Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4740. 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 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelo tropic\New folder\Chelotropic unfrozen transition state PM6 optimisation ex 3 jj r115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------------------------------------------------------ Chelotropic unfrozen transition state PM6 optimisation ex 3 jjr115 ------------------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.76751 -0.69515 -0.00017 C 0.7897 0.72037 -0.00013 C 2.03359 1.3827 -0.00023 C 3.23271 0.67328 -0.00036 C 3.21063 -0.72503 -0.0004 C 1.9897 -1.39636 -0.0003 C -0.459 -1.50376 -0.00007 C -0.41021 1.56126 0.00001 H 2.05333 2.47243 -0.0002 H 4.1821 1.20576 -0.00044 H 4.14269 -1.28723 -0.00051 H 1.97631 -2.48615 -0.00033 H -0.64602 -2.07724 0.90205 H -0.64628 -2.07707 -0.90224 H -0.61089 2.1205 0.90407 H -0.61115 2.12043 -0.90404 S -2.06753 -0.00288 0.00029 O -2.73022 -0.00312 1.26075 O -2.73071 -0.00305 -1.25991 Add virtual bond connecting atoms S17 and C7 Dist= 4.16D+00. Add virtual bond connecting atoms S17 and C8 Dist= 4.31D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4157 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4091 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4691 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4092 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4652 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3933 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3985 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0852 calculate D2E/DX2 analytically ! ! R14 R(7,14) 1.0852 calculate D2E/DX2 analytically ! ! R15 R(7,17) 2.2 calculate D2E/DX2 analytically ! ! R16 R(8,15) 1.0818 calculate D2E/DX2 analytically ! ! R17 R(8,16) 1.0818 calculate D2E/DX2 analytically ! ! R18 R(8,17) 2.2789 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.424 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.424 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.9461 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 124.2941 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 116.7598 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.9319 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 124.1242 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.9438 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.3569 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.0712 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.5719 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.7049 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.1041 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.191 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.7086 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.1926 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.0988 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.3516 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 119.1402 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.5082 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 115.773 calculate D2E/DX2 analytically ! ! A20 A(1,7,14) 115.7732 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 103.5869 calculate D2E/DX2 analytically ! ! A22 A(13,7,14) 112.4667 calculate D2E/DX2 analytically ! ! A23 A(13,7,17) 103.5557 calculate D2E/DX2 analytically ! ! A24 A(14,7,17) 103.5552 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 116.6579 calculate D2E/DX2 analytically ! ! A26 A(2,8,16) 116.658 calculate D2E/DX2 analytically ! ! A27 A(2,8,17) 101.6344 calculate D2E/DX2 analytically ! ! A28 A(15,8,16) 113.3718 calculate D2E/DX2 analytically ! ! A29 A(15,8,17) 102.6974 calculate D2E/DX2 analytically ! ! A30 A(16,8,17) 102.6967 calculate D2E/DX2 analytically ! ! A31 A(7,17,8) 86.3603 calculate D2E/DX2 analytically ! ! A32 A(7,17,18) 109.8936 calculate D2E/DX2 analytically ! ! A33 A(7,17,19) 109.8932 calculate D2E/DX2 analytically ! ! A34 A(8,17,18) 109.7953 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 109.7949 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 124.5112 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9998 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9997 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9999 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9999 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0002 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -112.6152 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,14) 112.6059 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) -0.0044 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) 67.3845 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,14) -67.3943 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) 179.9954 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0002 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -180.0 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -180.0 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0001 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,15) 110.7653 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,16) -110.7559 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 0.0043 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,15) -69.2345 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,16) 69.2442 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -179.9955 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9998 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0001 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 180.0 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -180.0 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0002 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9999 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9998 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0001 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) 0.0049 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,18) -109.7418 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,19) 109.7512 calculate D2E/DX2 analytically ! ! D40 D(13,7,17,8) 121.2309 calculate D2E/DX2 analytically ! ! D41 D(13,7,17,18) 11.4842 calculate D2E/DX2 analytically ! ! D42 D(13,7,17,19) -129.0228 calculate D2E/DX2 analytically ! ! D43 D(14,7,17,8) -121.2211 calculate D2E/DX2 analytically ! ! D44 D(14,7,17,18) 129.0322 calculate D2E/DX2 analytically ! ! D45 D(14,7,17,19) -11.4748 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,7) -0.0049 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,18) 109.8403 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) -109.8497 calculate D2E/DX2 analytically ! ! D49 D(15,8,17,7) -121.0658 calculate D2E/DX2 analytically ! ! D50 D(15,8,17,18) -11.2205 calculate D2E/DX2 analytically ! ! D51 D(15,8,17,19) 129.0894 calculate D2E/DX2 analytically ! ! D52 D(16,8,17,7) 121.0558 calculate D2E/DX2 analytically ! ! D53 D(16,8,17,18) -129.0989 calculate D2E/DX2 analytically ! ! D54 D(16,8,17,19) 11.211 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.767511 -0.695146 -0.000166 2 6 0 0.789704 0.720370 -0.000129 3 6 0 2.033592 1.382696 -0.000227 4 6 0 3.232705 0.673278 -0.000362 5 6 0 3.210629 -0.725034 -0.000399 6 6 0 1.989703 -1.396358 -0.000300 7 6 0 -0.459002 -1.503755 -0.000068 8 6 0 -0.410210 1.561260 0.000010 9 1 0 2.053327 2.472427 -0.000198 10 1 0 4.182099 1.205759 -0.000439 11 1 0 4.142692 -1.287225 -0.000505 12 1 0 1.976310 -2.486149 -0.000328 13 1 0 -0.646015 -2.077244 0.902045 14 1 0 -0.646275 -2.077073 -0.902236 15 1 0 -0.610888 2.120503 0.904070 16 1 0 -0.611150 2.120433 -0.904035 17 16 0 -2.067529 -0.002875 0.000294 18 8 0 -2.730220 -0.003118 1.260753 19 8 0 -2.730708 -0.003045 -1.259908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415690 0.000000 3 C 2.433185 1.409231 0.000000 4 C 2.819533 2.443455 1.393250 0.000000 5 C 2.443301 2.819587 2.414113 1.398486 0.000000 6 C 1.409061 2.433215 2.779401 2.414218 1.393318 7 C 1.469075 2.550686 3.813742 4.285811 3.751346 8 C 2.545269 1.465227 2.450317 3.749579 4.282244 9 H 3.418602 2.160196 1.089910 2.151248 3.400457 10 H 3.908050 3.426944 2.155780 1.088524 2.161415 11 H 3.426719 3.908064 3.402467 2.161400 1.088485 12 H 2.160761 3.419035 3.869269 3.400075 2.150597 13 H 2.173070 3.271368 4.468285 4.839853 4.185281 14 H 2.173072 3.271318 4.468256 4.839865 4.185335 15 H 3.262745 2.177064 2.890569 4.205433 4.849653 16 H 3.262694 2.177066 2.890637 4.205485 4.849663 17 S 2.918337 2.947349 4.328857 5.343189 5.327332 18 O 3.781923 3.808297 5.119029 6.132242 6.115992 19 O 3.781995 3.808369 5.119143 6.132386 6.116136 6 7 8 9 10 6 C 0.000000 7 C 2.451059 0.000000 8 C 3.808817 3.065403 0.000000 9 H 3.869308 4.703384 2.626640 0.000000 10 H 3.402589 5.374131 4.606049 2.477119 0.000000 11 H 2.155753 4.606786 5.370548 4.301213 2.493295 12 H 1.089873 2.625994 4.698617 4.959174 4.300662 13 H 2.867898 1.085206 3.756059 5.366563 5.907899 14 H 2.867968 1.085206 3.755961 5.366514 5.907912 15 H 4.466461 3.738420 1.081827 2.835418 4.962622 16 H 4.466429 3.738321 1.081827 2.835535 4.962696 17 S 4.289863 2.200000 2.278865 4.807138 6.365426 18 O 5.080260 3.000002 3.069071 5.531785 7.129666 19 O 5.080375 2.999996 3.069064 5.531891 7.129823 11 12 13 14 15 11 H 0.000000 12 H 2.476011 0.000000 13 H 4.936643 2.803225 0.000000 14 H 4.936718 2.803343 1.804281 0.000000 15 H 5.918394 5.360296 4.197894 4.569862 0.000000 16 H 5.918405 5.360246 4.569861 4.197653 1.808105 17 S 6.341640 4.745449 2.671491 2.671483 2.728983 18 O 7.104690 5.468747 2.962192 3.650019 3.021350 19 O 7.104846 5.468854 3.649971 2.962158 3.699445 16 17 18 19 16 H 0.000000 17 S 2.728972 0.000000 18 O 3.699491 1.424049 0.000000 19 O 3.021313 1.424049 2.520661 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.767511 -0.695146 -0.000166 2 6 0 0.789704 0.720370 -0.000129 3 6 0 2.033592 1.382696 -0.000227 4 6 0 3.232705 0.673278 -0.000362 5 6 0 3.210629 -0.725034 -0.000399 6 6 0 1.989703 -1.396358 -0.000300 7 6 0 -0.459002 -1.503755 -0.000068 8 6 0 -0.410210 1.561260 0.000010 9 1 0 2.053327 2.472427 -0.000198 10 1 0 4.182099 1.205759 -0.000439 11 1 0 4.142692 -1.287225 -0.000505 12 1 0 1.976310 -2.486149 -0.000328 13 1 0 -0.646015 -2.077244 0.902045 14 1 0 -0.646275 -2.077073 -0.902236 15 1 0 -0.610888 2.120503 0.904070 16 1 0 -0.611150 2.120433 -0.904035 17 16 0 -2.067529 -0.002875 0.000294 18 8 0 -2.730220 -0.003118 1.260753 19 8 0 -2.730708 -0.003045 -1.259908 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3628371 0.6025382 0.5351133 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.450385501440 -1.313635419384 -0.000313522745 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.492324207030 1.361302157122 -0.000243602878 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 3.842931873340 2.612916895928 -0.000428796039 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 6.108927038946 1.272311150733 -0.000683909067 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 6.067209431477 -1.370115577384 -0.000753828934 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 3.759993656544 -2.638734072153 -0.000566746047 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -0.867388174709 -2.841684966253 -0.000128329584 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 C8 Shell 8 SP 6 bf 29 - 32 -0.775184627952 2.950353976467 0.000019069055 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.880225628983 4.672210044255 -0.000373993981 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 34 - 34 7.903021696237 2.278554402628 -0.000829417979 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 35 - 35 7.828553234702 -2.432502610662 -0.000954139904 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 36 - 36 3.734684544035 -4.698140604109 -0.000619658378 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 37 - 37 -1.220791533478 -3.925422114689 1.704618181332 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 38 - 38 -1.221282862270 -3.925098971518 -1.704978775437 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 39 - 39 -1.154411083505 4.007170090118 1.708444876751 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 40 - 40 -1.154906191752 4.007037809291 -1.708378392750 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 S17 Shell 17 SPD 6 bf 41 - 49 -3.907063667723 -0.005432792561 0.000555751276 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -5.159368168453 -0.005891989680 2.382478063007 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -5.160290354806 -0.005754039668 -2.380880900838 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4059538485 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.193520887154E-02 A.U. after 22 cycles NFock= 21 Conv=0.47D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.17D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=8.