116 0.99957 15 1PY 0.13179 -0.00155 -0.04519 0.03500 1.02899 16 1PZ 0.00147 0.96761 -0.00066 0.00119 0.00288 17 5 C 1S -0.00950 0.00393 0.23080 -0.21614 0.37393 18 1PX 0.00431 0.01092 0.28238 -0.15612 0.38495 19 1PY 0.01302 0.00428 -0.39317 0.34605 -0.46650 20 1PZ -0.00014 -0.07085 0.03087 -0.03045 0.04556 21 6 C 1S -0.01465 -0.01528 -0.00004 -0.00431 -0.00578 22 1PX -0.01605 0.01366 -0.00662 0.01039 0.01065 23 1PY 0.00095 0.01872 0.00627 -0.01222 0.01735 24 1PZ 0.01015 0.00683 -0.00628 0.00396 0.00013 25 7 H 1S -0.00191 0.00794 0.00057 0.00332 0.00145 26 8 H 1S -0.00215 0.04106 0.01569 0.02783 -0.00024 27 9 H 1S -0.68297 0.03008 -0.01954 -0.01720 -0.00672 28 10 H 1S -0.00672 0.00171 0.56867 -0.41781 -0.68304 29 11 H 1S -0.00025 0.10742 -0.00016 0.00176 -0.00215 30 12 H 1S 0.00545 0.00490 0.03627 -0.02946 0.04841 31 13 H 1S -0.00074 -0.08185 -0.00584 -0.00458 -0.00487 32 14 H 1S 0.00145 0.00953 -0.00161 0.00379 -0.00191 33 15 H 1S 0.04842 -0.00417 0.00967 0.00075 0.00545 34 16 H 1S -0.00487 -0.02945 0.02908 0.03369 -0.00074 16 17 18 19 20 16 1PZ 1.01836 17 5 C 1S -0.01538 1.08178 18 1PX -0.02508 -0.04524 1.05374 19 1PY 0.02612 0.00928 0.00679 0.98993 20 1PZ 0.14616 -0.01069 -0.02101 -0.01997 1.13074 21 6 C 1S 0.00311 0.20017 0.24384 0.34583 0.11793 22 1PX 0.00757 -0.21024 -0.13415 -0.33474 -0.12120 23 1PY -0.00774 -0.36592 -0.36015 -0.45914 -0.18551 24 1PZ -0.00845 -0.12923 -0.12681 -0.19244 0.00717 25 7 H 1S -0.00953 -0.00902 -0.00387 -0.01296 -0.00689 26 8 H 1S -0.10741 0.00073 0.00044 -0.00324 0.00864 27 9 H 1S -0.00172 0.04600 0.05110 -0.06768 0.00575 28 10 H 1S -0.03017 -0.02031 -0.01854 0.02248 -0.00531 29 11 H 1S -0.04105 0.50235 -0.25386 0.10182 -0.79628 30 12 H 1S 0.00417 -0.01011 -0.01047 -0.00311 -0.00169 31 13 H 1S 0.02945 0.50841 -0.66916 -0.08180 0.50369 32 14 H 1S -0.00794 0.00030 -0.00098 -0.00636 -0.00802 33 15 H 1S -0.00490 0.03533 0.03328 0.05111 0.01383 34 16 H 1S 0.08184 0.00648 0.00512 0.00095 -0.00317 21 22 23 24 25 21 6 C 1S 1.08548 22 1PX -0.01503 1.00757 23 1PY 0.03551 -0.03967 1.03963 24 1PZ 0.02749 0.02915 -0.03519 1.11259 25 7 H 1S 0.00274 -0.00588 -0.00615 0.00809 0.86756 26 8 H 1S -0.00162 -0.00449 -0.00535 -0.00142 0.06111 27 9 H 1S 0.00915 0.00195 -0.00383 -0.00498 0.00235 28 10 H 1S 0.03288 -0.03021 -0.05194 -0.01596 -0.00045 29 11 H 1S 0.00229 0.00766 0.00110 0.00844 0.01039 30 12 H 1S 0.51238 -0.41670 0.68751 -0.25518 -0.00651 31 13 H 1S -0.00941 -0.00299 0.00845 0.00448 0.00579 32 14 H 1S 0.50638 0.07859 -0.00704 0.84300 0.06392 33 15 H 1S -0.00980 -0.00538 0.00663 0.00639 0.01559 34 16 H 1S 0.03356 0.05798 0.00132 -0.01730 -0.01282 26 27 28 29 30 26 8 H 1S 0.86094 27 9 H 1S 0.00899 0.86797 28 10 H 1S -0.00384 -0.01712 0.86797 29 11 H 1S -0.01257 -0.00384 0.00898 0.86094 30 12 H 1S 0.00232 0.00894 -0.01101 -0.01438 0.87797 31 13 H 1S 0.01106 -0.00800 -0.00879 0.02180 0.00501 32 14 H 1S 0.01039 -0.00045 0.00235 0.06110 0.01561 33 15 H 1S -0.01438 -0.01101 0.00894 0.00232 -0.00375 34 16 H 1S 0.02181 -0.00879 -0.00801 0.01106 -0.01137 31 32 33 34 31 13 H 1S 0.86746 32 14 H 1S -0.01282 0.86756 33 15 H 1S -0.01137 -0.00651 0.87796 34 16 H 1S -0.00072 0.00579 0.00501 0.86746 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08548 2 1PX 0.00000 1.00755 3 1PY 0.00000 0.00000 1.03964 4 1PZ 0.00000 0.00000 0.00000 1.11258 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08178 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.05374 7 1PY 0.00000 0.98993 8 1PZ 0.00000 0.00000 1.13075 9 3 C 1S 0.00000 0.00000 0.00000 1.10974 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99958 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 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 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01836 17 5 C 1S 0.00000 1.08178 18 1PX 0.00000 0.00000 1.05374 19 1PY 0.00000 0.00000 0.00000 0.98993 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13074 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.08548 22 1PX 0.00000 1.00757 23 1PY 0.00000 0.00000 1.03963 24 1PZ 0.00000 0.00000 0.00000 1.11259 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86756 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86094 27 9 H 1S 0.00000 0.86797 28 10 H 1S 0.00000 0.00000 0.86797 29 11 H 1S 0.00000 0.00000 0.00000 0.86094 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87797 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86746 32 14 H 1S 0.00000 0.86756 33 