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.79D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=6.31D-07 Max=7.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.39D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 21 RMS=3.84D-08 Max=7.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=9.69D-09 Max=1.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.19125 -1.10468 -1.10196 -1.00135 -0.98788 Alpha occ. eigenvalues -- -0.88912 -0.85875 -0.78162 -0.74022 -0.73334 Alpha occ. eigenvalues -- -0.63061 -0.58672 -0.58381 -0.58028 -0.55603 Alpha occ. eigenvalues -- -0.55130 -0.54427 -0.53833 -0.52369 -0.52357 Alpha occ. eigenvalues -- -0.47052 -0.46155 -0.45838 -0.45249 -0.45056 Alpha occ. eigenvalues -- -0.40688 -0.35910 -0.34882 -0.34338 Alpha virt. eigenvalues -- -0.06017 0.00437 0.00478 0.02730 0.06856 Alpha virt. eigenvalues -- 0.08882 0.10231 0.13325 0.14692 0.16082 Alpha virt. eigenvalues -- 0.17475 0.17588 0.17818 0.18411 0.19799 Alpha virt. eigenvalues -- 0.20148 0.20338 0.21031 0.21749 0.21998 Alpha virt. eigenvalues -- 0.22109 0.22232 0.22819 0.26344 0.27044 Alpha virt. eigenvalues -- 0.27071 0.29046 0.31245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19125 -1.10468 -1.10196 -1.00135 -0.98788 1 1 C 1S 0.02948 0.39533 -0.00004 -0.33983 0.26620 2 1PX -0.01912 0.09529 -0.00001 0.14724 0.03588 3 1PY 0.00402 0.06196 -0.00001 -0.02489 -0.21761 4 1PZ 0.00000 -0.00001 0.00518 -0.00002 -0.00001 5 2 C 1S 0.02762 0.39314 -0.00004 -0.30111 -0.31794 6 1PX -0.01764 0.09329 -0.00001 0.14934 -0.02502 7 1PY -0.00489 -0.06653 0.00001 0.04861 -0.20697 8 1PZ 0.00000 -0.00001 0.00479 -0.00001 0.00000 9 3 C 1S 0.00370 0.35653 -0.00004 0.10616 -0.38433 10 1PX -0.00505 -0.01678 0.00000 0.18663 0.07164 11 1PY -0.00175 -0.13202 0.00001 -0.04206 -0.00262 12 1PZ 0.00000 0.00000 0.00093 -0.00002 -0.00001 13 4 C 1S -0.00029 0.33829 -0.00004 0.38807 -0.13132 14 1PX -0.00108 -0.11827 0.00001 -0.01022 0.07842 15 1PY -0.00023 -0.06244 0.00001 -0.07871 -0.12157 16 1PZ 0.00000 0.00001 0.00018 0.00000 -0.00001 17 5 C 1S -0.00028 0.33885 -0.00004 0.37117 0.18288 18 1PX -0.00112 -0.11666 0.00001 0.00157 -0.08027 19 1PY 0.00025 0.06571 -0.00001 0.09127 -0.10758 20 1PZ 0.00000 0.00001 0.00019 0.00000 0.00000 21 6 C 1S 0.00424 0.35878 -0.00004 0.06046 0.39214 22 1PX -0.00554 -0.01334 0.00000 0.19729 -0.04359 23 1PY 0.00183 0.13240 -0.00001 0.03630 0.00166 24 1PZ 0.00000 0.00000 0.00101 -0.00002 0.00000 25 7 C 1S 0.06405 0.13663 -0.00001 -0.33410 0.27740 26 1PX -0.03217 0.07538 0.00000 -0.07587 0.08890 27 1PY 0.02935 0.04474 -0.00001 -0.06580 -0.00619 28 1PZ 0.00001 0.00000 0.01950 0.00001 -0.00001 29 8 C 1S 0.05431 0.13309 -0.00001 -0.28662 -0.31371 30 1PX -0.02724 0.07347 0.00000 -0.06269 -0.09992 31 1PY -0.02647 -0.04727 0.00000 0.06786 0.00834 32 1PZ 0.00000 -0.00001 0.01656 0.00001 0.00001 33 9 H 1S 0.00146 0.10536 -0.00001 0.02740 -0.17761 34 10 H 1S -0.00041 0.09613 -0.00001 0.15369 -0.05610 35 11 H 1S -0.00041 0.09635 -0.00001 0.14670 0.07750 36 12 H 1S 0.00182 0.10652 -0.00001 0.00618 0.17989 37 13 H 1S 0.02741 0.04968 0.01004 -0.13232 0.12396 38 14 H 1S 0.02741 0.04968 -0.01006 -0.13232 0.12396 39 15 H 1S 0.02351 0.04764 0.00873 -0.11145 -0.13630 40 16 H 1S 0.02351 0.04764 -0.00875 -0.11145 -0.13630 41 17 S 1S 0.62458 0.00198 0.00000 -0.05245 -0.00145 42 1PX -0.20438 0.04854 0.00009 -0.12540 -0.00204 43 1PY -0.00337 -0.00118 -0.00001 0.00814 -0.05526 44 1PZ 0.00004 0.00004 0.46748 0.00002 0.00000 45 1D 0 0.08497 -0.00697 0.00003 0.01824 0.00013 46 1D+1 0.00002 -0.00001 -0.10009 0.00001 0.00000 47 1D-1 0.00000 0.00000 -0.00010 0.00000 0.00000 48 1D+2 0.02223 -0.00012 -0.00002 0.00176 -0.00001 49 1D-2 -0.00037 -0.00027 0.00000 0.00137 -0.00665 50 18 O 1S 0.44466 -0.03067 0.58780 0.08250 0.00063 51 1PX 0.10505 0.00236 0.11838 -0.01709 -0.00038 52 1PY -0.00074 -0.00023 -0.00016 0.00198 -0.01366 53 1PZ -0.25242 0.01271 -0.16023 -0.02068 -0.00014 54 19 O 1S 0.44466 -0.03079 -0.58779 0.08250 0.00063 55 1PX 0.10515 0.00233 -0.11844 -0.01709 -0.00038 56 1PY -0.00076 -0.00023 0.00017 0.00197 -0.01366 57 1PZ 0.25238 -0.01274 -0.16018 0.02068 0.00014 6 7 8 9 10 O O O O O Eigenvalues -- -0.88912 -0.85875 -0.78162 -0.74022 -0.73334 1 1 C 1S 0.08036 -0.17443 -0.21445 -0.09027 0.20323 2 1PX -0.16777 -0.21433 0.09067 0.04978 0.14022 3 1PY -0.07818 -0.08605 -0.31712 0.08763 -0.12327 4 1PZ 0.00001 0.00002 -0.00002 0.00000 -0.00001 5 2 C 1S -0.11148 -0.15068 -0.20582 0.02984 -0.22332 6 1PX 0.14720 -0.22768 0.09979 0.11151 -0.10908 7 1PY -0.06814 0.10997 0.31920 -0.01502 -0.13815 8 1PZ -0.00002 0.00002 0.00000 -0.00001 0.00001 9 3 C 1S 0.27341 -0.16844 0.31548 0.09656 -0.08924 10 1PX 0.18265 0.12001 0.01888 -0.06015 0.29673 11 1PY -0.00782 0.03616 0.19055 -0.01358 -0.00281 12 1PZ -0.00002 -0.00001 0.00000 0.00001 -0.00003 13 4 C 1S 0.28581 0.24888 -0.10978 -0.12191 0.23670 14 1PX -0.05680 0.15246 -0.13194 -0.10453 0.04560 15 1PY 0.18185 -0.12052 0.20174 0.00507 0.17917 16 1PZ 0.00001 -0.00002 0.00002 0.00001 0.00000 17 5 C 1S -0.25037 0.28311 -0.10482 0.01721 -0.26161 18 1PX 0.07723 0.15016 -0.13750 -0.07384 -0.08558 19 1PY 0.19136 0.09214 -0.20091 -0.09481 0.15222 20 1PZ 0.00000 -0.00001 0.00001 0.00000 0.00001 21 6 C 1S -0.28680 -0.14460 0.31394 0.04347 0.12868 22 1PX -0.16326 0.14764 0.01987 0.10181 -0.28260 23 1PY -0.00723 -0.03981 -0.19218 0.01189 0.00778 24 1PZ 0.00002 -0.00002 -0.00001 -0.00001 0.00003 25 7 C 1S 0.38382 0.31586 0.13183 -0.06023 -0.24680 26 1PX 0.00592 -0.08311 -0.03098 -0.14874 0.15077 27 1PY -0.02249 -0.02670 -0.16038 0.05930 0.12263 28 1PZ 0.00000 0.00001 0.00000 0.00003 0.00000 29 8 C 1S -0.35230 0.35976 0.13554 -0.17317 0.19629 30 1PX -0.01876 -0.07187 -0.02442 -0.04119 -0.19914 31 1PY -0.01554 0.03154 0.15635 -0.10075 0.08482 32 1PZ 0.00000 0.00001 0.00001 0.00001 0.00002 33 9 H 1S 0.11961 -0.05122 0.25599 0.03325 -0.03816 34 10 H 1S 0.15017 0.15475 -0.05839 -0.10939 0.18555 35 11 H 1S -0.13036 0.17401 -0.05477 -0.00096 -0.21185 36 12 H 1S -0.12272 -0.04077 0.25622 0.01060 0.05424 37 13 H 1S 0.18470 0.16291 0.11466 -0.03209 -0.17392 38 14 H 1S 0.18470 0.16292 0.11465 -0.03209 -0.17393 39 15 H 1S -0.16779 0.18517 0.11388 -0.11026 0.14428 40 16 H 1S -0.16779 0.18517 0.11387 -0.11027 0.14429 41 17 S 1S 0.01387 0.16402 -0.02156 0.46050 0.12634 42 1PX 0.01640 0.15870 -0.01764 0.08987 0.01849 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0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84845 37 13 H 1S 0.00000 0.82335 38 14 H 1S 0.00000 0.00000 0.82335 39 15 H 1S 0.00000 0.00000 0.00000 0.82642 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.82642 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.47346 42 1PX 0.00000 0.76511 43 1PY 0.00000 0.00000 0.76998 44 1PZ 0.00000 0.00000 0.00000 0.68353 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.17056 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.11033 47 1D-1 0.00000 0.08137 48 1D+2 0.00000 0.00000 0.00952 49 1D-2 0.00000 0.00000 0.00000 0.04499 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87348 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.71017 52 1PY 0.00000 1.76182 53 1PZ 0.00000 0.00000 1.41295 54 19 O 1S 0.00000 0.00000 0.00000 1.87348 55 1PX 0.00000 0.00000 0.00000 0.00000 1.71005 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.76182 57 1PZ 0.00000 1.41307 Gross orbital populations: 1 1 1 C 1S 1.08359 2 1PX 0.94424 3 1PY 0.94725 4 1PZ 1.00126 5 2 C 1S 1.08336 6 1PX 0.94800 7 1PY 0.94562 8 1PZ 0.99408 9 3 C 1S 1.10834 10 1PX 0.97103 11 1PY 1.07176 12 1PZ 1.01737 13 4 C 1S 1.10462 14 1PX 1.04092 15 1PY 0.99644 16 1PZ 1.00027 17 5 C 1S 1.10447 18 1PX 1.03822 19 1PY 0.99922 20 1PZ 1.00232 21 6 C 1S 1.10804 22 1PX 0.97141 23 1PY 1.07086 24 1PZ 1.01728 25 7 C 1S 1.14984 26 1PX 1.09467 27 1PY 1.13294 28 1PZ 1.17866 29 8 C 1S 1.14942 30 1PX 1.09542 31 1PY 1.12992 32 1PZ 1.17316 33 9 H 1S 0.84762 34 10 H 1S 0.85239 35 11 H 1S 0.85230 36 12 H 1S 0.84845 37 13 H 1S 0.82335 38 14 H 1S 0.82335 39 15 H 1S 0.82642 40 16 H 1S 0.82642 41 17 S 1S 1.47346 42 1PX 0.76511 43 1PY 0.76998 44 1PZ 0.68353 45 1D 0 0.17056 46 1D+1 0.11033 47 1D-1 0.08137 48 1D+2 0.00952 49 1D-2 0.04499 50 18 O 1S 1.87348 51 1PX 1.71017 52 1PY 1.76182 53 1PZ 1.41295 54 19 O 1S 1.87348 55 1PX 1.71005 56 1PY 1.76182 57 1PZ 1.41307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.976336 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.971074 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.168509 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142246 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.144236 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167589 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 4.556119 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.547923 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847622 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852390 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852298 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848445 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 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.823352 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823350 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826417 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826416 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.108846 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.758414 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.758416 Mulliken charges: 1 1 C 0.023664 2 C 0.028926 3 C -0.168509 4 C -0.142246 5 C -0.144236 6 C -0.167589 7 C -0.556119 8 C -0.547923 9 H 0.152378 10 H 0.147610 11 H 0.147702 12 H 0.151555 13 H 0.176648 14 H 0.176650 15 H 0.173583 16 H 0.173584 17 S 1.891154 18 O -0.758414 19 O -0.758416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023664 2 C 0.028926 3 C -0.016131 4 C 0.005364 5 C 0.003466 6 C -0.016035 7 C -0.202822 8 C -0.200755 17 S 1.891154 18 O -0.758414 19 O -0.758416 APT charges: 1 1 C 0.023664 2 C 0.028926 3 C -0.168509 4 C -0.142246 5 C -0.144236 6 C -0.167589 7 C -0.556119 8 C -0.547923 9 H 0.152378 10 H 0.147610 11 H 0.147702 12 H 0.151555 13 H 0.176648 14 H 0.176650 15 H 0.173583 16 H 0.173584 17 S 1.891154 18 O -0.758414 19 O -0.758416 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.023664 2 C 0.028926 3 C -0.016131 4 C 0.005364 5 C 0.003466 6 C -0.016035 7 C -0.202822 8 C -0.200755 17 S 1.891154 18 O -0.758414 19 O -0.758416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1278 Y= -0.1067 Z= -0.0005 Tot= 3.1297 N-N= 3.324059538485D+02 E-N=-5.930797629660D+02 KE=-3.421514837900D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.191252 -0.907957 2 O -1.104675 -1.110072 3 O -1.101961 -0.856732 4 O -1.001351 -1.005590 5 O -0.987878 -1.003634 6 O -0.889121 -0.904045 7 O -0.858751 -0.854677 8 O -0.781617 -0.777778 9 O -0.740217 -0.623392 10 O -0.733343 -0.721713 11 O -0.630609 -0.624668 12 O -0.586719 -0.492971 13 O -0.583805 -0.577472 14 O -0.580279 -0.544597 15 O -0.556026 -0.422984 16 O -0.551298 -0.405159 17 O -0.544266 -0.560342 18 O -0.538333 -0.402273 19 O -0.523691 -0.504345 20 O -0.523566 -0.501204 21 O -0.470521 -0.464921 22 O -0.461551 -0.444637 23 O -0.458375 -0.265589 24 O -0.452488 -0.266490 25 O -0.450563 -0.438550 26 O -0.406876 -0.313466 27 O -0.359097 -0.394259 28 O -0.348820 -0.392273 29 O -0.343384 -0.325781 30 V -0.060170 -0.248291 31 V 0.004374 -0.286444 32 V 0.004785 -0.284574 33 V 0.027303 -0.138150 34 V 0.068557 -0.086239 35 V 0.088823 -0.242636 36 V 0.102314 -0.053257 37 V 0.133249 -0.201442 38 V 0.146918 -0.201477 39 V 0.160825 -0.233361 40 V 0.174755 -0.179370 41 V 0.175876 -0.203033 42 V 0.178183 -0.184774 43 V 0.184109 -0.199666 44 V 0.197994 -0.250950 45 V 0.201475 -0.246995 46 V 0.203381 -0.248773 47 V 0.210314 -0.249661 48 V 0.217492 -0.263345 49 V 0.219984 -0.244214 50 V 0.221092 -0.240401 51 V 0.222324 -0.222110 52 V 0.228190 -0.209081 53 V 0.263438 -0.119515 54 V 0.270435 -0.105205 55 V 0.270711 -0.106415 56 V 0.290458 -0.057195 57 V 0.312452 -0.021595 Total kinetic energy from orbitals=-3.421514837900D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 113.268 2.989 107.641 -0.008 0.001 40.903 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 -0.000189636 0.000056497 -0.000000111 2 6 -0.000168032 -0.000054894 -0.000000283 3 6 0.000124733 0.000018906 0.000000320 4 6 -0.000012709 0.000092420 -0.000000051 5 6 -0.000017567 -0.000094452 -0.000000025 6 6 0.000123215 -0.000025326 0.000000288 7 6 -0.056379120 0.052739572 0.000012614 8 6 -0.057794875 -0.054666654 0.000009987 9 1 -0.000011131 0.000007779 -0.000000011 10 1 0.000026409 -0.000023133 0.000000001 11 1 0.000025205 0.000023426 0.000000001 12 1 -0.000013649 -0.000003875 -0.000000024 13 1 -0.000027935 -0.000051545 -0.000032640 14 1 -0.000028138 -0.000051048 0.000032525 15 1 -0.000018655 0.000069160 -0.000037115 16 1 -0.000018897 0.000068714 0.000036900 17 16 0.114491200 0.001897659 -0.000021782 18 8 -0.000055100 -0.000001595 -0.000080059 19 8 -0.000055316 -0.000001609 0.000079465 ------------------------------------------------------------------- Cartesian Forces: Max 0.114491200 RMS 0.021109887 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074656123 RMS 0.010247757 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00788 -0.00123 0.00457 0.01124 0.01158 Eigenvalues --- 0.01215 0.01235 0.01401 0.01864 0.02306 Eigenvalues --- 0.02469 0.02695 0.02768 0.02954 0.03364 Eigenvalues --- 0.03499 0.03615 0.04119 0.05046 0.05662 Eigenvalues --- 0.05731 0.06147 0.06307 0.07105 0.08871 Eigenvalues --- 0.10912 0.11203 0.11243 0.12286 0.13979 Eigenvalues --- 0.15125 0.15469 0.16483 0.23184 0.25582 Eigenvalues --- 0.25708 0.26216 0.26501 0.27063 0.27199 Eigenvalues --- 0.27799 0.28135 0.39326 0.39693 0.46995 Eigenvalues --- 0.49371 0.51386 0.52642 0.53436 0.53976 Eigenvalues --- 0.68331 Eigenvectors required to have negative eigenvalues: R18 R15 A31 D23 D20 1 0.75381 0.42424 -0.15749 0.14229 0.14228 D19 D22 A30 A29 A24 1 -0.14218 -0.14217 -0.12086 -0.12083 -0.10005 RFO step: Lambda0=8.889805880D-02 Lambda=-3.41750846D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.314 Iteration 1 RMS(Cart)= 0.04201139 RMS(Int)= 0.00422357 Iteration 2 RMS(Cart)= 0.00539311 RMS(Int)= 0.00117079 Iteration 3 RMS(Cart)= 0.00001051 RMS(Int)= 0.00117077 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00117077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67527 -0.00784 0.00000 -0.00453 -0.00453 2.67073 R2 2.66274 -0.00034 0.00000 0.00574 0.00572 2.66846 R3 2.77615 -0.00401 0.00000 -0.00623 -0.00606 2.77009 R4 2.66306 -0.00033 0.00000 0.00624 0.00620 2.66926 R5 2.76888 -0.00382 0.00000 -0.01789 -0.01799 2.75089 R6 2.63286 0.00048 0.00000 -0.00339 -0.00337 2.62949 R7 2.05963 0.00001 0.00000 0.00070 0.00070 2.06033 R8 2.64276 0.00101 0.00000 0.00259 0.00266 2.64541 R9 2.05701 0.00001 0.00000 -0.00012 -0.00012 2.05689 R10 2.63299 0.00047 0.00000 -0.00323 -0.00319 2.62980 R11 2.05694 0.00001 0.00000 -0.00021 -0.00021 2.05673 R12 2.05956 0.00000 0.00000 0.00060 0.00060 2.06016 R13 2.05074 0.00000 0.00000 -0.00099 -0.00099 2.04975 R14 2.05074 0.00000 0.00000 -0.00103 -0.00103 2.04971 R15 4.15740 -0.07268 0.00000 -0.02630 -0.02618 4.13121 R16 2.04436 0.00001 0.00000 -0.01177 -0.01177 2.03259 R17 2.04436 0.00001 0.00000 -0.01183 -0.01183 2.03252 R18 4.30643 -0.07466 0.00000 0.24143 0.24124 4.54767 R19 2.69106 -0.00005 0.00000 -0.00235 -0.00235 2.68871 R20 2.69106 -0.00004 0.00000 -0.00176 -0.00176 2.68931 A1 2.07600 0.00190 0.00000 -0.00221 -0.00221 2.07379 A2 2.16934 -0.00855 0.00000 0.01952 0.01926 2.18860 A3 2.03784 0.00665 0.00000 -0.01731 -0.01706 2.02079 A4 2.07575 0.00183 0.00000 -0.00214 -0.00203 2.07373 A5 2.16638 -0.00840 0.00000 0.01462 0.01407 2.18045 A6 2.04105 0.00657 0.00000 -0.01247 -0.01205 2.02900 A7 2.11808 -0.00164 0.00000 0.00394 0.00384 2.12192 A8 2.07818 0.00081 0.00000 -0.00441 -0.00436 2.07383 A9 2.08692 0.00083 0.00000 0.00047 0.00052 2.08744 A10 2.08924 -0.00021 0.00000 -0.00189 -0.00188 2.08737 A11 2.09621 0.00014 0.00000 0.00204 0.00204 2.09825 A12 2.09773 0.00007 0.00000 -0.00016 -0.00016 2.09757 A13 2.08931 -0.00022 0.00000 -0.00169 -0.00166 2.08765 A14 2.09776 0.00007 0.00000 -0.00018 -0.00019 2.09757 A15 2.09612 0.00014 0.00000 0.00187 0.00185 2.09797 A16 2.11798 -0.00166 0.00000 0.00399 0.00393 2.12191 A17 2.07939 0.00082 0.00000 -0.00260 -0.00257 2.07682 A18 2.08581 0.00084 0.00000 -0.00139 -0.00136 2.08445 A19 2.02062 -0.00003 0.00000 0.00800 0.00842 2.02904 A20 2.02062 -0.00003 0.00000 0.01082 0.01069 2.03131 A21 1.80793 0.00023 0.00000 0.02862 0.02869 1.83662 A22 1.96291 -0.00001 0.00000 0.03196 0.02993 1.99284 A23 1.80739 -0.00007 0.00000 -0.04433 -0.04541 1.76197 A24 1.80738 -0.00007 0.00000 -0.05337 -0.05262 1.75476 A25 2.03606 -0.00009 0.00000 0.03508 0.03046 2.06653 A26 2.03607 -0.00009 0.00000 0.03815 0.03257 2.06864 A27 1.77386 0.00059 0.00000 -0.03339 -0.03340 1.74046 A28 1.97871 0.00002 0.00000 0.05775 0.04998 2.02869 A29 1.79241 -0.00018 0.00000 -0.07237 -0.07123 1.72117 A30 1.79240 -0.00018 0.00000 -0.08378 -0.08318 1.70921 A31 1.50727 0.01613 0.00000 -0.02939 -0.03032 1.47695 A32 1.91800 -0.00364 0.00000 -0.00195 -0.00216 1.91585 A33 1.91800 -0.00364 0.00000 -0.00943 -0.00927 1.90873 A34 1.91629 -0.00366 0.00000 -0.00009 -0.00038 1.91591 A35 1.91628 -0.00366 0.00000 -0.00829 -0.00813 1.90816 A36 2.17313 0.00267 0.00000 0.02891 0.02886 2.20199 D1 0.00000 0.00000 0.00000 -0.00039 -0.00079 -0.00079 D2 -3.14159 0.00000 0.00000 0.00371 0.00287 -3.13872 D3 3.14159 0.00000 0.00000 -0.00442 -0.00487 3.13672 D4 0.00000 0.00000 0.00000 -0.00033 -0.00121 -0.00121 D5 0.00000 0.00000 0.00000 -0.00200 -0.00166 -0.00166 D6 3.14159 0.00000 0.00000 -0.00049 -0.00035 3.14124 D7 -3.14159 0.00000 0.00000 0.00173 0.00204 -3.13956 D8 0.00000 0.00000 0.00000 0.00324 0.00334 0.00334 D9 -1.96551 -0.00004 0.00000 -0.00787 -0.00819 -1.97370 D10 1.96534 0.00004 0.00000 -0.08099 -0.08166 1.88368 D11 -0.00008 0.00000 0.00000 -0.03965 -0.04110 -0.04117 D12 1.17608 -0.00004 0.00000 -0.01183 -0.01216 1.16392 D13 -1.17625 0.00004 0.00000 -0.08495 -0.08563 -1.26188 D14 3.14151 0.00000 0.00000 -0.04360 -0.04506 3.09645 D15 0.00000 0.00000 0.00000 0.00253 0.00272 0.00273 D16 -3.14159 0.00000 0.00000 0.00084 0.00083 -3.14076 D17 -3.14159 0.00000 0.00000 -0.00127 -0.00062 3.14097 D18 0.00000 0.00000 0.00000 -0.00296 -0.00251 -0.00251 D19 1.93322 0.00011 0.00000 -0.05399 -0.05569 1.87753 D20 -1.93306 -0.00011 0.00000 0.14313 0.14515 -1.78790 D21 0.00007 0.00000 0.00000 0.03840 0.03801 0.03809 D22 -1.20837 0.00011 0.00000 -0.04997 -0.05211 -1.26048 D23 1.20854 -0.00011 0.00000 0.14715 0.14873 1.35727 D24 -3.14151 0.00000 0.00000 0.04242 0.04159 -3.09993 D25 0.00000 0.00000 0.00000 -0.00228 -0.00219 -0.00220 D26 3.14159 0.00000 0.00000 -0.00229 -0.00236 3.13923 D27 3.14159 0.00000 0.00000 -0.00059 -0.00029 3.14130 D28 0.00000 0.00000 0.00000 -0.00060 -0.00046 -0.00046 D29 0.00000 0.00000 0.00000 -0.00014 -0.00029 -0.00029 D30 3.14159 0.00000 0.00000 -0.00006 -0.00016 3.14143 D31 -3.14159 0.00000 0.00000 -0.00013 -0.00012 3.14147 D32 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00001 D33 0.00000 0.00000 0.00000 0.00228 0.00222 0.00222 D34 -3.14159 0.00000 0.00000 0.00076 0.00091 -3.14068 D35 -3.14159 0.00000 0.00000 0.00221 0.00209 -3.13950 D36 0.00000 0.00000 0.00000 0.00069 0.00078 0.00078 D37 0.00009 0.00000 0.00000 0.04431 0.04387 0.04396 D38 -1.91536 -0.00171 0.00000 0.05516 0.05512 -1.86024 D39 1.91552 0.00171 0.00000 0.02427 0.02424 1.93976 D40 2.11588 0.00004 0.00000 0.04649 0.04536 2.16124 D41 0.20044 -0.00167 0.00000 0.05733 0.05660 0.25704 D42 -2.25187 0.00174 0.00000 0.02644 0.02573 -2.22615 D43 -2.11571 -0.00004 0.00000 0.04288 0.04300 -2.07270 D44 2.25204 -0.00174 0.00000 0.05372 0.05425 2.30629 D45 -0.20027 0.00167 0.00000 0.02283 0.02337 -0.17690 D46 -0.00009 0.00000 0.00000 -0.04421 -0.04368 -0.04377 D47 1.91707 0.00170 0.00000 -0.05686 -0.05671 1.86036 D48 -1.91724 -0.00170 0.00000 -0.02308 -0.02293 -1.94017 D49 -2.11300 -0.00006 0.00000 -0.04237 -0.04149 -2.15448 D50 -0.19584 0.00164 0.00000 -0.05502 -0.05452 -0.25036 D51 2.25304 -0.00176 0.00000 -0.02124 -0.02073 2.23230 D52 2.11282 0.00006 0.00000 -0.04698 -0.04708 2.06574 D53 -2.25320 0.00176 0.00000 -0.05963 -0.06011 -2.31332 D54 0.19567 -0.00164 0.00000 -0.02585 -0.02633 0.16934 Item Value Threshold Converged? Maximum Force 0.074656 0.000450 NO RMS Force 0.010248 0.000300 NO Maximum Displacement 0.143097 0.001800 NO RMS Displacement 0.044354 0.001200 NO Predicted change in Energy= 1.769874D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765328 -0.669147 -0.016297 2 6 0 0.805082 0.743585 -0.016476 3 6 0 2.061183 1.389336 0.003650 4 6 0 3.251045 0.668132 0.020264 5 6 0 3.211444 -0.731200 0.019768 6 6 0 1.982733 -1.384366 0.003017 7 6 0 -0.452910 -1.484305 -0.029882 8 6 0 -0.364362 1.610333 -0.031703 9 1 0 2.091946 2.479182 0.004311 10 1 0 4.206964 1.188511 0.033409 11 1 0 4.136329 -1.304770 0.032533 12 1 0 1.955369 -2.474213 0.003542 13 1 0 -0.649852 -2.067738 0.863065 14 1 0 -0.676624 -2.001349 -0.956761 15 1 0 -0.616718 2.144925 0.866875 16 1 0 -0.644098 2.079246 -0.958367 17 16 0 -2.103115 -0.051992 0.037406 18 8 0 -2.702321 -0.068426 1.327777 19 8 0 -2.791149 -0.066041 -1.208260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413291 0.000000 3 C 2.432486 1.412512 0.000000 4 C 2.822843 2.447402 1.391468 0.000000 5 C 2.447169 2.822566 2.412474 1.399892 0.000000 6 C 1.412087 2.432163 2.774811 2.412812 1.391631 7 C 1.465869 2.558558 3.818324 4.284248 3.741273 8 C 2.544103 1.455707 2.435848 3.736524 4.274554 9 H 3.416477 2.160729 1.090280 2.150271 3.400010 10 H 3.911295 3.431217 2.155364 1.088462 2.162530 11 H 3.430751 3.910929 3.400775 2.162457 1.088374 12 H 2.162141 3.417277 3.864997 3.399027 2.148507 13 H 2.175332 3.285416 4.476568 4.838625 4.172181 14 H 2.176800 3.257952 4.462591 4.848432 4.205230 15 H 3.257152 2.183020 2.913284 4.225785 4.862562 16 H 3.229185 2.184324 2.952964 4.256888 4.870375 17 S 2.934574 3.015536 4.406807 5.402398 5.357814 18 O 3.767226 3.842949 5.154547 6.139599 6.092847 19 O 3.799084 3.874109 5.208836 6.209379 6.162922 6 7 8 9 10 6 C 0.000000 7 C 2.437915 0.000000 8 C 3.805034 3.095905 0.000000 9 H 3.865092 4.710275 2.605695 0.000000 10 H 3.401151 5.372372 4.591209 2.477898 0.000000 11 H 2.155269 4.593174 5.362665 4.300999 2.494281 12 H 1.090190 2.604005 4.697436 4.955277 4.299549 13 H 2.852575 1.084682 3.796093 5.378606 5.905942 14 H 2.893790 1.084660 3.741322 5.353858 5.916509 15 H 4.467582 3.741967 1.075600 2.862273 4.987715 16 H 4.452091 3.687483 1.075564 2.927906 5.030888 17 S 4.297739 2.186144 2.406525 4.899640 6.430860 18 O 5.043454 2.984595 3.183155 5.588101 7.140974 19 O 5.098541 2.977819 3.175502 5.638537 7.217287 11 12 13 14 15 11 H 0.000000 12 H 2.474879 0.000000 13 H 4.917259 2.773298 0.000000 14 H 4.962705 2.841332 1.821233 0.000000 15 H 5.931945 5.356996 4.212794 4.529992 0.000000 16 H 5.940196 5.330711 4.529362 4.080725 1.826629 17 S 6.363972 4.726478 2.618571 2.612133 2.779180 18 O 7.069183 5.406985 2.902729 3.613690 3.075889 19 O 7.145906 5.458680 3.589196 2.877479 3.731314 16 17 18 19 16 H 0.000000 17 S 2.768117 0.000000 18 O 3.751697 1.422806 0.000000 19 O 3.045411 1.423120 2.537594 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.757108 -0.670289 -0.027520 2 6 0 0.820327 0.741584 -0.024680 3 6 0 2.086884 1.366328 0.002072 4 6 0 3.264519 0.625416 0.022272 5 6 0 3.201680 -0.773060 0.018785 6 6 0 1.962371 -1.405681 -0.004490 7 6 0 -0.474434 -1.465059 -0.047913 8 6 0 -0.334482 1.627677 -0.043114 9 1 0 2.135745 2.455509 0.005062 10 1 0 4.228886 1.129809 0.040519 11 1 0 4.116846 -1.361947 0.034311 12 1 0 1.916904 -2.494921 -0.006281 13 1 0 -0.684853 -2.046876 0.843013 14 1 0 -0.702745 -1.976508 -0.976772 15 1 0 -0.581757 2.164639 0.855464 16 1 0 -0.602430 2.102978 -0.970007 17 16 0 -2.100889 -0.005650 0.015272 18 8 0 -2.705791 -0.014635 1.303057 19 8 0 -2.783735 -0.005836 -1.233324 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3472503 0.5945664 0.5289569 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.7080376533 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic unfrozen transition state PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.001030 -0.001750 0.005042 Ang= -0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.155431148044E-01 A.U. after 17 cycles NFock= 16 Conv=0.68D-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 0.001925768 -0.002566789 -0.000065594 2 6 0.002711823 0.002075960 -0.000086725 3 6 0.000078545 0.000017327 0.000210027 4 6 -0.000086145 -0.000291376 -0.000004277 5 6 -0.000072262 0.000307380 0.000003373 6 6 0.000066657 -0.000001148 0.000197430 7 6 -0.059467951 0.050121297 0.002313210 8 6 -0.059498573 -0.055269117 0.002265748 9 1 -0.000000331 -0.000036860 -0.000000053 10 1 0.000022767 -0.000014085 -0.000011396 11 1 0.000027892 0.000013493 -0.000015832 12 1 -0.000028144 0.000042718 -0.000011779 13 1 0.002217423 -0.002466760 -0.000507880 14 1 0.002075383 -0.002199994 0.000132358 15 1 0.001789268 0.002618309 -0.000011032 16 1 0.001525775 0.002255049 -0.000333932 17 16 0.109756238 0.005591253 -0.004235360 18 8 -0.001499614 -0.000107344 -0.000296182 19 8 -0.001544519 -0.000089313 0.000457895 ------------------------------------------------------------------- Cartesian Forces: Max 0.109756238 RMS 0.020864927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069069287 RMS 0.009394614 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01360 -0.00074 0.00457 0.01121 0.01136 Eigenvalues --- 0.01215 0.01235 0.01401 0.01863 0.02306 Eigenvalues --- 0.02467 0.02694 0.02767 0.02954 0.03361 