15 H 1S 0.00000 0.00000 0.87796 34 16 H 1S 0.00000 0.00000 0.00000 0.86746 Gross orbital populations: 1 1 1 C 1S 1.08548 2 1PX 1.00755 3 1PY 1.03964 4 1PZ 1.11258 5 2 C 1S 1.08178 6 1PX 1.05374 7 1PY 0.98993 8 1PZ 1.13075 9 3 C 1S 1.10974 10 1PX 0.99958 11 1PY 1.02897 12 1PZ 1.01836 13 4 C 1S 1.10974 14 1PX 0.99957 15 1PY 1.02899 16 1PZ 1.01836 17 5 C 1S 1.08178 18 1PX 1.05374 19 1PY 0.98993 20 1PZ 1.13074 21 6 C 1S 1.08548 22 1PX 1.00757 23 1PY 1.03963 24 1PZ 1.11259 25 7 H 1S 0.86756 26 8 H 1S 0.86094 27 9 H 1S 0.86797 28 10 H 1S 0.86797 29 11 H 1S 0.86094 30 12 H 1S 0.87797 31 13 H 1S 0.86746 32 14 H 1S 0.86756 33 15 H 1S 0.87796 34 16 H 1S 0.86746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245261 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.256192 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156649 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156647 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256184 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.245273 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 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 0.867558 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860939 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867973 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867974 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860935 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877968 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867462 0.000000 0.000000 0.000000 14 H 0.000000 0.867559 0.000000 0.000000 15 H 0.000000 0.000000 0.877963 0.000000 16 H 0.000000 0.000000 0.000000 0.867463 Mulliken charges: 1 1 C -0.245261 2 C -0.256192 3 C -0.156649 4 C -0.156647 5 C -0.256184 6 C -0.245273 7 H 0.132442 8 H 0.139061 9 H 0.132027 10 H 0.132026 11 H 0.139065 12 H 0.122032 13 H 0.132538 14 H 0.132441 15 H 0.122037 16 H 0.132537 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009219 2 C 0.015406 3 C -0.024623 4 C -0.024622 5 C 0.015419 6 C 0.009200 APT charges: 1 1 C -0.217286 2 C -0.292121 3 C -0.129128 4 C -0.129124 5 C -0.292114 6 C -0.217314 7 H 0.117542 8 H 0.132872 9 H 0.139659 10 H 0.139656 11 H 0.132872 12 H 0.113939 13 H 0.134519 14 H 0.117545 15 H 0.113936 16 H 0.134518 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014192 2 C -0.024731 3 C 0.010531 4 C 0.010532 5 C -0.024722 6 C 0.014170 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3718 Z= -0.0001 Tot= 0.3718 N-N= 1.464414654084D+02 E-N=-2.509579096223D+02 KE=-2.116771193708D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074184 -1.102623 2 O -0.949920 -0.977652 3 O -0.943722 -0.961581 4 O -0.789544 -0.799999 5 O -0.765563 -0.783397 6 O -0.643672 -0.666761 7 O -0.613937 -0.609339 8 O -0.552652 -0.577855 9 O -0.528778 -0.535134 10 O -0.508129 -0.473794 11 O -0.486567 -0.479522 12 O -0.478250 -0.493958 13 O -0.472661 -0.473747 14 O -0.418442 -0.440328 15 O -0.411927 -0.427160 16 O -0.401294 -0.410096 17 O -0.345598 -0.370909 18 V 0.055738 -0.251853 19 V 0.151702 -0.185182 20 V 0.153771 -0.180230 21 V 0.169448 -0.180545 22 V 0.173644 -0.189196 23 V 0.182564 -0.194475 24 V 0.209049 -0.223862 25 V 0.213402 -0.229218 26 V 0.218694 -0.234944 27 V 0.224114 -0.217975 28 V 0.228366 -0.225518 29 V 0.233950 -0.211889 30 V 0.237615 -0.187426 31 V 0.239418 -0.235696 32 V 0.241700 -0.235159 33 V 0.244140 -0.229696 34 V 0.246815 -0.202488 Total kinetic energy from orbitals=-2.116771193708D+01 Exact polarizability: 59.565 0.002 39.690 2.192 0.001 28.854 Approx polarizability: 42.262 0.001 26.400 1.782 0.001 20.192 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 --- -1.8083 -0.6108 -0.0220 0.0362 0.3140 2.2107 Low frequencies --- 119.4324 243.5829 343.3808 Diagonal vibrational polarizability: 3.6241903 1.9682293 6.5508426 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 -- 119.4323 243.5829 343.3808 Red. masses -- 1.7421 1.7372 1.8425 Frc consts -- 0.0146 0.0607 0.1280 IR Inten -- 0.8563 0.2431 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.06 0.06 0.05 0.13 0.01 -0.01 0.02 2 6 0.02 -0.01 -0.14 0.01 -0.04 -0.05 0.05 -0.01 -0.04 3 6 -0.02 0.00 0.09 0.00 -0.02 -0.06 -0.01 0.02 0.18 4 6 -0.02 0.00 0.09 0.00 -0.02 0.06 0.01 0.02 -0.18 5 6 0.02 0.01 -0.14 -0.01 -0.04 0.05 -0.05 -0.01 0.04 6 6 -0.01 -0.04 0.06 -0.06 0.05 -0.13 -0.01 -0.01 -0.02 7 1 -0.02 0.21 0.06 0.25 0.32 0.12 0.01 0.03 0.02 8 1 0.30 -0.02 -0.24 0.12 -0.15 -0.08 0.35 0.07 -0.16 9 1 -0.03 0.00 0.26 0.00 -0.03 -0.13 -0.05 0.01 0.43 10 1 -0.03 0.00 0.26 0.00 -0.03 0.13 0.05 0.01 -0.43 11 1 0.30 0.02 -0.24 -0.12 -0.15 0.08 -0.35 0.07 0.16 12 1 -0.01 0.00 0.19 -0.04 -0.03 -0.44 0.01 -0.01 -0.05 13 1 -0.15 0.05 -0.38 0.05 -0.01 0.16 0.13 -0.12 0.29 14 1 -0.02 -0.21 0.06 -0.25 0.32 -0.12 -0.01 0.03 -0.02 15 1 -0.01 0.00 0.19 0.04 -0.03 0.44 -0.01 -0.01 0.05 16 1 -0.15 -0.05 -0.38 -0.05 -0.01 -0.16 -0.13 -0.12 -0.29 4 5 6 A A A Frequencies -- 469.4576 480.1018 672.2142 Red. masses -- 2.7736 4.2417 1.7013 Frc consts -- 0.3602 0.5761 0.4530 IR Inten -- 7.2756 0.2503 43.4616 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.16 -0.06 0.04 -0.17 0.05 0.03 -0.01 0.03 2 6 -0.05 0.09 0.01 0.27 0.00 0.04 0.05 0.05 0.04 3 6 -0.11 0.10 0.01 0.01 0.19 -0.08 -0.09 0.12 0.00 4 6 -0.11 -0.10 0.01 -0.01 0.19 0.08 -0.09 -0.12 0.00 5 6 -0.05 -0.09 0.01 -0.27 0.00 -0.04 0.05 -0.05 0.04 6 6 0.14 -0.16 -0.06 -0.04 -0.17 -0.05 0.03 0.01 0.03 7 1 0.31 0.38 -0.05 0.07 -0.29 0.04 -0.10 -0.28 0.01 8 1 -0.20 0.09 0.08 0.32 -0.07 0.03 0.34 0.01 -0.08 9 1 -0.03 0.14 0.05 -0.12 0.09 -0.24 -0.01 0.14 -0.31 10 1 -0.03 -0.14 0.05 0.12 0.09 0.24 -0.01 -0.14 -0.31 11 1 -0.20 -0.09 0.08 -0.32 -0.07 -0.03 0.34 -0.01 -0.08 12 1 0.05 -0.13 0.22 0.13 -0.04 0.01 0.00 -0.09 -0.27 13 1 0.04 0.04 0.17 -0.24 0.02 -0.01 -0.11 0.07 -0.20 14 1 0.31 -0.38 -0.05 -0.07 -0.29 -0.04 -0.10 0.28 0.01 15 1 0.05 0.13 0.22 -0.13 -0.04 -0.01 0.00 0.09 -0.27 16 1 0.04 -0.04 0.17 0.24 0.02 0.01 -0.11 -0.07 -0.20 7 8 9 A A A Frequencies -- 763.9913 806.1953 918.5109 Red. masses -- 1.3109 1.3467 2.3140 Frc consts -- 0.4508 0.5157 1.1502 IR Inten -- 31.3190 6.5437 18.5157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.05 -0.01 0.04 0.06 0.09 0.13 0.04 2 6 -0.03 -0.02 0.03 -0.04 0.01 0.09 -0.12 0.02 0.01 3 6 0.03 -0.05 0.07 0.00 -0.03 -0.02 0.05 -0.12 -0.01 4 6 0.03 0.05 0.07 0.00 -0.03 0.02 0.05 0.12 -0.01 5 6 -0.03 0.02 0.03 0.04 0.01 -0.09 -0.12 -0.02 0.01 6 6 -0.01 -0.01 -0.05 0.01 0.04 -0.06 0.09 -0.13 0.04 7 1 0.15 0.16 -0.04 -0.05 -0.29 0.03 -0.17 -0.21 0.02 8 1 0.13 0.11 -0.05 0.33 -0.10 -0.06 0.01 -0.06 -0.03 9 1 0.05 -0.07 -0.57 0.05 -0.01 -0.24 0.02 -0.12 0.04 10 1 0.05 0.07 -0.57 -0.05 -0.01 0.24 0.02 0.12 0.04 11 1 0.13 -0.11 -0.05 -0.33 -0.10 0.06 0.01 0.07 -0.03 12 1 -0.03 0.04 0.17 -0.01 0.11 0.25 0.10 -0.24 -0.44 13 1 -0.13 0.08 -0.11 0.25 0.03 0.27 -0.23 -0.03 -0.17 14 1 0.15 -0.16 -0.04 0.05 -0.29 -0.03 -0.17 0.21 0.02 15 1 -0.03 -0.04 0.17 0.01 0.11 -0.25 0.10 0.24 -0.44 16 1 -0.13 -0.08 -0.11 -0.25 0.03 -0.27 -0.23 0.03 -0.17 10 11 12 A A A Frequencies -- 929.1918 942.4762 960.7425 Red. masses -- 1.6653 1.5033 1.9411 Frc consts -- 0.8471 0.7867 1.0556 IR Inten -- 5.9365 4.4247 0.6153 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.10 0.03 0.02 0.01 0.05 -0.07 -0.10 0.05 2 6 0.08 -0.03 -0.03 0.03 0.00 -0.11 -0.09 0.04 0.01 3 6 0.01 -0.05 -0.06 -0.02 0.01 0.08 0.00 0.05 -0.11 4 6 -0.01 -0.05 0.06 -0.02 -0.01 0.08 0.00 0.05 0.11 5 6 -0.08 -0.03 0.03 0.03 0.00 -0.11 0.09 0.04 -0.01 6 6 -0.06 0.10 -0.03 0.02 -0.01 0.05 0.07 -0.10 -0.05 7 1 -0.05 -0.20 0.02 -0.34 0.02 0.06 0.02 -0.07 0.02 8 1 -0.05 -0.20 0.04 -0.32 0.10 0.03 0.02 -0.12 -0.01 9 1 -0.05 -0.06 0.48 0.00 0.00 -0.34 0.01 0.09 0.54 10 1 0.05 -0.06 -0.48 0.00 0.00 -0.34 -0.01 0.09 -0.54 11 1 0.05 -0.20 -0.04 -0.32 -0.10 0.03 -0.02 -0.12 0.01 12 1 -0.11 0.14 0.29 0.13 0.01 -0.14 0.15 -0.05 -0.12 13 1 -0.15 0.03 -0.09 0.22 0.03 0.22 0.15 0.23 0.14 14 1 0.05 -0.20 -0.02 -0.34 -0.02 0.06 -0.02 -0.07 -0.02 15 1 0.11 0.14 -0.29 0.13 -0.01 -0.14 -0.15 -0.05 0.12 16 1 0.15 0.03 0.09 0.22 -0.03 0.22 -0.15 0.23 -0.14 13 14 15 A A A Frequencies -- 995.0239 1027.8985 1071.7018 Red. masses -- 1.9163 2.1215 2.0042 Frc consts -- 1.1178 1.3207 1.3562 IR Inten -- 15.7950 9.1612 0.9047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 -0.02 0.06 0.02 -0.03 -0.02 -0.02 0.12 2 6 0.14 -0.02 0.02 -0.10 -0.10 0.01 -0.05 -0.01 -0.11 3 6 -0.05 -0.08 0.00 -0.04 0.15 -0.03 -0.02 0.05 0.11 4 6 -0.05 0.08 0.00 0.04 0.15 0.03 0.02 0.05 -0.11 5 6 0.14 0.02 0.02 0.10 -0.10 -0.01 0.05 -0.01 0.11 6 6 -0.05 -0.10 -0.02 -0.06 0.02 0.03 0.02 -0.02 -0.12 7 1 0.04 -0.05 -0.02 -0.03 -0.02 -0.01 -0.08 -0.28 0.08 8 1 0.04 -0.03 0.03 -0.05 -0.17 0.01 -0.29 -0.33 0.06 9 1 -0.32 -0.23 -0.03 -0.24 0.01 0.03 -0.01 0.04 -0.21 10 1 -0.32 0.23 -0.03 0.24 0.01 -0.03 0.01 0.04 0.21 11 1 0.04 0.03 0.03 0.05 -0.17 -0.01 0.29 -0.33 -0.06 12 1 -0.41 -0.30 -0.05 -0.36 -0.17 0.09 0.01 0.04 0.13 13 1 0.15 0.01 0.09 0.13 -0.42 0.02 -0.09 0.30 -0.07 14 1 0.04 0.05 -0.02 0.03 -0.02 0.01 0.08 -0.28 -0.08 15 1 -0.41 0.30 -0.05 0.36 -0.17 -0.09 -0.01 0.04 -0.13 16 1 0.15 -0.01 0.09 -0.13 -0.42 -0.02 0.09 0.30 0.07 16 17 18 A A A Frequencies -- 1108.9268 1122.2572 1156.1561 Red. masses -- 1.1196 1.2307 1.1447 Frc consts -- 0.8112 0.9132 0.9015 IR Inten -- 4.2253 1.7860 0.9648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.07 0.02 -0.02 0.00 -0.01 -0.03 2 6 0.02 0.01 0.04 0.04 -0.03 0.05 0.03 0.05 0.03 3 6 0.00 -0.02 -0.05 0.01 0.00 0.01 -0.03 -0.03 0.01 4 6 0.00 0.02 -0.05 -0.01 0.00 -0.01 -0.03 0.03 0.01 5 6 0.02 -0.01 0.04 -0.04 -0.03 -0.05 0.03 -0.05 0.03 6 6 -0.01 -0.01 0.00 0.07 0.02 0.02 0.00 0.01 -0.03 7 1 -0.26 0.18 0.02 -0.27 0.24 0.01 -0.17 0.19 -0.01 8 1 0.08 0.46 -0.05 0.09 -0.17 0.04 0.10 -0.05 0.01 9 1 -0.09 -0.06 0.11 -0.14 -0.10 -0.01 -0.23 -0.14 -0.02 10 1 -0.09 0.06 0.11 0.14 -0.10 0.01 -0.23 0.14 -0.02 11 1 0.08 -0.46 -0.05 -0.09 -0.17 -0.04 0.10 0.05 0.01 12 1 0.13 0.07 -0.01 -0.32 -0.22 -0.03 0.28 0.16 -0.02 13 1 -0.03 0.34 0.02 -0.02 0.37 0.04 0.01 -0.48 -0.07 14 1 -0.26 -0.18 0.02 0.27 0.23 -0.01 -0.17 -0.19 -0.01 15 1 0.13 -0.07 -0.01 0.32 -0.22 0.03 0.28 -0.16 -0.02 16 1 -0.03 -0.35 0.02 0.02 0.37 -0.04 0.01 0.48 -0.07 19 20 21 A A A Frequencies -- 1168.7596 1184.5174 1193.3077 Red. masses -- 1.2399 1.4376 1.3888 Frc consts -- 0.9979 1.1884 1.1652 IR Inten -- 0.1099 1.4592 0.1895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.05 -0.08 0.01 0.11 0.03 -0.06 0.06 2 6 0.01 -0.05 0.02 0.01 -0.03 -0.01 -0.02 0.07 -0.05 3 6 -0.01 0.02 0.01 0.00 0.00 -0.02 -0.02 -0.04 -0.01 4 6 0.01 0.02 -0.01 0.00 0.00 0.02 -0.02 0.04 -0.01 5 6 -0.01 -0.05 -0.02 -0.01 -0.03 0.01 -0.02 -0.07 -0.05 6 6 0.05 0.04 0.05 0.08 0.01 -0.11 0.03 0.06 0.06 7 1 0.15 0.04 -0.06 -0.22 -0.04 0.09 0.36 -0.25 0.02 8 1 -0.02 -0.26 0.05 -0.07 0.49 -0.04 -0.04 0.46 -0.08 9 1 -0.34 -0.20 -0.03 -0.32 -0.20 0.00 -0.17 -0.11 -0.01 10 1 0.34 -0.20 0.03 0.32 -0.20 0.00 -0.17 0.11 -0.01 11 1 0.02 -0.26 -0.05 0.07 0.49 0.04 -0.04 -0.46 -0.08 12 1 0.42 0.23 -0.07 0.03 0.04 0.04 -0.07 -0.02 0.04 13 1 0.03 0.01 0.04 -0.01 -0.16 -0.04 0.03 -0.17 0.01 14 1 -0.15 0.04 0.06 0.22 -0.04 -0.09 0.36 0.25 0.02 15 1 -0.42 0.23 0.07 -0.03 0.04 -0.04 -0.07 0.02 0.04 16 1 -0.03 0.01 -0.04 0.01 -0.16 0.04 0.03 0.17 0.01 22 23 24 A A A Frequencies -- 1226.0215 1268.2084 1269.7702 Red. masses -- 1.0650 1.0977 1.1221 Frc consts -- 0.9432 1.0402 1.0659 IR Inten -- 0.9947 58.6701 0.0095 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.02 0.00 -0.01 0.06 0.01 0.02 0.07 0.00 0.02 3 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.02 0.00 0.01 0.06 -0.01 0.02 -0.07 0.00 -0.02 6 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.43 -0.20 -0.06 -0.01 -0.06 0.00 0.11 0.03 0.00 8 1 0.03 0.23 -0.06 -0.46 0.03 0.18 -0.45 0.04 0.18 9 1 -0.23 -0.15 -0.01 -0.03 -0.01 0.00 0.06 0.03 0.00 10 1 0.23 -0.15 0.01 -0.03 0.01 0.00 -0.06 0.03 0.00 11 1 -0.03 0.23 0.06 -0.46 -0.03 0.18 0.45 0.04 -0.18 12 1 -0.18 -0.10 0.02 0.01 0.03 0.08 -0.07 -0.03 0.07 13 1 -0.01 0.31 0.03 -0.26 0.04 -0.41 0.25 -0.04 0.41 14 1 -0.43 -0.20 0.06 -0.01 0.06 0.00 -0.11 0.03 0.00 15 1 0.18 -0.10 -0.02 0.01 -0.03 0.08 0.07 -0.03 -0.07 16 1 0.01 0.31 -0.03 -0.26 -0.04 -0.42 -0.25 -0.04 -0.41 25 26 27 A A A Frequencies -- 1283.5500 1288.9886 1293.2304 Red. masses -- 2.0724 1.1011 1.2395 Frc consts -- 2.0117 1.0779 1.2213 IR Inten -- 0.0464 19.3943 8.7637 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.08 0.00 -0.03 -0.04 0.04 0.00 -0.08 0.03 2 6 -0.03 0.10 0.00 -0.01 -0.01 0.00 0.01 0.04 0.00 3 6 0.00 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 5 6 0.03 0.10 0.00 0.01 -0.01 0.00 0.01 -0.04 0.00 6 6 -0.17 -0.08 0.00 0.03 -0.04 -0.04 0.00 0.08 0.03 7 1 -0.33 0.25 0.05 0.27 0.41 0.01 0.17 0.48 0.02 8 1 -0.07 -0.04 0.04 0.07 -0.02 -0.02 -0.06 -0.10 0.04 9 1 -0.38 -0.26 -0.03 0.02 0.02 0.00 0.01 0.00 0.00 10 1 0.38 -0.26 0.03 -0.02 0.02 0.00 0.01 0.00 0.00 11 1 0.07 -0.04 -0.04 -0.07 -0.02 0.02 -0.06 0.10 0.04 12 1 0.09 0.10 0.11 -0.04 0.10 0.48 -0.11 -0.15 -0.41 13 1 0.10 0.09 0.12 -0.04 -0.02 -0.07 -0.03 0.10 -0.04 14 1 0.33 0.25 -0.05 -0.27 0.41 -0.01 0.17 -0.47 0.02 15 1 -0.09 0.10 -0.11 0.04 0.10 -0.47 -0.11 0.15 -0.42 16 1 -0.10 0.09 -0.12 0.05 -0.02 0.07 -0.03 -0.10 -0.04 28 29 30 A A A Frequencies -- 1308.1549 1323.8337 1344.8358 Red. masses -- 