Eigenvalues --- 0.03525 0.03613 0.04115 0.05042 0.05634 Eigenvalues --- 0.05718 0.06142 0.06301 0.07138 0.08870 Eigenvalues --- 0.10912 0.11203 0.11243 0.12250 0.13963 Eigenvalues --- 0.15125 0.15468 0.16482 0.23179 0.25582 Eigenvalues --- 0.25708 0.26215 0.26501 0.27060 0.27193 Eigenvalues --- 0.27797 0.28135 0.39319 0.39661 0.46982 Eigenvalues --- 0.49371 0.51385 0.52635 0.53434 0.53976 Eigenvalues --- 0.68329 Eigenvectors required to have negative eigenvalues: R18 R15 D23 D20 A31 1 -0.77614 -0.38335 -0.17870 -0.17654 0.15545 D19 A30 D22 A29 D13 1 0.12667 0.12616 0.12450 0.11467 0.09325 RFO step: Lambda0=8.019267726D-02 Lambda=-3.17316030D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.331 Iteration 1 RMS(Cart)= 0.04840351 RMS(Int)= 0.00500560 Iteration 2 RMS(Cart)= 0.00662552 RMS(Int)= 0.00111461 Iteration 3 RMS(Cart)= 0.00001539 RMS(Int)= 0.00111457 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67073 -0.00517 0.00000 -0.00199 -0.00182 2.66891 R2 2.66846 -0.00052 0.00000 0.00438 0.00435 2.67281 R3 2.77009 -0.00226 0.00000 -0.00211 -0.00181 2.76828 R4 2.66926 -0.00047 0.00000 0.00469 0.00465 2.67391 R5 2.75089 -0.00138 0.00000 -0.01557 -0.01559 2.73530 R6 2.62949 0.00045 0.00000 -0.00261 -0.00258 2.62691 R7 2.06033 -0.00004 0.00000 0.00055 0.00055 2.06088 R8 2.64541 0.00070 0.00000 0.00185 0.00191 2.64732 R9 2.05689 0.00001 0.00000 -0.00006 -0.00006 2.05683 R10 2.62980 0.00046 0.00000 -0.00242 -0.00238 2.62742 R11 2.05673 0.00002 0.00000 -0.00010 -0.00010 2.05663 R12 2.06016 -0.00004 0.00000 0.00048 0.00048 2.06064 R13 2.04975 0.00051 0.00000 0.00241 0.00241 2.05216 R14 2.04971 0.00051 0.00000 0.00203 0.00203 2.05174 R15 4.13121 -0.06580 0.00000 -0.07266 -0.07255 4.05866 R16 2.03259 0.00087 0.00000 -0.00921 -0.00921 2.02338 R17 2.03252 0.00087 0.00000 -0.00961 -0.00961 2.02291 R18 4.54767 -0.06907 0.00000 0.25164 0.25126 4.79894 R19 2.68871 0.00036 0.00000 -0.00152 -0.00152 2.68720 R20 2.68931 0.00035 0.00000 -0.00067 -0.00067 2.68864 A1 2.07379 0.00152 0.00000 -0.00265 -0.00268 2.07111 A2 2.18860 -0.00780 0.00000 0.01642 0.01627 2.20487 A3 2.02079 0.00628 0.00000 -0.01379 -0.01363 2.00716 A4 2.07373 0.00148 0.00000 -0.00115 -0.00106 2.07267 A5 2.18045 -0.00771 0.00000 0.00904 0.00855 2.18900 A6 2.02900 0.00623 0.00000 -0.00791 -0.00752 2.02148 A7 2.12192 -0.00155 0.00000 0.00289 0.00280 2.12471 A8 2.07383 0.00077 0.00000 -0.00349 -0.00345 2.07038 A9 2.08744 0.00077 0.00000 0.00060 0.00064 2.08808 A10 2.08737 0.00005 0.00000 -0.00151 -0.00149 2.08588 A11 2.09825 0.00000 0.00000 0.00158 0.00157 2.09982 A12 2.09757 -0.00005 0.00000 -0.00007 -0.00008 2.09749 A13 2.08765 0.00005 0.00000 -0.00105 -0.00101 2.08664 A14 2.09757 -0.00005 0.00000 -0.00022 -0.00024 2.09732 A15 2.09797 0.00000 0.00000 0.00127 0.00125 2.09922 A16 2.12191 -0.00155 0.00000 0.00346 0.00342 2.12533 A17 2.07682 0.00074 0.00000 -0.00182 -0.00180 2.07503 A18 2.08445 0.00081 0.00000 -0.00164 -0.00162 2.08283 A19 2.02904 -0.00107 0.00000 -0.00315 -0.00256 2.02648 A20 2.03131 -0.00073 0.00000 0.00315 0.00326 2.03458 A21 1.83662 -0.00014 0.00000 0.03662 0.03639 1.87301 A22 1.99284 -0.00078 0.00000 0.01503 0.01433 2.00718 A23 1.76197 0.00216 0.00000 -0.02439 -0.02548 1.73650 A24 1.75476 0.00177 0.00000 -0.03508 -0.03398 1.72078 A25 2.06653 -0.00076 0.00000 0.02509 0.02074 2.08726 A26 2.06864 -0.00039 0.00000 0.03146 0.02552 2.09416 A27 1.74046 0.00046 0.00000 -0.03873 -0.03899 1.70147 A28 2.02869 -0.00055 0.00000 0.03391 0.02704 2.05574 A29 1.72117 0.00167 0.00000 -0.05780 -0.05628 1.66489 A30 1.70921 0.00121 0.00000 -0.08113 -0.08063 1.62859 A31 1.47695 0.01518 0.00000 -0.02740 -0.02867 1.44829 A32 1.91585 -0.00281 0.00000 0.00043 0.00039 1.91624 A33 1.90873 -0.00303 0.00000 -0.01153 -0.01118 1.89755 A34 1.91591 -0.00273 0.00000 0.00704 0.00687 1.92278 A35 1.90816 -0.00301 0.00000 -0.00795 -0.00772 1.90044 A36 2.20199 0.00126 0.00000 0.02122 0.02106 2.22305 D1 -0.00079 0.00000 0.00000 -0.00185 -0.00240 -0.00319 D2 -3.13872 0.00011 0.00000 0.00478 0.00370 -3.13502 D3 3.13672 -0.00009 0.00000 -0.00880 -0.00953 3.12718 D4 -0.00121 0.00002 0.00000 -0.00218 -0.00344 -0.00465 D5 -0.00166 -0.00005 0.00000 -0.00248 -0.00203 -0.00369 D6 3.14124 -0.00003 0.00000 -0.00023 -0.00008 3.14116 D7 -3.13956 0.00007 0.00000 0.00375 0.00425 -3.13531 D8 0.00334 0.00009 0.00000 0.00599 0.00620 0.00954 D9 -1.97370 -0.00185 0.00000 -0.04284 -0.04333 -2.01703 D10 1.88368 0.00189 0.00000 -0.06884 -0.06937 1.81431 D11 -0.04117 0.00017 0.00000 -0.05084 -0.05261 -0.09378 D12 1.16392 -0.00195 0.00000 -0.04958 -0.05022 1.11370 D13 -1.26188 0.00179 0.00000 -0.07558 -0.07626 -1.33815 D14 3.09645 0.00007 0.00000 -0.05759 -0.05950 3.03695 D15 0.00273 0.00005 0.00000 0.00499 0.00529 0.00802 D16 -3.14076 0.00004 0.00000 0.00172 0.00174 -3.13902 D17 3.14097 -0.00008 0.00000 -0.00103 -0.00019 3.14078 D18 -0.00251 -0.00009 0.00000 -0.00430 -0.00375 -0.00627 D19 1.87753 0.00182 0.00000 -0.03922 -0.04037 1.83716 D20 -1.78790 -0.00179 0.00000 0.15385 0.15523 -1.63267 D21 0.03809 -0.00020 0.00000 0.04450 0.04363 0.08171 D22 -1.26048 0.00193 0.00000 -0.03276 -0.03444 -1.29492 D23 1.35727 -0.00167 0.00000 0.16031 0.16116 1.51843 D24 -3.09993 -0.00008 0.00000 0.05096 0.04956 -3.05037 D25 -0.00220 -0.00005 0.00000 -0.00376 -0.00368 -0.00587 D26 3.13923 -0.00003 0.00000 -0.00417 -0.00428 3.13495 D27 3.14130 -0.00004 0.00000 -0.00046 -0.00008 3.14122 D28 -0.00046 -0.00002 0.00000 -0.00087 -0.00068 -0.00114 D29 -0.00029 0.00000 0.00000 -0.00063 -0.00084 -0.00113 D30 3.14143 0.00002 0.00000 -0.00054 -0.00065 3.14079 D31 3.14147 -0.00002 0.00000 -0.00023 -0.00024 3.14123 D32 0.00001 0.00000 0.00000 -0.00013 -0.00004 -0.00003 D33 0.00222 0.00005 0.00000 0.00376 0.00371 0.00593 D34 -3.14068 0.00003 0.00000 0.00151 0.00175 -3.13894 D35 -3.13950 0.00003 0.00000 0.00367 0.00351 -3.13599 D36 0.00078 0.00001 0.00000 0.00141 0.00155 0.00233 D37 0.04396 0.00034 0.00000 0.05213 0.05170 0.09566 D38 -1.86024 -0.00196 0.00000 0.05417 0.05423 -1.80601 D39 1.93976 0.00224 0.00000 0.03419 0.03416 1.97392 D40 2.16124 0.00005 0.00000 0.05236 0.05150 2.21273 D41 0.25704 -0.00226 0.00000 0.05440 0.05402 0.31107 D42 -2.22615 0.00194 0.00000 0.03442 0.03395 -2.19220 D43 -2.07270 0.00044 0.00000 0.04977 0.04954 -2.02316 D44 2.30629 -0.00187 0.00000 0.05180 0.05207 2.35836 D45 -0.17690 0.00233 0.00000 0.03183 0.03200 -0.14490 D46 -0.04377 -0.00033 0.00000 -0.05168 -0.05115 -0.09492 D47 1.86036 0.00189 0.00000 -0.06058 -0.06062 1.79974 D48 -1.94017 -0.00220 0.00000 -0.03003 -0.02990 -1.97006 D49 -2.15448 -0.00014 0.00000 -0.05048 -0.04953 -2.20401 D50 -0.25036 0.00208 0.00000 -0.05937 -0.05899 -0.30935 D51 2.23230 -0.00201 0.00000 -0.02883 -0.02827 2.20403 D52 2.06574 -0.00027 0.00000 -0.05189 -0.05173 2.01402 D53 -2.31332 0.00195 0.00000 -0.06078 -0.06119 -2.37451 D54 0.16934 -0.00214 0.00000 -0.03024 -0.03047 0.13887 Item Value Threshold Converged? Maximum Force 0.069069 0.000450 NO RMS Force 0.009395 0.000300 NO Maximum Displacement 0.156795 0.001800 NO RMS Displacement 0.051417 0.001200 NO Predicted change in Energy= 1.475812D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759156 -0.637355 -0.037935 2 6 0 0.821601 0.773588 -0.039245 3 6 0 2.090047 1.398856 0.007941 4 6 0 3.267833 0.661446 0.045734 5 6 0 3.206125 -0.738097 0.044348 6 6 0 1.968204 -1.369969 0.006579 7 6 0 -0.457877 -1.452230 -0.065627 8 6 0 -0.319229 1.663775 -0.073984 9 1 0 2.135680 2.488470 0.009294 10 1 0 4.231486 1.166584 0.075472 11 1 0 4.121582 -1.325938 0.072971 12 1 0 1.924244 -2.459523 0.008150 13 1 0 -0.642085 -2.066041 0.811076 14 1 0 -0.708492 -1.918841 -1.013408 15 1 0 -0.611081 2.184178 0.815091 16 1 0 -0.679082 2.035987 -1.010943 17 16 0 -2.128728 -0.111021 0.083520 18 8 0 -2.662487 -0.151398 1.400929 19 8 0 -2.850622 -0.142767 -1.142090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412325 0.000000 3 C 2.433008 1.414970 0.000000 4 C 2.826189 2.450276 1.390102 0.000000 5 C 2.450423 2.824559 2.411125 1.400903 0.000000 6 C 1.414391 2.431386 2.771505 2.411890 1.390372 7 C 1.464909 2.567494 3.824398 4.284967 3.734567 8 C 2.541538 1.447457 2.425181 3.726394 4.267448 9 H 3.415821 2.161013 1.090570 2.149678 3.399679 10 H 3.914605 3.434373 2.155057 1.088428 2.163364 11 H 3.434000 3.912861 3.399392 2.163174 1.088319 12 H 2.163296 3.416296 3.861940 3.398101 2.146587 13 H 2.173808 3.305891 4.484984 4.828291 4.142466 14 H 2.178932 3.246437 4.458934 4.857039 4.223414 15 H 3.250577 2.184543 2.926485 4.237523 4.868757 16 H 3.187794 2.188583 3.018631 4.310924 4.889173 17 S 2.937968 3.082539 4.481462 5.451698 5.371724 18 O 3.743544 3.881825 5.189439 6.137260 6.051870 19 O 3.807135 3.942233 5.301829 6.284360 6.200503 6 7 8 9 10 6 C 0.000000 7 C 2.428549 0.000000 8 C 3.800322 3.119099 0.000000 9 H 3.862073 4.718185 2.591068 0.000000 10 H 3.400190 5.372916 4.580234 2.478742 0.000000 11 H 2.154851 4.583297 5.355444 4.300880 2.494945 12 H 1.090441 2.587389 4.694838 4.952509 4.298436 13 H 2.818748 1.085958 3.846959 5.394665 5.894292 14 H 2.916562 1.085736 3.724135 5.344121 5.925276 15 H 4.465240 3.744676 1.070725 2.878646 5.003298 16 H 4.432156 3.620802 1.070480 3.027955 5.103904 17 S 4.286692 2.147750 2.539487 4.994802 6.487269 18 O 4.987226 2.950128 3.310752 5.650483 7.142883 19 O 5.103582 2.932353 3.288221 5.754330 7.304322 11 12 13 14 15 11 H 0.000000 12 H 2.473361 0.000000 13 H 4.876995 2.717639 0.000000 14 H 4.986118 2.875276 1.831616 0.000000 15 H 5.938835 5.351914 4.250334 4.493068 0.000000 16 H 5.960183 5.293908 4.488625 3.954938 1.833298 17 S 6.367301 4.684840 2.561552 2.547260 2.847172 18 O 7.011891 5.320279 2.845313 3.573650 3.163287 19 O 7.175507 5.430447 3.520153 2.785627 3.776344 16 17 18 19 16 H 0.000000 17 S 2.812288 0.000000 18 O 3.812567 1.422004 0.000000 19 O 3.078921 1.422765 2.549983 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.740846 -0.639406 -0.064733 2 6 0 0.855505 0.768210 -0.053149 3 6 0 2.145732 1.345557 0.011075 4 6 0 3.294995 0.564656 0.053177 5 6 0 3.181518 -0.831572 0.039005 6 6 0 1.921461 -1.416730 -0.015583 7 6 0 -0.505212 -1.408294 -0.110651 8 6 0 -0.251200 1.700379 -0.090527 9 1 0 2.231668 2.432677 0.022360 10 1 0 4.276368 1.033418 0.096122 11 1 0 4.074269 -1.453199 0.070849 12 1 0 1.837171 -2.503877 -0.023929 13 1 0 -0.720298 -2.022180 0.758939 14 1 0 -0.763969 -1.857316 -1.064719 15 1 0 -0.531968 2.223777 0.800358 16 1 0 -0.588155 2.093536 -1.027445 17 16 0 -2.126586 -0.007303 0.034944 18 8 0 -2.673896 -0.038895 1.347021 19 8 0 -2.837550 -0.001955 -1.197437 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3315353 0.5884529 0.5242896 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1948476702 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic unfrozen transition state PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.003545 -0.001996 0.006215 Ang= -0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.298905597963E-01 A.U. after 19 cycles NFock= 18 Conv=0.42D-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 0.002924756 -0.004547275 -0.000336445 2 6 0.004745017 0.003270766 -0.000288162 3 6 0.000302243 -0.000014899 0.000679604 4 6 -0.000243195 -0.000350067 -0.000017219 5 6 -0.000199361 0.000405297 0.000015355 6 6 0.000218366 0.000035955 0.000602507 7 6 -0.058985152 0.045992290 0.005001462 8 6 -0.057196894 -0.053780034 0.004741468 9 1 0.000019458 -0.000064629 0.000002563 10 1 0.000020003 -0.000005653 -0.000034764 11 1 0.000031159 0.000003170 -0.000050091 12 1 -0.000025451 0.000071237 -0.000038948 13 1 0.003990819 -0.004375447 -0.001157262 14 1 0.003654613 -0.003601648 -0.000179106 15 1 0.003075948 0.004912279 0.000289153 16 1 0.002087102 0.003542127 -0.001457447 17 16 0.100627041 0.009177780 -0.008295071 18 8 -0.002437536 -0.000381175 -0.000209007 19 8 -0.002608934 -0.000290074 0.000731411 ------------------------------------------------------------------- Cartesian Forces: Max 0.100627041 RMS 0.019769590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061644336 RMS 0.008368705 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02279 0.00009 0.00457 0.01115 0.01169 Eigenvalues --- 0.01215 0.01241 0.01400 0.01862 0.02306 Eigenvalues --- 0.02463 0.02694 0.02767 0.02954 0.03353 Eigenvalues --- 0.03550 0.03617 0.04102 0.05025 0.05531 Eigenvalues --- 0.05700 0.06125 0.06291 0.07185 0.08867 Eigenvalues --- 0.10912 0.11202 0.11241 0.12161 0.13916 Eigenvalues --- 0.15124 0.15467 0.16480 0.23162 0.25582 Eigenvalues --- 0.25707 0.26214 0.26500 0.27051 0.27180 Eigenvalues --- 0.27794 0.28135 0.39296 0.39588 0.46945 Eigenvalues --- 0.49371 0.51382 0.52619 0.53432 0.53975 Eigenvalues --- 0.68321 Eigenvectors required to have negative eigenvalues: R18 R15 D23 D20 A31 1 0.78398 0.35394 0.21087 0.20629 -0.15544 A30 D19 D13 A29 D22 1 -0.13263 -0.10031 -0.09972 -0.09807 -0.09572 RFO step: Lambda0=6.664276255D-02 Lambda=-3.15389468D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.358 