1.8243 1.2996 1.7429 Frc consts -- 1.8393 1.3420 1.8572 IR Inten -- 11.6396 4.0055 25.1668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 0.03 -0.05 0.03 0.01 -0.08 -0.01 0.01 2 6 0.02 -0.14 0.01 -0.01 0.07 -0.02 0.02 0.15 -0.02 3 6 0.01 0.06 0.00 0.05 0.04 0.01 0.00 -0.05 0.00 4 6 0.01 -0.06 0.00 0.05 -0.04 0.01 0.00 -0.05 0.00 5 6 0.02 0.14 0.01 -0.01 -0.07 -0.02 -0.02 0.15 0.02 6 6 -0.08 -0.08 0.03 -0.05 -0.03 0.01 0.08 -0.01 -0.01 7 1 0.37 0.07 0.00 0.21 -0.11 -0.01 0.16 -0.12 -0.02 8 1 -0.05 0.26 -0.02 0.00 -0.24 0.03 0.02 -0.31 0.03 9 1 0.05 0.06 0.01 -0.35 -0.22 -0.03 -0.21 -0.17 -0.02 10 1 0.05 -0.06 0.01 -0.35 0.22 -0.03 0.21 -0.17 0.02 11 1 -0.05 -0.26 -0.02 0.00 0.24 0.03 -0.02 -0.31 -0.03 12 1 0.28 0.04 -0.34 0.27 0.15 -0.04 -0.24 -0.19 -0.06 13 1 0.01 -0.21 -0.05 0.00 0.32 0.06 -0.03 -0.39 -0.09 14 1 0.37 -0.07 0.00 0.21 0.11 -0.01 -0.16 -0.12 0.02 15 1 0.28 -0.04 -0.35 0.27 -0.15 -0.04 0.24 -0.19 0.06 16 1 0.01 0.21 -0.05 0.01 -0.32 0.06 0.03 -0.39 0.09 31 32 33 A A A Frequencies -- 1354.3253 1801.0710 2663.6827 Red. masses -- 2.0038 9.2579 1.0776 Frc consts -- 2.1655 17.6938 4.5048 IR Inten -- 1.0896 0.6445 1.3023 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 2 6 -0.07 -0.09 0.00 -0.06 -0.03 0.00 -0.01 0.01 0.04 3 6 0.09 0.14 0.01 0.60 0.07 0.04 0.00 0.00 0.00 4 6 0.09 -0.14 0.01 -0.60 0.07 -0.04 0.00 0.00 0.00 5 6 -0.07 0.09 0.00 0.06 -0.03 0.00 0.01 0.01 -0.04 6 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 7 1 -0.18 0.11 0.01 -0.01 0.00 0.00 0.02 -0.02 0.36 8 1 -0.03 0.07 -0.01 -0.04 -0.11 0.07 -0.15 -0.05 -0.38 9 1 -0.45 -0.24 -0.03 0.10 -0.23 0.00 -0.01 0.01 0.00 10 1 -0.45 0.24 -0.03 -0.10 -0.23 0.00 0.01 0.01 0.00 11 1 -0.03 -0.07 -0.01 0.04 -0.11 -0.07 0.15 -0.05 0.38 12 1 -0.31 -0.18 0.00 0.03 0.02 0.01 -0.14 0.23 -0.06 13 1 -0.05 -0.13 -0.05 0.02 -0.19 0.06 -0.29 -0.03 0.18 14 1 -0.18 -0.11 0.01 0.01 0.00 0.00 -0.02 -0.02 -0.36 15 1 -0.31 0.18 0.00 -0.03 0.02 -0.01 0.14 0.23 0.06 16 1 -0.05 0.13 -0.05 -0.02 -0.19 -0.06 0.29 -0.03 -0.18 34 35 36 A A A Frequencies -- 2665.6032 2678.0314 2686.5765 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5225 4.5901 4.6342 IR Inten -- 26.5154 10.3576 77.7687 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 -0.02 -0.04 0.02 0.03 0.04 2 6 0.01 -0.01 -0.05 0.01 -0.01 -0.04 -0.01 0.01 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.01 -0.05 -0.01 -0.01 0.04 -0.01 -0.01 0.02 6 6 0.01 -0.01 0.02 0.01 -0.02 0.04 0.02 -0.03 0.04 7 1 -0.01 0.01 -0.24 0.02 -0.03 0.39 -0.01 0.03 -0.39 8 1 0.18 0.06 0.44 0.12 0.04 0.29 -0.08 -0.02 -0.17 9 1 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 10 1 0.01 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 11 1 0.18 -0.06 0.44 -0.12 0.04 -0.29 -0.08 0.02 -0.17 12 1 -0.10 0.17 -0.04 -0.18 0.30 -0.08 -0.25 0.42 -0.11 13 1 -0.35 -0.03 0.22 0.28 0.03 -0.17 0.21 0.02 -0.13 14 1 -0.01 -0.01 -0.23 -0.02 -0.03 -0.39 -0.02 -0.03 -0.39 15 1 -0.10 -0.17 -0.04 0.18 0.30 0.08 -0.25 -0.42 -0.11 16 1 -0.35 0.03 0.22 -0.28 0.03 0.18 0.20 -0.02 -0.13 37 38 39 A A A Frequencies -- 2738.6014 2740.0384 2743.7813 Red. masses -- 1.0475 1.0490 1.0447 Frc consts -- 4.6285 4.6404 4.6337 IR Inten -- 57.6166 2.4971 25.3776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.03 -0.02 2 6 -0.04 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 0.02 7 1 0.00 0.00 -0.05 0.00 0.00 -0.01 0.04 0.00 0.47 8 1 0.15 0.06 0.44 -0.15 -0.06 -0.45 0.02 0.00 0.04 9 1 -0.04 0.06 0.00 0.06 -0.09 0.00 0.01 -0.02 0.00 10 1 -0.04 -0.06 0.00 -0.06 -0.09 0.00 -0.02 -0.03 0.00 11 1 0.15 -0.06 0.45 0.15 -0.06 0.44 -0.01 0.00 -0.03 12 1 0.05 -0.09 0.03 0.02 -0.03 0.01 0.26 -0.43 0.14 13 1 0.42 0.05 -0.30 0.41 0.05 -0.29 0.00 0.00 0.00 14 1 0.00 0.00 -0.04 0.00 0.00 0.01 -0.04 0.00 -0.45 15 1 0.05 0.09 0.03 -0.02 -0.04 -0.01 -0.27 -0.44 -0.15 16 1 0.41 -0.05 -0.29 -0.42 0.05 0.30 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 2745.7806 2747.7780 2759.5380 Red. masses -- 1.0665 1.0549 1.0771 Frc consts -- 4.7375 4.6928 4.8325 IR Inten -- 83.7898 25.2034 48.8942 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.02 -0.02 0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 3 6 0.03 -0.04 0.00 0.01 -0.01 0.00 0.03 -0.05 0.00 4 6 0.03 0.04 0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 5 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 6 6 0.01 -0.01 -0.01 -0.02 0.03 0.03 0.00 0.00 0.00 7 1 0.01 0.00 0.15 -0.04 0.01 -0.50 0.00 0.00 0.02 8 