Iteration 1 RMS(Cart)= 0.04553803 RMS(Int)= 0.00537340 Iteration 2 RMS(Cart)= 0.00733995 RMS(Int)= 0.00092601 Iteration 3 RMS(Cart)= 0.00001824 RMS(Int)= 0.00092594 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66891 -0.00317 0.00000 0.00002 0.00029 2.66920 R2 2.67281 -0.00049 0.00000 0.00441 0.00441 2.67722 R3 2.76828 -0.00134 0.00000 -0.00020 0.00017 2.76844 R4 2.67391 -0.00035 0.00000 0.00440 0.00437 2.67827 R5 2.73530 0.00057 0.00000 -0.01279 -0.01279 2.72251 R6 2.62691 0.00026 0.00000 -0.00292 -0.00291 2.62400 R7 2.06088 -0.00006 0.00000 0.00040 0.00040 2.06128 R8 2.64732 0.00055 0.00000 0.00196 0.00200 2.64932 R9 2.05683 0.00001 0.00000 -0.00004 -0.00004 2.05679 R10 2.62742 0.00031 0.00000 -0.00268 -0.00266 2.62477 R11 2.05663 0.00002 0.00000 0.00002 0.00002 2.05664 R12 2.06064 -0.00007 0.00000 0.00040 0.00040 2.06104 R13 2.05216 0.00086 0.00000 0.00502 0.00502 2.05718 R14 2.05174 0.00086 0.00000 0.00413 0.00413 2.05587 R15 4.05866 -0.05760 0.00000 -0.08958 -0.08946 3.96920 R16 2.02338 0.00179 0.00000 -0.00464 -0.00464 2.01874 R17 2.02291 0.00181 0.00000 -0.00537 -0.00537 2.01755 R18 4.79894 -0.06164 0.00000 0.25681 0.25634 5.05528 R19 2.68720 0.00073 0.00000 -0.00067 -0.00067 2.68653 R20 2.68864 0.00070 0.00000 0.00032 0.00032 2.68896 A1 2.07111 0.00116 0.00000 -0.00375 -0.00383 2.06727 A2 2.20487 -0.00687 0.00000 0.01494 0.01503 2.21990 A3 2.00716 0.00571 0.00000 -0.01127 -0.01131 1.99585 A4 2.07267 0.00115 0.00000 -0.00017 -0.00011 2.07256 A5 2.18900 -0.00686 0.00000 0.00523 0.00491 2.19391 A6 2.02148 0.00571 0.00000 -0.00513 -0.00489 2.01659 A7 2.12471 -0.00139 0.00000 0.00216 0.00211 2.12682 A8 2.07038 0.00072 0.00000 -0.00290 -0.00287 2.06751 A9 2.08808 0.00067 0.00000 0.00071 0.00073 2.08881 A10 2.08588 0.00022 0.00000 -0.00131 -0.00129 2.08459 A11 2.09982 -0.00009 0.00000 0.00159 0.00158 2.10140 A12 2.09749 -0.00012 0.00000 -0.00028 -0.00029 2.09720 A13 2.08664 0.00023 0.00000 -0.00050 -0.00046 2.08618 A14 2.09732 -0.00013 0.00000 -0.00061 -0.00063 2.09669 A15 2.09922 -0.00009 0.00000 0.00111 0.00109 2.10032 A16 2.12533 -0.00137 0.00000 0.00351 0.00350 2.12883 A17 2.07503 0.00065 0.00000 -0.00176 -0.00176 2.07326 A18 2.08283 0.00071 0.00000 -0.00175 -0.00175 2.08107 A19 2.02648 -0.00198 0.00000 -0.01370 -0.01357 2.01291 A20 2.03458 -0.00128 0.00000 -0.00309 -0.00324 2.03134 A21 1.87301 -0.00031 0.00000 0.04149 0.04136 1.91437 A22 2.00718 -0.00117 0.00000 0.00338 0.00321 2.01038 A23 1.73650 0.00391 0.00000 -0.00621 -0.00696 1.72953 A24 1.72078 0.00314 0.00000 -0.01595 -0.01500 1.70578 A25 2.08726 -0.00103 0.00000 0.01489 0.01161 2.09887 A26 2.09416 -0.00017 0.00000 0.02573 0.02003 2.11419 A27 1.70147 0.00037 0.00000 -0.03961 -0.03984 1.66162 A28 2.05574 -0.00053 0.00000 0.01035 0.00510 2.06084 A29 1.66489 0.00309 0.00000 -0.03827 -0.03698 1.62791 A30 1.62859 0.00192 0.00000 -0.08052 -0.07997 1.54862 A31 1.44829 0.01363 0.00000 -0.02965 -0.03080 1.41749 A32 1.91624 -0.00211 0.00000 0.00163 0.00171 1.91795 A33 1.89755 -0.00247 0.00000 -0.01295 -0.01256 1.88499 A34 1.92278 -0.00173 0.00000 0.01716 0.01703 1.93981 A35 1.90044 -0.00239 0.00000 -0.00697 -0.00694 1.89349 A36 2.22305 0.00015 0.00000 0.01356 0.01331 2.23636 D1 -0.00319 0.00001 0.00000 -0.00334 -0.00381 -0.00700 D2 -3.13502 0.00024 0.00000 0.00545 0.00451 -3.13051 D3 3.12718 -0.00018 0.00000 -0.01211 -0.01281 3.11438 D4 -0.00465 0.00006 0.00000 -0.00332 -0.00448 -0.00912 D5 -0.00369 -0.00012 0.00000 -0.00267 -0.00229 -0.00598 D6 3.14116 -0.00005 0.00000 0.00040 0.00054 -3.14148 D7 -3.13531 0.00012 0.00000 0.00496 0.00541 -3.12990 D8 0.00954 0.00019 0.00000 0.00804 0.00824 0.01778 D9 -2.01703 -0.00336 0.00000 -0.05998 -0.06028 -2.07731 D10 1.81431 0.00322 0.00000 -0.04280 -0.04324 1.77107 D11 -0.09378 0.00022 0.00000 -0.04819 -0.04972 -0.14350 D12 1.11370 -0.00356 0.00000 -0.06844 -0.06893 1.04477 D13 -1.33815 0.00302 0.00000 -0.05126 -0.05188 -1.39003 D14 3.03695 0.00002 0.00000 -0.05665 -0.05836 2.97858 D15 0.00802 0.00010 0.00000 0.00728 0.00755 0.01557 D16 -3.13902 0.00008 0.00000 0.00261 0.00263 -3.13639 D17 3.14078 -0.00018 0.00000 -0.00062 0.00010 3.14088 D18 -0.00627 -0.00020 0.00000 -0.00529 -0.00481 -0.01108 D19 1.83716 0.00329 0.00000 -0.02965 -0.03019 1.80697 D20 -1.63267 -0.00276 0.00000 0.14845 0.14926 -1.48341 D21 0.08171 -0.00032 0.00000 0.03558 0.03469 0.11640 D22 -1.29492 0.00354 0.00000 -0.02111 -0.02212 -1.31704 D23 1.51843 -0.00251 0.00000 0.15699 0.15734 1.67576 D24 -3.05037 -0.00007 0.00000 0.04412 0.04276 -3.00762 D25 -0.00587 -0.00011 0.00000 -0.00508 -0.00500 -0.01087 D26 3.13495 -0.00007 0.00000 -0.00591 -0.00601 3.12894 D27 3.14122 -0.00008 0.00000 -0.00035 -0.00002 3.14121 D28 -0.00114 -0.00004 0.00000 -0.00119 -0.00103 -0.00217 D29 -0.00113 0.00001 0.00000 -0.00107 -0.00125 -0.00238 D30 3.14079 0.00003 0.00000 -0.00118 -0.00127 3.13952 D31 3.14123 -0.00004 0.00000 -0.00023 -0.00024 3.14099 D32 -0.00003 -0.00001 0.00000 -0.00034 -0.00026 -0.00030 D33 0.00593 0.00011 0.00000 0.00496 0.00492 0.01085 D34 -3.13894 0.00004 0.00000 0.00187 0.00208 -3.13686 D35 -3.13599 0.00009 0.00000 0.00507 0.00493 -3.13106 D36 0.00233 0.00002 0.00000 0.00198 0.00209 0.00442 D37 0.09566 0.00078 0.00000 0.04442 0.04414 0.13980 D38 -1.80601 -0.00200 0.00000 0.03623 0.03634 -1.76966 D39 1.97392 0.00263 0.00000 0.02795 0.02797 2.00189 D40 2.21273 0.00027 0.00000 0.04222 0.04176 2.25449 D41 0.31107 -0.00252 0.00000 0.03402 0.03396 0.34502 D42 -2.19220 0.00211 0.00000 0.02575 0.02559 -2.16661 D43 -2.02316 0.00088 0.00000 0.03991 0.03952 -1.98364 D44 2.35836 -0.00190 0.00000 0.03172 0.03172 2.39008 D45 -0.14490 0.00273 0.00000 0.02344 0.02335 -0.12155 D46 -0.09492 -0.00072 0.00000 -0.04332 -0.04293 -0.13785 D47 1.79974 0.00175 0.00000 -0.05195 -0.05229 1.74745 D48 -1.97006 -0.00252 0.00000 -0.02029 -0.02037 -1.99043 D49 -2.20401 -0.00039 0.00000 -0.04312 -0.04214 -2.24615 D50 -0.30935 0.00209 0.00000 -0.05175 -0.05150 -0.36085 D51 2.20403 -0.00218 0.00000 -0.02009 -0.01958 2.18445 D52 2.01402 -0.00048 0.00000 -0.03798 -0.03739 1.97663 D53 -2.37451 0.00199 0.00000 -0.04661 -0.04675 -2.42126 D54 0.13887 -0.00228 0.00000 -0.01495 -0.01483 0.12404 Item Value Threshold Converged? Maximum Force 0.061644 0.000450 NO RMS Force 0.008369 0.000300 NO Maximum Displacement 0.182620 0.001800 NO RMS Displacement 0.049502 0.001200 NO Predicted change in Energy= 1.212981D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749671 -0.602669 -0.058609 2 6 0 0.838429 0.807013 -0.062684 3 6 0 2.119111 1.409612 0.010900 4 6 0 3.282537 0.653786 0.068095 5 6 0 3.195950 -0.745498 0.066351 6 6 0 1.948691 -1.354134 0.010368 7 6 0 -0.470070 -1.413289 -0.095290 8 6 0 -0.275305 1.719390 -0.115108 9 1 0 2.181868 2.498587 0.012401 10 1 0 4.254567 1.141474 0.112273 11 1 0 4.100685 -1.348909 0.108901 12 1 0 1.886672 -2.443019 0.013763 13 1 0 -0.622660 -2.064321 0.763754 14 1 0 -0.733567 -1.847084 -1.057558 15 1 0 -0.592871 2.232355 0.766492 16 1 0 -0.713861 2.002188 -1.046531 17 16 0 -2.150766 -0.173009 0.125387 18 8 0 -2.635387 -0.248036 1.459778 19 8 0 -2.897419 -0.224732 -1.084811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412479 0.000000 3 C 2.435051 1.417282 0.000000 4 C 2.830220 2.452396 1.388562 0.000000 5 C 2.453629 2.825747 2.409804 1.401961 0.000000 6 C 1.416724 2.430756 2.768995 2.411270 1.388966 7 C 1.464997 2.577396 3.831958 4.287371 3.729849 8 C 2.538843 1.440688 2.417658 3.718510 4.261245 9 H 3.416727 2.161456 1.090783 2.148922 3.399318 10 H 3.918613 3.436928 2.154610 1.088408 2.164126 11 H 3.437184 3.914046 3.397893 2.163751 1.088329 12 H 2.164463 3.415753 3.859637 3.397292 2.144424 13 H 2.167026 3.326010 4.489132 4.808598 4.099689 14 H 2.178638 3.241169 4.459310 4.863182 4.232938 15 H 3.243543 2.183518 2.933031 4.242455 4.869596 16 H 3.146934 2.192259 3.081402 4.362542 4.906618 17 S 2.937855 3.151365 4.555178 5.496149 5.377602 18 O 3.726912 3.936802 5.239493 6.145884 6.016111 19 O 3.807517 4.008216 5.388621 6.347664 6.222983 6 7 8 9 10 6 C 0.000000 7 C 2.421789 0.000000 8 C 3.795846 3.138790 0.000000 9 H 3.859771 4.727277 2.580912 0.000000 10 H 3.399339 5.375135 4.572245 2.479478 0.000000 11 H 2.154255 4.575766 5.349199 4.300511 2.495135 12 H 1.090655 2.574193 4.692164 4.950416 4.297118 13 H 2.771967 1.088615 3.899939 5.408331 5.872724 14 H 2.928818 1.087920 3.717251 5.341295 5.931396 15 H 4.460287 3.748128 1.068270 2.887683 5.011554 16 H 4.412608 3.553839 1.067640 3.122979 5.173870 17 S 4.267766 2.100412 2.675138 5.091357 6.538832 18 O 4.933356 2.909407 3.452683 5.731037 7.156673 19 O 5.095070 2.878167 3.405204 5.866813 7.379053 11 12 13 14 15 11 H 0.000000 12 H 2.471433 0.000000 13 H 4.821892 2.646252 0.000000 14 H 4.997879 2.892839 1.837572 0.000000 15 H 5.940315 5.345452 4.296780 4.470882 0.000000 16 H 5.978689 5.258028 4.452184 3.849339 1.831575 17 S 6.361105 4.633175 2.513897 2.492055 2.936636 18 O 6.957834 5.230480 2.799001 3.537069 3.287075 19 O 7.187641 5.386575 3.460608 2.704630 3.843897 16 17 18 19 16 H 0.000000 17 S 2.858246 0.000000 18 O 3.877803 1.421649 0.000000 19 O 3.119065 1.422935 2.558152 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.722924 -0.604455 -0.101591 2 6 0 0.895161 0.797234 -0.075114 3 6 0 2.208138 1.320870 0.027763 4 6 0 3.323764 0.496083 0.084401 5 6 0 3.154393 -0.895241 0.052353 6 6 0 1.874168 -1.427247 -0.032617 7 6 0 -0.542086 -1.340072 -0.171115 8 6 0 -0.161651 1.775207 -0.123069 9 1 0 2.335327 2.403924 0.052787 10 1 0 4.322269 0.924013 0.151448 11 1 0 4.021056 -1.552211 0.094144 12 1 0 1.747651 -2.510353 -0.052736 13 1 0 -0.745277 -1.997936 0.672100 14 1 0 -0.817058 -1.738034 -1.145582 15 1 0 -0.460813 2.288415 0.764804 16 1 0 -0.569305 2.102232 -1.054051 17 16 0 -2.149267 -0.006539 0.053368 18 8 0 -2.656511 -0.079279 1.379452 19 8 0 -2.880294 0.010567 -1.167309 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3139848 0.5827405 0.5198104 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7121787984 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic unfrozen transition state PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.006610 -0.001424 0.006820 Ang= -1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.418072375802E-01 A.U. after 19 cycles NFock= 18 Conv=0.46D-08 -V/T= 1.0012 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 0.003387780 -0.005395487 -0.000871026 2 6 0.005426714 0.003934707 -0.000572568 3 6 0.000665373 -0.000048671 0.001322095 4 6 -0.000418833 -0.000105307 -0.000035855 5 6 -0.000342995 0.000221338 0.000029235 6 6 0.000412720 0.000021527 0.001091238 7 6 -0.054998967 0.040228017 0.006999579 8 6 -0.052838610 -0.050538189 0.006588437 9 1 0.000014608 -0.000067939 0.000005824 10 1 0.000023629 0.000003233 -0.000057459 11 1 0.000031835 -0.000008816 -0.000084781 12 1 -0.000002926 0.000076445 -0.000061275 13 1 0.004835653 -0.005539866 -0.001952646 14 1 0.004496820 -0.004101048 -0.000578734 15 1 0.004313853 0.006747508 0.000316133 16 1 0.002270072 0.003726629 -0.002521601 17 16 0.088913395 0.011816552 -0.010537170 18 8 -0.002849006 -0.000608654 0.000049186 19 8 -0.003341116 -0.000361977 0.000871388 ------------------------------------------------------------------- Cartesian Forces: Max 0.088913395 RMS 0.018032061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053524383 RMS 0.007263972 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02969 0.00037 0.00455 0.01112 0.01207 Eigenvalues --- 0.01218 0.01346 0.01401 0.01860 0.02305 Eigenvalues --- 0.02455 0.02692 0.02767 0.02953 0.03338 Eigenvalues --- 0.03558 0.03634 0.04081 0.04990 0.05399 Eigenvalues --- 0.05681 0.06095 0.06286 0.07240 0.08862 Eigenvalues --- 0.10912 0.11201 0.11239 0.12044 0.13851 Eigenvalues --- 0.15123 0.15466 0.16476 0.23131 0.25582 Eigenvalues --- 0.25705 0.26213 0.26499 0.27040 0.27170 Eigenvalues --- 0.27792 0.28135 0.39255 0.39519 0.46894 Eigenvalues --- 0.49371 0.51376 0.52602 0.53430 0.53974 Eigenvalues --- 0.68308 Eigenvectors required to have negative eigenvalues: R18 R15 D23 D20 A31 1 0.78084 0.35485 0.22761 0.22217 -0.15796 A30 D13 D10 D50 D47 1 -0.13849 -0.09998 -0.09461 -0.08957 -0.08512 RFO step: Lambda0=5.380552818D-02 Lambda=-2.85201406D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.414 Iteration 1 RMS(Cart)= 0.05546217 RMS(Int)= 0.00533997 Iteration 2 RMS(Cart)= 0.00723182 RMS(Int)= 0.00087042 Iteration 3 RMS(Cart)= 0.00001829 RMS(Int)= 0.00087035 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66920 -0.00188 0.00000 0.00036 0.00064 2.66984 R2 2.67722 -0.00032 0.00000 0.00597 0.00594 2.68316 R3 2.76844 -0.00078 0.00000 -0.00037 0.00007 2.76852 R4 2.67827 -0.00007 0.00000 0.00608 0.00603 2.68430 R5 2.72251 0.00145 0.00000 -0.01088 -0.01089 2.71162 R6 2.62400 0.00002 0.00000 -0.00468 -0.00464 2.61936 R7 2.06128 -0.00007 0.00000 0.00031 0.00031 2.06160 R8 2.64932 0.00061 0.00000 0.00378 0.00386 2.65319 R9 2.05679 0.00002 