1 0.00 0.00 0.00 -0.04 -0.01 -0.10 -0.02 -0.01 -0.06 9 1 -0.36 0.57 -0.03 -0.10 0.16 -0.01 -0.37 0.59 -0.03 10 1 -0.36 -0.57 -0.03 -0.10 -0.16 -0.01 0.37 0.59 0.03 11 1 0.00 0.00 0.00 -0.04 0.01 -0.10 0.02 -0.01 0.06 12 1 -0.07 0.11 -0.04 0.22 -0.36 0.12 0.01 -0.02 0.01 13 1 -0.05 0.00 0.03 -0.04 0.00 0.03 0.08 0.01 -0.05 14 1 0.01 0.00 0.16 -0.04 -0.01 -0.52 0.00 0.00 -0.02 15 1 -0.06 -0.10 -0.04 0.21 0.35 0.12 -0.01 -0.02 -0.01 16 1 -0.04 0.00 0.03 -0.04 0.00 0.04 -0.08 0.01 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.07330 397.40821 709.20115 X 1.00000 0.00001 0.00246 Y -0.00001 1.00000 0.00000 Z -0.00246 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22610 0.21795 0.12213 Rotational constants (GHZ): 4.71122 4.54128 2.54475 Zero-point vibrational energy 356542.4 (Joules/Mol) 85.21567 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.84 350.46 494.05 675.44 690.76 (Kelvin) 967.17 1099.21 1159.93 1321.53 1336.90 1356.01 1382.29 1431.62 1478.91 1541.94 1595.50 1614.68 1663.45 1681.58 1704.25 1716.90 1763.97 1824.67 1826.91 1846.74 1854.56 1860.67 1882.14 1904.70 1934.92 1948.57 2591.34 3832.44 3835.20 3853.09 3865.38 3940.23 3942.30 3947.68 3950.56 3953.43 3970.35 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141495 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106833 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135310 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100648 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.905 74.940 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.012 15.943 9.628 Vibration 1 0.609 1.933 3.110 Vibration 2 0.659 1.773 1.777 Vibration 3 0.722 1.589 1.196 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.724619D-49 -49.139890 -113.148778 Total V=0 0.210647D+14 13.323555 30.678618 Vib (Bot) 0.210776D-61 -61.676178 -142.014648 Vib (Bot) 1 0.171130D+01 0.233326 0.537252 Vib (Bot) 2 0.803664D+00 -0.094926 -0.218574 Vib (Bot) 3 0.539596D+00 -0.267931 -0.616935 Vib (Bot) 4 0.359460D+00 -0.444349 -1.023152 Vib (Bot) 5 0.348326D+00 -0.458014 -1.054616 Vib (V=0) 0.612727D+01 0.787267 1.812749 Vib (V=0) 1 0.228285D+01 0.358477 0.825423 Vib (V=0) 2 0.144651D+01 0.160321 0.369152 Vib (V=0) 3 0.123564D+01 0.091891 0.211588 Vib (V=0) 4 0.111580D+01 0.047587 0.109573 Vib (V=0) 5 0.110937D+01 0.045076 0.103792 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117623D+06 5.070490 11.675236 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009661 -0.000027614 0.000011061 2 6 0.000009632 0.000028827 -0.000004832 3 6 -0.000012978 -0.000005390 0.000004432 4 6 0.000002949 -0.000005275 0.000008135 5 6 0.000002989 -0.000020384 0.000001074 6 6 0.000011181 0.000019374 -0.000016644 7 1 -0.000007124 0.000008126 0.000000039 8 1 0.000004172 -0.000006838 0.000002916 9 1 -0.000004036 0.000001526 -0.000002520 10 1 -0.000001117 -0.000002535 -0.000004255 11 1 0.000007233 0.000009248 -0.000013469 12 1 -0.000024972 0.000001083 0.000014150 13 1 -0.000004366 0.000001072 0.000009075 14 1 0.000010673 -0.000005110 0.000002363 15 1 0.000003206 0.000004327 -0.000003578 16 1 -0.000007100 -0.000000437 -0.000007949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028827 RMS 0.000010445 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027210 RMS 0.000005157 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00116 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02778 0.03062 0.03093 0.03285 0.03378 Eigenvalues --- 0.03419 0.03962 0.04497 0.05969 0.06623 Eigenvalues --- 0.06832 0.07625 0.07642 0.07832 0.09214 Eigenvalues --- 0.09507 0.10803 0.10837 0.14154 0.15160 Eigenvalues --- 0.15895 0.24478 0.24781 0.25343 0.25396 Eigenvalues --- 0.25457 0.25486 0.25957 0.27120 0.27346 Eigenvalues --- 0.27977 0.32128 0.36329 0.36528 0.38196 Eigenvalues --- 0.43744 0.71694 Angle between quadratic step and forces= 54.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90481 0.00000 0.00000 -0.00001 -0.00001 2.90481 R2 2.89994 0.00001 0.00000 0.00007 0.00007 2.90000 R3 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 R4 2.08767 0.00000 0.00000 -0.00002 -0.00002 2.08765 R5 2.83624 -0.00002 0.00000 -0.00007 -0.00007 2.83618 R6 2.09850 0.00000 0.00000 0.00001 0.00001 2.09851 R7 2.09359 -0.00001 0.00000 -0.00001 -0.00001 2.09358 R8 2.52650 -0.00001 0.00000 -0.00001 -0.00001 2.52649 R9 2.05699 0.00000 0.00000 -0.00001 -0.00001 2.05698 R10 2.83619 -0.00001 0.00000 -0.00002 -0.00002 2.83618 R11 2.05699 0.00000 0.00000 -0.00001 -0.00001 2.05698 R12 2.90484 -0.00001 0.00000 -0.00004 -0.00004 2.90481 R13 2.09855 -0.00001 0.00000 -0.00004 -0.00004 2.09851 R14 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 R15 2.08755 0.00003 0.00000 0.00010 0.00010 2.08765 R16 2.09203 0.00000 0.00000 -0.00001 -0.00001 2.09202 A1 1.93523 -0.00001 0.00000 -0.00002 -0.00002 1.93521 A2 1.91174 0.00001 0.00000 0.00009 0.00009 1.91183 A3 1.92149 0.00000 0.00000 -0.00001 -0.00001 1.92148 A4 1.91311 -0.00001 0.00000 -0.00009 -0.00009 1.91302 A5 1.92468 0.00000 0.00000 -0.00003 -0.00003 1.92465 A6 1.85592 0.00000 0.00000 0.00008 0.00008 1.85599 A7 1.96368 0.00000 0.00000 0.00005 0.00005 1.96373 A8 1.91681 0.00000 0.00000 0.00003 0.00003 1.91684 A9 1.91466 0.00000 0.00000 -0.00006 -0.00006 1.91460 A10 1.89549 0.00000 0.00000 0.00003 0.00003 1.89553 A11 1.92047 0.00000 0.00000 0.00006 0.00006 1.92053 A12 1.84914 0.00000 0.00000 -0.00013 -0.00013 1.84901 A13 2.15384 0.00000 0.00000 0.00001 0.00001 2.15385 A14 2.00581 0.00000 0.00000 0.00001 0.00001 2.00583 A15 2.12342 0.00000 0.00000 -0.00002 -0.00002 2.12340 A16 2.15387 0.00000 0.00000 -0.00002 -0.00002 2.15385 A17 2.12339 0.00000 0.00000 0.00001 0.00001 2.12340 A18 2.00581 0.00000 0.00000 0.00002 0.00002 2.00583 A19 1.96370 0.00000 0.00000 0.00004 0.00004 1.96373 A20 1.89556 0.00000 0.00000 -0.00003 -0.00003 1.89553 A21 1.92049 0.00000 0.00000 0.00004 0.00004 1.92053 A22 1.91673 0.00001 0.00000 0.00011 0.00011 1.91684 A23 1.91460 0.00000 0.00000 0.00000 0.00000 1.91460 A24 1.84918 -0.00001 0.00000 -0.00018 -0.00018 1.84901 A25 1.93521 0.00000 0.00000 0.00000 0.00000 1.93521 A26 1.92471 0.00000 0.00000 -0.00006 -0.00006 1.92465 A27 1.91311 0.00000 0.00000 -0.00009 -0.00009 1.91302 A28 1.92149 0.00000 0.00000 -0.00001 -0.00001 1.92148 A29 1.91184 0.00000 0.00000 0.00000 0.00000 1.91183 A30 1.85583 0.00001 0.00000 0.00016 0.00016 1.85599 D1 0.77173 0.00000 0.00000 -0.00005 -0.00005 0.77168 D2 -1.34183 0.00000 0.00000 -0.00015 -0.00015 -1.34198 D3 2.91571 0.00000 0.00000 0.00002 0.00002 2.91573 D4 -1.34189 0.00001 0.00000 0.00002 0.00002 -1.34187 D5 2.82774 0.00000 0.00000 -0.00008 -0.00008 2.82766 D6 0.80209 0.00001 0.00000 0.00009 0.00009 0.80218 D7 2.90643 0.00000 0.00000 -0.00012 -0.00012 2.90631 D8 0.79288 -0.00001 0.00000 -0.00022 -0.00022 0.79266 D9 -1.23277 0.00000 0.00000 -0.00005 -0.00005 -1.23282 D10 -1.03535 0.00000 0.00000 0.00008 0.00008 -1.03526 D11 3.11500 0.00000 0.00000 0.00014 0.00014 3.11513 D12 1.07756 0.00000 0.00000 0.00003 0.00003 1.07759 D13 1.07746 0.00000 0.00000 0.00012 0.00012 1.07759 D14 -1.05538 0.00000 0.00000 0.00018 0.00018 -1.05520 D15 -3.09281 0.00000 0.00000 0.00006 0.00006 -3.09275 D16 3.11499 0.00000 0.00000 0.00014 0.00014 3.11513 D17 0.98215 0.00000 0.00000 0.00019 0.00019 0.98235 D18 -1.05528 0.00000 0.00000 0.00008 0.00008 -1.05520 D19 -0.27790 0.00000 0.00000 -0.00002 -0.00002 -0.27793 D20 2.87963 0.00000 0.00000 0.00007 0.00007 2.87970 D21 1.84780 0.00000 0.00000 0.00008 0.00008 1.84788 D22 -1.27785 0.00000 0.00000 0.00017 0.00017 -1.27768 D23 -2.41862 0.00000 0.00000 -0.00002 -0.00002 -2.41865 D24 0.73891 0.00000 0.00000 0.00007 0.00007 0.73898 D25 0.02565 0.00000 0.00000 0.00005 0.00005 0.02570 D26 -3.13311 0.00000 0.00000 0.00014 0.00014 -3.13297 D27 -3.13293 0.00000 0.00000 -0.00004 -0.00004 -3.13297 D28 -0.00851 0.00000 0.00000 0.00004 0.00004 -0.00846 D29 -0.27788 0.00000 0.00000 -0.00005 -0.00005 -0.27793 D30 1.84778 0.00001 0.00000 0.00010 0.00010 1.84788 D31 -2.41854 0.00000 0.00000 -0.00011 -0.00011 -2.41865 D32 2.87983 0.00000 0.00000 -0.00013 -0.00013 2.87970 D33 -1.27770 0.00000 0.00000 0.00002 0.00002 -1.27768 D34 0.73917 0.00000 0.00000 -0.00019 -0.00019 0.73898 D35 0.77169 0.00000 0.00000 -0.00001 -0.00001 0.77168 D36 2.90641 0.00000 0.00000 -0.00010 -0.00010 2.90631 D37 -1.34197 0.00000 0.00000 0.00010 0.00010 -1.34187 D38 -1.34190 0.00000 0.00000 -0.00008 -0.00008 -1.34198 D39 0.79282 0.00000 0.00000 -0.00016 -0.00016 0.79266 D40 2.82763 0.00000 0.00000 0.00003 0.00003 2.82766 D41 2.91566 0.00000 0.00000 0.00007 0.00007 2.91573 D42 -1.23280 0.00000 0.00000 -0.00002 -0.00002 -1.23282 D43 0.80200 0.00001 0.00000 0.00018 0.00018 0.80218 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000284 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-1.142954D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5372 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5346 