0.00000 0.00000 0.00000 2.05679 R10 2.62477 0.00012 0.00000 -0.00422 -0.00417 2.62059 R11 2.05664 0.00003 0.00000 0.00012 0.00012 2.05676 R12 2.06104 -0.00008 0.00000 0.00038 0.00038 2.06142 R13 2.05718 0.00109 0.00000 0.00695 0.00695 2.06414 R14 2.05587 0.00106 0.00000 0.00549 0.00549 2.06136 R15 3.96920 -0.04876 0.00000 -0.08310 -0.08285 3.88636 R16 2.01874 0.00222 0.00000 0.00062 0.00062 2.01936 R17 2.01755 0.00225 0.00000 -0.00011 -0.00011 2.01743 R18 5.05528 -0.05352 0.00000 0.25662 0.25603 5.31130 R19 2.68653 0.00105 0.00000 0.00028 0.00028 2.68681 R20 2.68896 0.00103 0.00000 0.00184 0.00184 2.69080 A1 2.06727 0.00094 0.00000 -0.00440 -0.00446 2.06282 A2 2.21990 -0.00598 0.00000 0.01273 0.01261 2.23251 A3 1.99585 0.00504 0.00000 -0.00852 -0.00842 1.98743 A4 2.07256 0.00082 0.00000 0.00039 0.00048 2.07304 A5 2.19391 -0.00576 0.00000 0.00269 0.00203 2.19594 A6 2.01659 0.00494 0.00000 -0.00326 -0.00275 2.01385 A7 2.12682 -0.00118 0.00000 0.00160 0.00148 2.12830 A8 2.06751 0.00061 0.00000 -0.00302 -0.00297 2.06454 A9 2.08881 0.00057 0.00000 0.00136 0.00140 2.09021 A10 2.08459 0.00030 0.00000 -0.00112 -0.00109 2.08350 A11 2.10140 -0.00014 0.00000 0.00220 0.00219 2.10358 A12 2.09720 -0.00016 0.00000 -0.00108 -0.00110 2.09610 A13 2.08618 0.00031 0.00000 -0.00005 -0.00001 2.08617 A14 2.09669 -0.00016 0.00000 -0.00149 -0.00152 2.09518 A15 2.10032 -0.00015 0.00000 0.00155 0.00152 2.10184 A16 2.12883 -0.00119 0.00000 0.00342 0.00337 2.13220 A17 2.07326 0.00059 0.00000 -0.00213 -0.00211 2.07115 A18 2.08107 0.00061 0.00000 -0.00132 -0.00129 2.07978 A19 2.01291 -0.00249 0.00000 -0.02165 -0.02186 1.99105 A20 2.03134 -0.00170 0.00000 -0.00797 -0.00858 2.02275 A21 1.91437 -0.00043 0.00000 0.04342 0.04290 1.95727 A22 2.01038 -0.00146 0.00000 -0.00456 -0.00495 2.00544 A23 1.72953 0.00484 0.00000 0.00759 0.00685 1.73639 A24 1.70578 0.00394 0.00000 -0.00184 -0.00045 1.70533 A25 2.09887 -0.00102 0.00000 0.00658 0.00520 2.10408 A26 2.11419 0.00015 0.00000 0.02080 0.01511 2.12930 A27 1.66162 0.00040 0.00000 -0.03780 -0.03827 1.62336 A28 2.06084 -0.00011 0.00000 -0.00816 -0.01104 2.04980 A29 1.62791 0.00420 0.00000 -0.00484 -0.00347 1.62444 A30 1.54862 0.00219 0.00000 -0.08899 -0.08856 1.46006 A31 1.41749 0.01166 0.00000 -0.03585 -0.03716 1.38033 A32 1.91795 -0.00156 0.00000 0.00401 0.00422 1.92217 A33 1.88499 -0.00185 0.00000 -0.01472 -0.01419 1.87080 A34 1.93981 -0.00086 0.00000 0.03256 0.03234 1.97215 A35 1.89349 -0.00185 0.00000 -0.01030 -0.01036 1.88313 A36 2.23636 -0.00066 0.00000 0.00611 0.00566 2.24202 D1 -0.00700 0.00003 0.00000 -0.00493 -0.00556 -0.01257 D2 -3.13051 0.00035 0.00000 0.00796 0.00670 -3.12381 D3 3.11438 -0.00021 0.00000 -0.01784 -0.01881 3.09557 D4 -0.00912 0.00011 0.00000 -0.00495 -0.00655 -0.01567 D5 -0.00598 -0.00018 0.00000 -0.00412 -0.00362 -0.00960 D6 -3.14148 -0.00007 0.00000 0.00071 0.00087 -3.14061 D7 -3.12990 0.00015 0.00000 0.00694 0.00757 -3.12233 D8 0.01778 0.00026 0.00000 0.01176 0.01206 0.02984 D9 -2.07731 -0.00425 0.00000 -0.09279 -0.09292 -2.17023 D10 1.77107 0.00377 0.00000 -0.04595 -0.04672 1.72435 D11 -0.14350 0.00008 0.00000 -0.06766 -0.06963 -0.21313 D12 1.04477 -0.00452 0.00000 -0.10522 -0.10566 0.93912 D13 -1.39003 0.00350 0.00000 -0.05839 -0.05946 -1.44948 D14 2.97858 -0.00019 0.00000 -0.08009 -0.08236 2.89622 D15 0.01557 0.00014 0.00000 0.01097 0.01133 0.02690 D16 -3.13639 0.00010 0.00000 0.00382 0.00386 -3.13253 D17 3.14088 -0.00026 0.00000 -0.00058 0.00038 3.14125 D18 -0.01108 -0.00029 0.00000 -0.00773 -0.00710 -0.01818 D19 1.80697 0.00467 0.00000 0.01806 0.01785 1.82482 D20 -1.48341 -0.00314 0.00000 0.17038 0.17086 -1.31255 D21 0.11640 -0.00031 0.00000 0.04527 0.04408 0.16048 D22 -1.31704 0.00502 0.00000 0.03055 0.02971 -1.28733 D23 1.67576 -0.00280 0.00000 0.18287 0.18273 1.85849 D24 -3.00762 0.00003 0.00000 0.05777 0.05595 -2.95167 D25 -0.01087 -0.00016 0.00000 -0.00773 -0.00763 -0.01850 D26 3.12894 -0.00010 0.00000 -0.00905 -0.00918 3.11976 D27 3.14121 -0.00012 0.00000 -0.00046 -0.00002 3.14119 D28 -0.00217 -0.00007 0.00000 -0.00179 -0.00157 -0.00374 D29 -0.00238 0.00002 0.00000 -0.00152 -0.00176 -0.00414 D30 3.13952 0.00004 0.00000 -0.00187 -0.00199 3.13753 D31 3.14099 -0.00004 0.00000 -0.00020 -0.00022 3.14077 D32 -0.00030 -0.00002 0.00000 -0.00055 -0.00045 -0.00074 D33 0.01085 0.00016 0.00000 0.00748 0.00743 0.01828 D34 -3.13686 0.00005 0.00000 0.00263 0.00292 -3.13394 D35 -3.13106 0.00014 0.00000 0.00783 0.00766 -3.12339 D36 0.00442 0.00003 0.00000 0.00298 0.00315 0.00757 D37 0.13980 0.00114 0.00000 0.05923 0.05896 0.19876 D38 -1.76966 -0.00185 0.00000 0.03654 0.03677 -1.73289 D39 2.00189 0.00272 0.00000 0.03882 0.03891 2.04080 D40 2.25449 0.00062 0.00000 0.05606 0.05561 2.31009 D41 0.34502 -0.00236 0.00000 0.03336 0.03342 0.37845 D42 -2.16661 0.00221 0.00000 0.03565 0.03555 -2.13105 D43 -1.98364 0.00123 0.00000 0.05264 0.05196 -1.93168 D44 2.39008 -0.00175 0.00000 0.02994 0.02978 2.41986 D45 -0.12155 0.00282 0.00000 0.03223 0.03191 -0.08964 D46 -0.13785 -0.00102 0.00000 -0.05691 -0.05645 -0.19430 D47 1.74745 0.00149 0.00000 -0.06659 -0.06735 1.68010 D48 -1.99043 -0.00273 0.00000 -0.03115 -0.03149 -2.02192 D49 -2.24615 -0.00062 0.00000 -0.05832 -0.05718 -2.30333 D50 -0.36085 0.00189 0.00000 -0.06799 -0.06808 -0.42893 D51 2.18445 -0.00233 0.00000 -0.03255 -0.03222 2.15223 D52 1.97663 -0.00066 0.00000 -0.04540 -0.04380 1.93283 D53 -2.42126 0.00186 0.00000 -0.05508 -0.05470 -2.47596 D54 0.12404 -0.00236 0.00000 -0.01964 -0.01884 0.10520 Item Value Threshold Converged? Maximum Force 0.053524 0.000450 NO RMS Force 0.007264 0.000300 NO Maximum Displacement 0.211527 0.001800 NO RMS Displacement 0.059084 0.001200 NO Predicted change in Energy= 9.492537D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738697 -0.567987 -0.086668 2 6 0 0.854847 0.840023 -0.094952 3 6 0 2.146749 1.420232 0.014981 4 6 0 3.293616 0.646229 0.098072 5 6 0 3.181623 -0.753302 0.096076 6 6 0 1.926909 -1.338449 0.016121 7 6 0 -0.486048 -1.370533 -0.134103 8 6 0 -0.233584 1.771969 -0.171148 9 1 0 2.226461 2.508264 0.016408 10 1 0 4.273741 1.115261 0.161262 11 1 0 4.075278 -1.371575 0.157050 12 1 0 1.846340 -2.426307 0.022297 13 1 0 -0.587929 -2.077434 0.692347 14 1 0 -0.758607 -1.766360 -1.113355 15 1 0 -0.549551 2.310285 0.696193 16 1 0 -0.759709 1.954086 -1.082057 17 16 0 -2.170424 -0.233815 0.182507 18 8 0 -2.599368 -0.359972 1.532172 19 8 0 -2.952766 -0.300909 -1.005329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412817 0.000000 3 C 2.438433 1.420471 0.000000 4 C 2.834795 2.454059 1.386105 0.000000 5 C 2.456752 2.826493 2.408690 1.404006 0.000000 6 C 1.419868 2.430513 2.767426 2.411130 1.386758 7 C 1.465036 2.585747 3.839559 4.290349 3.726362 8 C 2.535323 1.434925 2.413368 3.712264 4.255824 9 H 3.418682 2.162581 1.090949 2.147711 3.399484 10 H 3.923179 3.439512 2.153719 1.088407 2.165294 11 H 3.440630 3.914825 3.396115 2.164719 1.088393 12 H 2.166126 3.415511 3.858259 3.397179 2.141815 13 H 2.155279 3.348581 4.491208 4.778900 4.039603 14 H 2.175340 3.230110 4.457421 4.869153 4.244341 15 H 3.249139 2.181723 2.919979 4.230457 4.864912 16 H 3.097881 2.195974 3.152140 4.419574 4.924636 17 S 2.940596 3.222169 4.626220 5.535100 5.377894 18 O 3.715722 4.002389 5.291183 6.147873 5.969669 19 O 3.813419 4.077797 5.477994 6.413412 6.248879 6 7 8 9 10 6 C 0.000000 7 C 2.417842 0.000000 8 C 3.791767 3.152845 0.000000 9 H 3.858359 4.735549 2.574709 0.000000 10 H 3.398438 5.377919 4.567028 2.480483 0.000000 11 H 2.153242 4.570610 5.343770 4.300123 2.494746 12 H 1.090855 2.564987 4.689246 4.949194 4.295846 13 H 2.706989 1.092295 3.960945 5.422759 5.840478 14 H 2.944626 1.090826 3.699078 5.334736 5.937417 15 H 4.461907 3.773837 1.068598 2.864882 4.997838 16 H 4.389156 3.467938 1.067580 3.229698 5.252151 17 S 4.246885 2.056572 2.810621 5.184514 6.583899 18 O 4.872680 2.874688 3.611566 5.814890 7.162077 19 O 5.092257 2.826274 3.519466 5.979950 7.455796 11 12 13 14 15 11 H 0.000000 12 H 2.469572 0.000000 13 H 4.746607 2.548793 0.000000 14 H 5.013605 2.917360 1.840234 0.000000 15 H 5.935977 5.350677 4.387889 4.465110 0.000000 16 H 5.997708 5.215259 4.408080 3.720577 1.825710 17 S 6.348539 4.578982 2.482571 2.453809 3.059992 18 O 6.889500 5.129697 2.775044 3.516411 3.468556 19 O 7.203531 5.348341 3.410367 2.640748 3.935601 16 17 18 19 16 H 0.000000 17 S 2.894157 0.000000 18 O 3.946315 1.421797 0.000000 19 O 3.146489 1.423909 2.562673 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.706641 -0.566253 -0.152986 2 6 0 0.937918 0.826494 -0.099920 3 6 0 2.270409 1.292892 0.057179 4 6 0 3.347991 0.423923 0.127877 5 6 0 3.121769 -0.960309 0.064973 6 6 0 1.825295 -1.435915 -0.061730 7 6 0 -0.578469 -1.262130 -0.255826 8 6 0 -0.068642 1.847621 -0.156047 9 1 0 2.438955 2.369644 0.105827 10 1 0 4.361700 0.807306 0.228086 11 1 0 3.960274 -1.652364 0.115655 12 1 0 1.655750 -2.512731 -0.102791 13 1 0 -0.755340 -1.991072 0.538195 14 1 0 -0.861826 -1.594057 -1.255544 15 1 0 -0.357665 2.374658 0.727468 16 1 0 -0.558742 2.109392 -1.067642 17 16 0 -2.170345 -0.003706 0.078526 18 8 0 -2.636560 -0.148506 1.413884 19 8 0 -2.930322 0.042330 -1.124733 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2915475 0.5770186 0.5153302 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.1905499061 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic unfrozen transition state PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.011692 -0.001697 0.006943 Ang= -1.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.511519779805E-01 A.U. after 19 cycles NFock= 18 Conv=0.77D-08 -V/T= 1.0015 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 0.002616356 -0.005925970 -0.001734555 2 6 0.003382349 0.005598816 -0.001117647 3 6 0.001847734 -0.000046693 0.002458974 4 6 -0.000885977 0.000871191 -0.000094945 5 6 -0.000816157 -0.000577376 0.000030760 6 6 0.001197803 -0.000094205 0.001948269 7 6 -0.046533696 0.032890728 0.008665660 8 6 -0.046274804 -0.046287955 0.008681511 9 1 -0.000008202 -0.000061867 0.000010240 10 1 0.000034724 0.000003964 -0.000087945 11 1 0.000039213 -0.000015204 -0.000139189 12 1 0.000033920 0.000071668 -0.000086327 13 1 0.004592262 -0.005924017 -0.003038543 14 1 0.004102110 -0.003405163 -0.000839242 15 1 0.006024136 0.008267395 -0.000719494 16 1 0.002112707 0.002630675 -0.002917023 17 16 0.074902714 0.012974116 -0.012422791 18 8 -0.002700536 -0.000743537 0.000358655 19 8 -0.003666655 -0.000226565 0.001043631 ------------------------------------------------------------------- Cartesian Forces: Max 0.074902714 RMS 0.015651418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044913286 RMS 0.006085450 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03265 -0.00052 0.00452 0.01091 0.01195 Eigenvalues --- 0.01217 0.01396 0.01542 0.01858 0.02305 Eigenvalues --- 0.02443 0.02691 0.02767 0.02953 0.03317 Eigenvalues --- 0.03547 0.03653 0.04051 0.04936 0.05272 Eigenvalues --- 0.05661 0.06052 0.06270 0.07245 0.08853 Eigenvalues --- 0.10912 0.11198 0.11234 0.11911 0.13739 Eigenvalues --- 0.15120 0.15464 0.16466 0.23086 0.25581 Eigenvalues --- 0.25702 0.26211 0.26497 0.27034 0.27163 Eigenvalues --- 0.27792 0.28135 0.39168 0.39421 0.46818 Eigenvalues --- 0.49371 0.51371 0.52577 0.53426 0.53972 Eigenvalues --- 0.68288 Eigenvectors required to have negative eigenvalues: R18 R15 D23 D20 A31 1 0.76212 0.36633 0.24410 0.23877 -0.15850 A30 D13 D10 D50 D47 1 -0.14635 -0.11332 -0.10725 -0.09528 -0.09294 RFO step: Lambda0=4.094091241D-02 Lambda=-2.74188725D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.07351598 RMS(Int)= 0.00548197 Iteration 2 RMS(Cart)= 0.00563857 RMS(Int)= 0.00109069 Iteration 3 RMS(Cart)= 0.00004571 RMS(Int)= 0.00108977 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00108977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66984 -0.00048 0.00000 -0.00010 0.00006 2.66990 R2 2.68316 0.00028 0.00000 0.01159 0.01150 2.69466 R3 2.76852 -0.00094 0.00000 -0.00647 -0.00590 2.76262 R4 2.68430 0.00082 0.00000 0.01374 0.01363 2.69793 R5 2.71162 0.00001 0.00000 -0.01660 -0.01671 2.69490 R6 2.61936 -0.00063 0.00000 -0.01097 -0.01087 2.60849 R7 2.06160 -0.00006 0.00000 0.00025 0.00025 2.06185 R8 2.65319 0.00118 0.00000 0.01023 0.01044 2.66362 R9 2.05679 0.00003 0.00000 0.00015 0.00015 2.05694 R10 2.62059 -0.00038 0.00000 -0.00966 -0.00957 2.61103 R11 2.05676 0.00003 0.00000 0.00023 0.00023 2.05700 R12 2.06142 -0.00007 0.00000 0.00039 0.00039 2.06181 R13 2.06414 0.00111 0.00000 0.00781 0.00781 2.07195 R14 2.06136 0.00096 0.00000 0.00516 0.00516 2.06653 R15 3.88636 -0.03948 0.00000 -0.05373 -0.05317 3.83319 R16 2.01936 0.00180 0.00000 0.00480 0.00480 2.02416 R17 2.01743 0.00190 0.00000 0.00453 0.00453 2.02196 R18 5.31130 -0.04491 0.00000 0.24104 0.24025 5.55156 R19 2.68681 0.00122 0.00000 0.00133 0.00133 2.68814 R20 2.69080 0.00115 0.00000 0.00373 0.00373 2.69452 A1 2.06282 0.00072 0.00000 -0.00418 -0.00414 2.05867 A2 2.23251 -0.00512 0.00000 0.00739 0.00662 2.23913 A3 1.98743 0.00439 0.00000 -0.00372 -0.00316 1.98427 A4 2.07304 0.00038 0.00000 -0.00091 -0.00070 2.07234 A5 2.19594 -0.00430 0.00000 0.00232 0.00072 2.19666 A6 2.01385 0.00391 0.00000 -0.00186 -0.00057 2.01327 A7 2.12830 -0.00094 0.00000 0.00158 0.00126 2.12956 A8 2.06454 0.00047 0.00000 -0.00533 -0.00519 2.05935 A9 2.09021 0.00048 0.00000 0.00359 0.00370 2.09392 A10 2.08350 0.00043 0.00000 -0.00050 -0.00043 2.08307 A11 2.10358 -0.00020 0.00000 0.00434 0.00430 2.10788 A12 2.09610 -0.00022 0.00000 -0.00384 -0.00388 2.09222 A13 2.08617 0.00043 0.00000 0.00049 0.00055 2.08672 A14 2.09518 -0.00022 0.00000 -0.00402 -0.00406 2.09112 A15 2.10184 -0.00021 0.00000 0.00354 0.00350 2.10534 A16 2.13220 -0.00102 0.00000 0.00311 0.00290 2.13510 A17 2.07115 0.00053 0.00000 -0.00395 -0.00386 2.06729 A18 2.07978 0.00049 0.00000 0.00077 0.00087 2.08065 A19 1.99105 -0.00246 0.00000 -0.02163 -0.02151 1.96955 A20 2.02275 -0.00160 0.00000 -0.00303 -0.00350 2.01926 A21 1.95727 -0.00068 0.00000 0.03901 0.03752 1.99478 A22 2.00544 -0.00176 0.00000 -0.01052 -0.01093 1.99451 A23 1.73639 0.00491 0.00000 0.01062 0.00983 1.74621 A24 1.70533 0.00383 0.00000 -0.00276 -0.00089 1.70444 A25 2.10408 -0.00102 0.00000 0.00066 0.00119 2.10527 A26 2.12930 0.00054 0.00000 0.01715 0.01068 2.13998 A27 1.62336 0.00047 0.00000 -0.03428 -0.03500 1.58836 A28 2.04980 0.00050 0.00000 -0.01820 -0.01737 2.03243 A29 1.62444 0.00533 0.00000 0.05228 0.05371 1.67814 A30 1.46006 0.00194 0.00000 -0.11098 -0.11046 1.34961 A31 1.38033 0.00937 0.00000 -0.04456 -0.04628 1.33405 A32 1.92217 -0.00109 0.00000 0.00865 0.00925 1.93142 A33 1.87080 -0.00121 0.00000 -0.01732 -0.01685 1.85395 A34 1.97215 -0.00008 0.00000 0.05347 0.05310 2.02525 A35 1.88313 -0.00150 0.00000 -0.02121 -0.02132 1.86181 A36 2.24202 -0.00113 0.00000 -0.00054 -0.00117 2.24085 D1 -0.01257 0.00007 0.00000 -0.00589 -0.00673 -0.01929 D2 -3.12381 0.00046 0.00000 0.01283 0.01116 -3.11265 D3 3.09557 -0.00023 0.00000 -0.02611 -0.02741 3.06816 D4 -0.01567 0.00016 0.00000 -0.00739 -0.00952 -0.02519 D5 -0.00960 -0.00027 0.00000 -0.00758 -0.00694 -0.01654 D6 -3.14061 -0.00009 0.00000 0.00041 0.00059 -3.14002 D7 -3.12233 0.00016 0.00000 0.00965 0.01059 -3.11174 D8 0.02984 0.00034 0.00000 0.01764 0.01812 0.04796 D9 -2.17023 -0.00444 0.00000 -0.12533 -0.12552 -2.29575 D10 1.72435 0.00319 0.00000 -0.07913 -0.08008 1.64427 D11 -0.21313 -0.00023 0.00000 -0.10011 -0.10256 -0.31569 D12 0.93912 -0.00479 0.00000 -0.14484 -0.14549 0.79362 D13 -1.44948 0.00285 0.00000 -0.09864 -0.10005 -1.54954 D14 2.89622 -0.00057 0.00000 -0.11962 -0.12253 2.77369 D15 0.02690 0.00017 0.00000 0.01580 0.01631 0.04321 D16 -3.13253 0.00012 0.00000 0.00515 0.00524 -3.12729 D17 3.14125 -0.00032 0.00000 -0.00093 0.00029 3.14154 D18 -0.01818 -0.00037 0.00000 -0.01157 -0.01078 -0.02895 D19 1.82482 0.00620 0.00000 0.10355 0.10329 1.92810 D20 -1.31255 -0.00276 0.00000 0.21536 0.21564 -1.09691 D21 0.16048 -0.00019 0.00000 0.06300 0.06149 0.22197 D22 -1.28733 0.00663 0.00000 0.12170 0.12064 -1.16669 D23 1.85849 -0.00233 0.00000 0.23350 0.23299 2.09148 D24 -2.95167 0.00024 0.00000 0.08115 0.07885 -2.87282 D25 -0.01850 -0.00022 0.00000 -0.01193 -0.01183 -0.03033 D26 3.11976 -0.00015 0.00000 -0.01372 -0.01391 3.10585 D27 3.14119 -0.00017 0.00000 -0.00104 -0.00046 3.14072 D28 -0.00374 -0.00009 0.00000 -0.00283 -0.00254 -0.00628 D29 -0.00414 0.00003 0.00000 -0.00182 -0.00214 -0.00629 D30 3.13753 0.00004 0.00000 -0.00270 -0.00284 3.13470 D31 3.14077 -0.00004 0.00000 -0.00005 -0.00010 3.14067 D32 -0.00074 -0.00004 0.00000 -0.00094 -0.00079 -0.00154 D33 0.01828 0.00022 0.00000 0.01168 0.01165 0.02993 D34 -3.13394 0.00004 0.00000 0.00362 0.00404 -3.12990 D35 -3.12339 0.00021 0.00000 0.01257 0.01235 -3.11104 D36 0.00757 0.00004 0.00000 0.00451 0.00474 0.01231 D37 0.19876 0.00154 0.00000 0.08477 0.08437 0.28313 D38 -1.73289 -0.00144 0.00000 0.04250 0.04283 -1.69006 D39 2.04080 0.00260 0.00000 0.05249 0.05260 2.09340 D40 2.31009 0.00119 0.00000 0.08280 0.08207 2.39216 D41 0.37845 -0.00179 0.00000 0.04053 0.04052 0.41897 D42 -2.13105 0.00225 0.00000 0.05052 0.05030 -2.08075 D43 -1.93168 0.00151 0.00000 0.07365 0.07278 -1.85889 D44 2.41986 -0.00147 0.00000 0.03138 0.03124 2.45110 D45 -0.08964 0.00257 0.00000 0.04138 0.04102 -0.04862 D46 -0.19430 -0.00138 0.00000 -0.08031 -0.07965 -0.27395 D47 1.68010 0.00104 0.00000 -0.09171 -0.09309 1.58701 D48 -2.02192 -0.00293 0.00000 -0.05181 -0.05260 -2.07452 D49 -2.30333 -0.00090 0.00000 -0.08263 -0.08162 -2.38495 D50 -0.42893 0.00152 0.00000 -0.09404 -0.09505 -0.52398 D51 2.15223 -0.00245 0.00000 -0.05413 -0.05456 2.09767 D52 1.93283 -0.00090 0.00000 -0.05889 -0.05536 1.87747 D53 -2.47596 0.00152 0.00000 -0.07029 -0.06880 -2.54475 D54 0.10520 -0.00244 0.00000 -0.03039 -0.02830 0.07690 Item Value Threshold Converged? Maximum Force 0.044913 0.000450 NO RMS Force 0.006085 0.000300 NO Maximum Displacement 0.244633 0.001800 NO RMS Displacement 0.076893 0.001200 NO Predicted change in Energy= 5.191763D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728564 -0.538538 -0.127629 2 6 0 0.867968 0.867356 -0.140977 3 6 0 2.170116 1.429578 0.022101 4 6 0 3.297505 0.642093 0.141437 5 6 0 3.163564 -0.761056 0.139113 6 6 0 1.907680 -1.325733 0.025190 7 6 0 -0.500454 -1.327672 -0.190668 8 6 0 -0.195421 1.811295 -0.250027 9 1 0 2.261987 2.516786 0.023532 10 1 0 4.284349 1.092399 0.231785 11 1 0 4.048216 -1.389275 0.226290 12 1 0 1.809498 -2.412325 0.035096 13 1 0 -0.544109 -2.109625 0.576667 14 1 0 -0.800026 -1.659771 -1.188585 15 1 0 -0.463684 2.429579 0.582495 16 1 0 -0.828068 1.870343 -1.110911 17 16 0 -2.182722 -0.290032 0.265215 18 8 0 -2.541878 -0.489426 1.627111 19 8 0 -3.016809 -0.356273 -0.889363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412851 0.000000 3 C 2.444171 1.427682 0.000000 4 C 2.840026 2.456247 1.380355 0.000000 5 C 2.459653 2.828416 2.408217 1.409529 0.000000 6 C 1.425954 2.432745 2.767783 2.411942 1.381696 7 C 1.461913 2.587121 3.844430 4.291242 3.722209 8 C 2.527932 1.426082 2.411540 3.704161 4.248670 9 H 3.421876 2.165865 1.091083 2.144918 3.401536 10 H 3.928453 3.444016 2.151194 1.088484 2.167957 11 H 3.445156 3.916789 3.393359 2.167307 1.088516 12 H 2.169327 3.416692 3.858813 3.399257 2.137991 13 H 2.141038 3.372149 4.494499 4.745458 3.969500 14 H 2.172413 3.204069 4.453266 4.884393 4.275572 15 H 3.276499 2.176523 2.872446 4.187622 4.851151 16 H 3.031938 2.196200 3.235290 4.483004 4.941654 17 S 2.948163 3.288047 4.686509 5.560312 5.368477 18 O 3.711780 4.073579 5.334934 6.130739 5.902541 19 O 3.826391 4.141116 5.560955 6.475325 6.278425 6 7 8 9 10 6 C 0.000000 7 C 2.417789 0.000000 8 C 3.786782 3.154311 0.000000 9 H 3.858819 4.738862 2.571265 0.000000 10 H 3.396851 5.378619 4.562597 2.482377 0.000000 11 H 2.150900 4.568155 5.336570 4.299888 2.492889 12 H 1.091064 2.561898 4.684011 4.949850 4.294958 13 H 2.632467 1.096431 4.022265 5.439100 5.803956 14 H 2.986051 1.093559 3.646195 5.318719 5.953382 15 H 4.476195 3.836153 1.071137 2.783761 4.945185 16 H 4.357745 3.343871 1.069976 3.354592 5.342737 17 S 4.226308 2.028436 2.937757 5.262326 6.613262 18 O 4.802512 2.859089 3.784551 5.889473 7.144682 19 O 5.101651 2.786365 3.614876 6.078941 7.527451 11 12 13 14 15 11 H 0.000000 12 H 2.468814 0.000000 13 H 4.661664 2.434007 0.000000 14 H 5.057715 2.978816 1.839559 0.000000 15 H 5.921804 5.376899 4.539920 4.469076 0.000000 16 H 6.015925 5.158617 4.332285 3.531079 1.820205 17 S 6.327277 4.527130 2.468395 2.429315 3.232962 18 O 6.797158 5.016625 2.778409 3.511681 3.732386 19 O 7.226779 5.326839 3.367155 2.588971 4.055340 16 17 18 19 16 H 0.000000 17 S 2.897590 0.000000 18 O 4.000302 1.422502 0.000000 19 O 3.130093 1.425881 2.564357 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.693635 -0.525674 -0.228164 2 6 0 0.978108 0.854731 -0.129639 3 6 0 2.325750 1.262693 0.106378 4 6 0 3.361357 0.353945 0.190492 5 6 0 3.083086 -1.023148 0.076684 6 6 0 1.779658 -1.442084 -0.109462 7 6 0 -0.607888 -1.173809 -0.380312 8 6 0 0.021995 1.911103 -0.189937 9 1 0 2.529534 2.330996 0.193917 10 1 0 4.386217 0.689614 0.338097 11 1 0 3.894854 -1.745954 0.135448 12 1 0 1.569311 -2.509955 -0.185798 13 1 0 -0.756005 -2.001712 0.323107 14 1 0 -0.909109 -1.397251 -1.407547 15 1 0 -0.206553 2.490567 0.681454 16 1 0 -0.574131 2.100486 -1.058048 17 16 0 -2.187091 -0.001250 0.115448 18 8 0 -2.607030 -0.262422 1.449222 19 8 0 -2.987329 0.107007 -1.059727 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2601266 0.5722749 0.5117877 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6792627786 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic unfrozen transition state PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 -0.019447 -0.002189 0.006497 Ang= -2.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.559822830002E-01 A.U. after 20 cycles NFock= 19 Conv=0.30D-08 -V/T= 1.0016 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 -0.001151052 -0.008503592 -0.003207518 2 6 -0.002650038 0.010437878 -0.002430453 3 6 0.004769419 0.000119244 0.004497008 4 6 -0.001814233 0.003382799 -0.000270212 5 6 -0.001943016 -0.002654444 -0.000012226 6 6 0.003195463 -0.000482789 0.003655217 7 6 -0.031609316 0.024326780 0.009206002 8 6 -0.035311816 -0.041451896 0.011088383 9 1 -0.000030827 -0.000044304 0.000020652 10 1 0.000062768 -0.000019003 -0.000112536 11 1 0.000085308 -0.000007008 -0.000219794 12 1 0.000023093 0.000054547 -0.000113460 13 1 0.003531406 -0.005699174 -0.004449552 14 1 0.002447569 -0.001374755 -0.000854522 15 1 0.007925344 0.009645694 -0.003561463 16 1 0.001111401 0.000406260 -0.002039017 17 16 0.056672095 0.012740178 -0.013042597 18 8 -0.001860316 -0.000917081 0.000543302 19 8 -0.003453253 0.000040666 0.001302787 ------------------------------------------------------------------- Cartesian Forces: Max 0.056672095 RMS 0.012475916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034950057 RMS 0.004795557 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03588 -0.00179 0.00450 0.01061 0.01185 Eigenvalues --- 0.01216 0.01394 0.01739 0.01866 0.02304 Eigenvalues --- 0.02439 0.02689 0.02767 0.02953 0.03289 Eigenvalues --- 0.03529 0.03678 0.04010 0.04864 0.05178 Eigenvalues --- 0.05633 0.05999 0.06244 0.07219 0.08841 Eigenvalues --- 0.10912 0.11193 0.11225 0.11756 0.13516 Eigenvalues --- 0.15115 0.15461 0.16444 0.23037 0.25580 Eigenvalues --- 0.25699 0.26207 0.26495 0.27027 0.27152 Eigenvalues --- 0.27791 0.28135 0.38972 0.39252 0.46700 Eigenvalues --- 0.49371 0.51369 0.52533 0.53417 0.53967 Eigenvalues --- 0.68252 Eigenvectors required to have negative eigenvalues: R18 R15 D23 D20 A31 1 -0.72861 -0.38084 -0.26088 -0.25642 0.15581 A30 D13 D10 D50 D47 1 0.15547 0.13469 0.12760 0.10218 0.10102 RFO step: Lambda0=2.444895112D-02 Lambda=-2.87229595D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.09594796 RMS(Int)= 0.01367844 Iteration 2 RMS(Cart)= 0.01471164 RMS(Int)= 0.00169608 Iteration 3 RMS(Cart)= 0.00033103 RMS(Int)= 0.00166350 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00166350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66990 0.00270 0.00000 0.00518 0.00492 2.67482 R2 2.69466 0.00181 0.00000 0.02540 0.02521 2.71987 R3 2.76262 -0.00328 0.00000 -0.02875 -0.02837 2.73425 R4 2.69793 0.00312 0.00000 0.03401 0.03380 2.73173 R5 2.69490 -0.00477 0.00000 -0.04126 -0.04144 2.65347 R6 2.60849 -0.00195 0.00000 -0.02644 -0.02621 2.58228 R7 2.06185 -0.00005 0.00000 0.00008 0.00008 2.06193 R8 2.66362 0.00296 0.00000 0.02699 0.02741 2.69103 R9 2.05694 0.00004 0.00000 0.00048 0.00048 2.05742 R10 2.61103 -0.00131 0.00000 -0.02292 -0.02273 2.58830 R11 2.05700 0.00006 0.00000 0.00045 0.00045 2.05745 R12 2.06181 -0.00006 0.00000 0.00047 0.00047 2.06229 R13 2.07195 0.00081 0.00000 0.00709 0.00709 2.07904 R14 2.06653 0.00053 0.00000 0.00261 0.00261 2.06914 R15 3.83319 -0.02844 0.00000 0.00037 0.00115 3.83434 R16 2.02416 0.00081 0.00000 0.00927 0.00927 2.03342 R17 2.02196 0.00101 0.00000 0.01006 0.01006 2.03203 R18 5.55156 -0.03495 0.00000 0.14662 0.14592 5.69748 R19 2.68814 0.00112 0.00000 0.00227 0.00227 2.69041 R20 2.69452 0.00096 0.00000 0.00568 0.00568 2.70021 A1 2.05867 0.00027 0.00000 -0.00339 -0.00308 2.05560 A2 2.23913 -0.00405 0.00000 -0.00732 -0.00975 2.22938 A3 1.98427 0.00377 0.00000 0.00941 0.01111 1.99538 A4 2.07234 -0.00032 0.00000 -0.00598 -0.00560 2.06673 A5 2.19666 -0.00239 0.00000 0.00238 -0.00075 2.19591 A6 2.01327 0.00269 0.00000 0.00259 0.00510 2.01837 A7 2.12956 -0.00072 0.00000 0.00221 0.00160 2.13116 A8 2.05935 0.00033 0.00000 -0.01138 -0.01110 2.04825 A9 2.09392 0.00039 0.00000 0.00885 0.00909 2.10300 A10 2.08307 0.00076 0.00000 0.00169 0.00180 2.08486 A11 2.10788 -0.00034 0.00000 0.00915 0.00910 2.11698 A12 2.09222 -0.00042 0.00000 -0.01084 -0.01090 2.08132 A13 2.08672 0.00080 0.00000 0.00207 0.00214 