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1071 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1047 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5009 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1105 -DE/DX = 0.0 ! ! R7 R(2,16) 1.1079 -DE/DX = 0.0 ! ! R8 R(3,4) 1.337 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5008 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0885 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5372 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1105 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1079 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1047 -DE/DX = 0.0 ! ! R16 R(6,14) 1.1071 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.8806 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.5348 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.0933 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.6133 -DE/DX = 0.0 ! ! A5 A(6,1,15) 110.2761 -DE/DX = 0.0 ! ! A6 A(7,1,15) 106.3362 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5109 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.8249 -DE/DX = 0.0 ! ! A9 A(1,2,16) 109.7021 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.6039 -DE/DX = 0.0 ! ! A11 A(3,2,16) 110.0347 -DE/DX = 0.0 ! ! A12 A(8,2,16) 105.9477 -DE/DX = 0.0 ! ! A13 A(2,3,4) 123.4059 -DE/DX = 0.0 ! ! A14 A(2,3,9) 114.9247 -DE/DX = 0.0 ! ! A15 A(4,3,9) 121.6629 -DE/DX = 0.0 ! ! A16 A(3,4,5) 123.4076 -DE/DX = 0.0 ! ! A17 A(3,4,10) 121.6614 -DE/DX = 0.0 ! ! A18 A(5,4,10) 114.9244 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.5116 -DE/DX = 0.0 ! ! A20 A(4,5,11) 108.6074 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.0359 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.8206 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.6983 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.9505 -DE/DX = 0.0 ! ! A25 A(1,6,5) 110.8792 -DE/DX = 0.0 ! ! A26 A(1,6,12) 110.2778 -DE/DX = 0.0 ! ! A27 A(1,6,14) 109.6128 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.0931 -DE/DX = 0.0 ! ! A29 A(5,6,14) 109.5402 -DE/DX = 0.0 ! ! A30 A(12,6,14) 106.3312 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 44.2168 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -76.8811 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 167.0579 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -76.8847 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 162.0174 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 45.9563 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 166.5263 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) 45.4284 -DE/DX = 0.0 ! ! D9 D(15,1,2,16) -70.6327 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -59.3211 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 178.4761 -DE/DX = 0.0 ! ! D12 D(2,1,6,14) 61.7397 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) 61.7342 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) -60.4687 -DE/DX = 0.0 ! ! D15 D(7,1,6,14) -177.2051 -DE/DX = 0.0 ! ! D16 D(15,1,6,5) 178.4759 -DE/DX = 0.0 ! ! D17 D(15,1,6,12) 56.2731 -DE/DX = 0.0 ! ! D18 D(15,1,6,14) -60.4633 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -15.9227 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 164.9908 -DE/DX = 0.0 ! ! D21 D(8,2,3,4) 105.8711 -DE/DX = 0.0 ! ! D22 D(8,2,3,9) -73.2154 -DE/DX = 0.0 ! ! D23 D(16,2,3,4) -138.5769 -DE/DX = 0.0 ! ! D24 D(16,2,3,9) 42.3366 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4696 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -179.514 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5037 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.4873 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -15.9214 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 105.8699 -DE/DX = 0.0 ! ! D31 D(3,4,5,13) -138.5721 -DE/DX = 0.0 ! ! D32 D(10,4,5,6) 165.0018 -DE/DX = 0.0 ! ! D33 D(10,4,5,11) -73.2069 -DE/DX = 0.0 ! ! D34 D(10,4,5,13) 42.3511 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) 44.2146 -DE/DX = 0.0 ! ! D36 D(4,5,6,12) 166.5251 -DE/DX = 0.0 ! ! D37 D(4,5,6,14) -76.889 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) -76.8851 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) 45.4253 -DE/DX = 0.0 ! ! D40 D(11,5,6,14) 162.0112 -DE/DX = 0.0 ! ! D41 D(13,5,6,1) 167.0551 -DE/DX = 0.0 ! ! D42 D(13,5,6,12) -70.6345 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 16:08:34 2018.