2.08886 A14 2.09112 -0.00044 0.00000 -0.01034 -0.01038 2.08074 A15 2.10534 -0.00037 0.00000 0.00828 0.00824 2.11358 A16 2.13510 -0.00081 0.00000 0.00251 0.00199 2.13708 A17 2.06729 0.00041 0.00000 -0.00939 -0.00917 2.05812 A18 2.08065 0.00040 0.00000 0.00667 0.00692 2.08757 A19 1.96955 -0.00183 0.00000 -0.00899 -0.00802 1.96152 A20 2.01926 -0.00083 0.00000 0.01955 0.01977 2.03902 A21 1.99478 -0.00131 0.00000 0.01530 0.01206 2.00684 A22 1.99451 -0.00185 0.00000 -0.01747 -0.01773 1.97678 A23 1.74621 0.00434 0.00000 0.01104 0.01094 1.75716 A24 1.70444 0.00286 0.00000 -0.02024 -0.01815 1.68629 A25 2.10527 -0.00107 0.00000 -0.00197 -0.00251 2.10276 A26 2.13998 0.00098 0.00000 0.01766 0.01019 2.15017 A27 1.58836 0.00042 0.00000 -0.02408 -0.02530 1.56306 A28 2.03243 0.00095 0.00000 -0.01828 -0.01073 2.02170 A29 1.67814 0.00660 0.00000 0.14664 0.14741 1.82556 A30 1.34961 0.00104 0.00000 -0.13923 -0.13717 1.21243 A31 1.33405 0.00668 0.00000 -0.04668 -0.04950 1.28455 A32 1.93142 -0.00069 0.00000 0.01577 0.01741 1.94883 A33 1.85395 -0.00067 0.00000 -0.02300 -0.02329 1.83066 A34 2.02525 0.00064 0.00000 0.07933 0.07893 2.10418 A35 1.86181 -0.00132 0.00000 -0.04182 -0.04182 1.81999 A36 2.24085 -0.00122 0.00000 -0.00691 -0.00764 2.23321 D1 -0.01929 0.00018 0.00000 -0.00197 -0.00273 -0.02202 D2 -3.11265 0.00064 0.00000 0.02446 0.02306 -3.08959 D3 3.06816 -0.00019 0.00000 -0.03331 -0.03437 3.03379 D4 -0.02519 0.00026 0.00000 -0.00688 -0.00858 -0.03378 D5 -0.01654 -0.00040 0.00000 -0.01548 -0.01498 -0.03151 D6 -3.14002 -0.00013 0.00000 -0.00240 -0.00239 3.14077 D7 -3.11174 0.00015 0.00000 0.01183 0.01306 -3.09868 D8 0.04796 0.00042 0.00000 0.02491 0.02564 0.07361 D9 -2.29575 -0.00432 0.00000 -0.16089 -0.16094 -2.45669 D10 1.64427 0.00138 0.00000 -0.14505 -0.14586 1.49842 D11 -0.31569 -0.00086 0.00000 -0.14283 -0.14446 -0.46015 D12 0.79362 -0.00476 0.00000 -0.19143 -0.19201 0.60162 D13 -1.54954 0.00094 0.00000 -0.17559 -0.17692 -1.72646 D14 2.77369 -0.00130 0.00000 -0.17337 -0.17553 2.59816 D15 0.04321 0.00015 0.00000 0.01833 0.01887 0.06207 D16 -3.12729 0.00010 0.00000 0.00541 0.00561 -3.12168 D17 3.14154 -0.00039 0.00000 -0.00534 -0.00445 3.13709 D18 -0.02895 -0.00044 0.00000 -0.01826 -0.01771 -0.04666 D19 1.92810 0.00803 0.00000 0.24303 0.24197 2.17007 D20 -1.09691 -0.00119 0.00000 0.27158 0.27148 -0.82543 D21 0.22197 0.00018 0.00000 0.08665 0.08530 0.30727 D22 -1.16669 0.00854 0.00000 0.26889 0.26739 -0.89930 D23 2.09148 -0.00068 0.00000 0.29744 0.29690 2.38838 D24 -2.87282 0.00069 0.00000 0.11251 0.11071 -2.76211 D25 -0.03033 -0.00030 0.00000 -0.01718 -0.01720 -0.04753 D26 3.10585 -0.00019 0.00000 -0.01812 -0.01836 3.08749 D27 3.14072 -0.00024 0.00000 -0.00368 -0.00321 3.13752 D28 -0.00628 -0.00013 0.00000 -0.00463 -0.00436 -0.01064 D29 -0.00629 0.00006 0.00000 -0.00066 -0.00097 -0.00726 D30 3.13470 0.00004 0.00000 -0.00273 -0.00277 3.13192 D31 3.14067 -0.00004 0.00000 0.00022 0.00010 3.14076 D32 -0.00154 -0.00007 0.00000 -0.00185 -0.00170 -0.00324 D33 0.02993 0.00029 0.00000 0.01723 0.01735 0.04728 D34 -3.12990 0.00002 0.00000 0.00390 0.00439 -3.12550 D35 -3.11104 0.00032 0.00000 0.01933 0.01919 -3.09186 D36 0.01231 0.00005 0.00000 0.00599 0.00624 0.01854 D37 0.28313 0.00197 0.00000 0.11889 0.11804 0.40117 D38 -1.69006 -0.00085 0.00000 0.04967 0.04987 -1.64019 D39 2.09340 0.00229 0.00000 0.06755 0.06745 2.16085 D40 2.39216 0.00190 0.00000 0.12239 0.12132 2.51348 D41 0.41897 -0.00091 0.00000 0.05317 0.05315 0.47212 D42 -2.08075 0.00223 0.00000 0.07105 0.07073 -2.01002 D43 -1.85889 0.00176 0.00000 0.10143 0.10055 -1.75834 D44 2.45110 -0.00105 0.00000 0.03221 0.03238 2.48348 D45 -0.04862 0.00209 0.00000 0.05010 0.04996 0.00134 D46 -0.27395 -0.00187 0.00000 -0.11113 -0.11044 -0.38439 D47 1.58701 0.00022 0.00000 -0.12233 -0.12407 1.46295 D48 -2.07452 -0.00307 0.00000 -0.08248 -0.08355 -2.15806 D49 -2.38495 -0.00141 0.00000 -0.11834 -0.11960 -2.50455 D50 -0.52398 0.00068 0.00000 -0.12954 -0.13323 -0.65721 D51 2.09767 -0.00261 0.00000 -0.08969 -0.09271 2.00497 D52 1.87747 -0.00109 0.00000 -0.06907 -0.06302 1.81445 D53 -2.54475 0.00100 0.00000 -0.08028 -0.07665 -2.62140 D54 0.07690 -0.00229 0.00000 -0.04042 -0.03613 0.04077 Item Value Threshold Converged? Maximum Force 0.034950 0.000450 NO RMS Force 0.004796 0.000300 NO Maximum Displacement 0.373505 0.001800 NO RMS Displacement 0.104658 0.001200 NO Predicted change in Energy=-6.754807D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720534 -0.528198 -0.187057 2 6 0 0.868129 0.879446 -0.203328 3 6 0 2.180656 1.436280 0.035167 4 6 0 3.284398 0.648283 0.202774 5 6 0 3.140179 -0.768428 0.200805 6 6 0 1.898441 -1.323562 0.039877 7 6 0 -0.505646 -1.291084 -0.276582 8 6 0 -0.170483 1.812910 -0.350229 9 1 0 2.271105 2.523647 0.037665 10 1 0 4.274597 1.082051 0.332007 11 1 0 4.023409 -1.392713 0.325562 12 1 0 1.787212 -2.409106 0.053674 13 1 0 -0.502949 -2.168087 0.387690 14 1 0 -0.878149 -1.511558 -1.282329 15 1 0 -0.318752 2.584625 0.384845 16 1 0 -0.931594 1.732785 -1.105587 17 16 0 -2.165113 -0.326400 0.381127 18 8 0 -2.439651 -0.623985 1.746044 19 8 0 -3.070048 -0.357201 -0.724253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415454 0.000000 3 C 2.457745 1.445569 0.000000 4 C 2.847713 2.461038 1.366484 0.000000 5 C 2.462282 2.835670 2.410157 1.424034 0.000000 6 C 1.439294 2.444164 2.774238 2.415696 1.369667 7 C 1.446903 2.569791 3.840822 4.284316 3.713908 8 C 2.510244 1.404155 2.412101 3.687597 4.234080 9 H 3.430529 2.174814 1.091125 2.137993 3.408763 10 H 3.936203 3.454222 2.144337 1.088738 2.174486 11 H 3.452412 3.924057 3.388697 2.174139 1.088756 12 H 2.175676 3.424228 3.865506 3.407554 2.131665 13 H 2.125201 3.393614 4.507490 4.723360 3.907218 14 H 2.173110 3.151291 4.447677 4.919069 4.347286 15 H 3.331194 2.159229 2.772726 4.094541 4.820897 16 H 2.947078 2.186610 3.327962 4.545607 4.953995 17 S 2.947968 3.316053 4.702386 5.538861 5.326728 18 O 3.705783 4.123320 5.340321 6.063422 5.791644 19 O 3.832276 4.160518 5.600285 6.499951 6.292199 6 7 8 9 10 6 C 0.000000 7 C 2.425043 0.000000 8 C 3.777577 3.122905 0.000000 9 H 3.865217 4.728770 2.572345 0.000000 10 H 3.393882 5.371487 4.556131 2.485722 0.000000 11 H 2.145201 4.570038 5.321790 4.300155 2.487488 12 H 1.091315 2.572206 4.671309 4.956457 4.295665 13 H 2.569215 1.100182 4.062437 5.461708 5.778533 14 H 3.081075 1.094940 3.524443 5.286120 5.990299 15 H 4.506537 3.936183 1.076040 2.613735 4.833154 16 H 4.320005 3.164247 1.075303 3.491385 5.440088 17 S 4.198005 2.029045 3.014976 5.284010 6.592117 18 O 4.713752 2.876875 3.934710 5.917547 7.070445 19 O 5.118948 2.765629 3.640984 6.116186 7.558502 11 12 13 14 15 11 H 0.000000 12 H 2.471347 0.000000 13 H 4.592709 2.326906 0.000000 14 H 5.159913 3.113622 1.833240 0.000000 15 H 5.888726 5.429743 4.756281 4.457703 0.000000 16 H 6.030670 5.088325 4.198859 3.249594 1.822798 17 S 6.279961 4.479482 2.480855 2.414117 3.447191 18 O 6.661821 4.890516 2.824923 3.520954 4.079982 19 O 7.245104 5.329959 3.332525 2.539373 4.177807 16 17 18 19 16 H 0.000000 17 S 2.823496 0.000000 18 O 3.995047 1.423702 0.000000 19 O 3.014373 1.428888 2.563385 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.681121 -0.489164 -0.335580 2 6 0 0.995506 0.880609 -0.167075 3 6 0 2.352914 1.237288 0.179182 4 6 0 3.346602 0.304370 0.276780 5 6 0 3.035304 -1.072494 0.089130 6 6 0 1.744845 -1.445828 -0.177937 7 6 0 -0.621783 -1.077800 -0.558019 8 6 0 0.082780 1.946154 -0.223603 9 1 0 2.571721 2.296450 0.323593 10 1 0 4.374552 0.593192 0.489502 11 1 0 3.831632 -1.811686 0.158751 12 1 0 1.504915 -2.502641 -0.306570 13 1 0 -0.753010 -2.023730 -0.011763 14 1 0 -0.972505 -1.124595 -1.594213 15 1 0 -0.005456 2.633481 0.599596 16 1 0 -0.647924 2.054609 -1.005002 17 16 0 -2.182601 -0.004254 0.168871 18 8 0 -2.551298 -0.432012 1.475780 19 8 0 -3.034457 0.213783 -0.957416 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2149898 0.5738037 0.5136387 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5623346456 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic unfrozen transition state PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999584 -0.028378 -0.002867 0.004305 Ang= -3.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.488926017653E-01 A.U. after 18 cycles NFock= 17 Conv=0.95D-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 -0.008141252 -0.016483117 -0.004426428 2 6 -0.008538661 0.020027390 -0.004343015 3 6 0.005630548 0.001108773 0.005916041 4 6 -0.001209779 0.004771951 -0.000322612 5 6 -0.001941676 -0.004179954 -0.000029919 6 6 0.003868180 -0.001334099 0.005780008 7 6 -0.007321405 0.013616789 0.006346585 8 6 -0.019298242 -0.033425492 0.012546539 9 1 -0.000057810 -0.000012028 0.000036325 10 1 0.000124760 -0.000112655 0.000023790 11 1 0.000189481 0.000063976 -0.000203331 12 1 -0.000140719 0.000015628 -0.000096059 13 1 0.001545172 -0.004627486 -0.005852668 14 1 -0.000458730 0.002167124 -0.000236595 15 1 0.007463404 0.009102656 -0.008506093 16 1 -0.000187187 -0.001255382 0.000927132 17 16 0.031396495 0.011106203 -0.009554126 18 8 -0.000265841 -0.001101542 0.000598093 19 8 -0.002656738 0.000551263 0.001396333 ------------------------------------------------------------------- Cartesian Forces: Max 0.033425492 RMS 0.008814231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022455876 RMS 0.003606186 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04033 -0.00093 0.00464 0.01061 0.01188 Eigenvalues --- 0.01216 0.01391 0.01838 0.02012 0.02302 Eigenvalues --- 0.02452 0.02688 0.02766 0.02952 0.03254 Eigenvalues --- 0.03512 0.03718 0.03956 0.04779 0.05163 Eigenvalues --- 0.05594 0.05954 0.06218 0.07191 0.08826 Eigenvalues --- 0.10912 0.11180 0.11206 0.11558 0.13079 Eigenvalues --- 0.15106 0.15457 0.16396 0.23004 0.25580 Eigenvalues --- 0.25695 0.26200 0.26494 0.27022 0.27132 Eigenvalues --- 0.27790 0.28134 0.38536 0.39218 0.46539 Eigenvalues --- 0.49371 0.51368 0.52454 0.53408 0.53958 Eigenvalues --- 0.68205 Eigenvectors required to have negative eigenvalues: R18 R15 D23 D20 D13 1 0.68596 0.40485 0.26766 0.26511 -0.15930 A30 D10 A31 D50 D47 1 -0.15610 -0.15245 -0.15106 -0.11369 -0.11065 RFO step: Lambda0=5.906059172D-03 Lambda=-2.74931599D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.709 Iteration 1 RMS(Cart)= 0.09227057 RMS(Int)= 0.01239797 Iteration 2 RMS(Cart)= 0.01161347 RMS(Int)= 0.00139359 Iteration 3 RMS(Cart)= 0.00030716 RMS(Int)= 0.00135356 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00135356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67482 0.01016 0.00000 0.03145 0.03073 2.70555 R2 2.71987 0.00322 0.00000 0.02064 0.02050 2.74037 R3 2.73425 -0.00864 0.00000 -0.05458 -0.05538 2.67887 R4 2.73173 0.00490 0.00000 0.03074 0.03066 2.76239 R5 2.65347 -0.01010 0.00000 -0.05183 -0.05158 2.60188 R6 2.58228 -0.00123 0.00000 -0.01960 -0.01946 2.56282 R7 2.06193 -0.00002 0.00000 -0.00036 -0.00036 2.06156 R8 2.69103 0.00486 0.00000 0.02659 0.02683 2.71786 R9 2.05742 0.00007 0.00000 0.00041 0.00041 2.05783 R10 2.58830 -0.00085 0.00000 -0.01734 -0.01723 2.57106 R11 2.05745 0.00009 0.00000 0.00046 0.00046 2.05792 R12 2.06229 0.00000 0.00000 0.00027 0.00027 2.06256 R13 2.07904 0.00016 0.00000 0.00088 0.00088 2.07993 R14 2.06914 -0.00006 0.00000 -0.00167 -0.00167 2.06746 R15 3.83434 -0.01301 0.00000 0.07031 0.06970 3.90404 R16 2.03342 -0.00031 0.00000 0.01099 0.01099 2.04441 R17 2.03203 -0.00043 0.00000 0.00983 0.00983 2.04186 R18 5.69748 -0.02246 0.00000 -0.13553 -0.13459 5.56288 R19 2.69041 0.00085 0.00000 0.00223 0.00223 2.69263 R20 2.70021 0.00059 0.00000 0.00492 0.00492 2.70512 A1 2.05560 -0.00032 0.00000 -0.00104 -0.00064 2.05496 A2 2.22938 -0.00279 0.00000 -0.03207 -0.03468 2.19471 A3 1.99538 0.00307 0.00000 0.03135 0.03327 2.02864 A4 2.06673 -0.00131 0.00000 -0.01033 -0.01020 2.05653 A5 2.19591 -0.00051 0.00000 -0.00701 -0.00836 2.18755 A6 2.01837 0.00179 0.00000 0.01596 0.01691 2.03528 A7 2.13116 -0.00054 0.00000 0.00184 0.00158 2.13273 A8 2.04825 0.00021 0.00000 -0.00869 -0.00857 2.03967 A9 2.10300 0.00033 0.00000 0.00676 0.00691 2.10992 A10 2.08486 0.00136 0.00000 0.00478 0.00479 2.08966 A11 2.11698 -0.00052 0.00000 0.00668 0.00667 2.12364 A12 2.08132 -0.00084 0.00000 -0.01143 -0.01144 2.06988 A13 2.08886 0.00141 0.00000 0.00399 0.00398 2.09284 A14 2.08074 -0.00086 0.00000 -0.01065 -0.01064 2.07010 A15 2.11358 -0.00056 0.00000 0.00665 0.00666 2.12024 A16 2.13708 -0.00062 0.00000 0.00008 -0.00036 2.13672 A17 2.05812 0.00014 0.00000 -0.00937 -0.00918 2.04894 A18 2.08757 0.00047 0.00000 0.00899 0.00918 2.09675 A19 1.96152 -0.00044 0.00000 0.01856 0.01871 1.98023 A20 2.03902 0.00058 0.00000 0.04409 0.04328 2.08230 A21 2.00684 -0.00237 0.00000 -0.04002 -0.04232 1.96452 A22 1.97678 -0.00150 0.00000 -0.01699 -0.01770 1.95908 A23 1.75716 0.00316 0.00000 0.01709 0.01969 1.77684 A24 1.68629 0.00097 0.00000 -0.03800 -0.03765 1.64864 A25 2.10276 -0.00106 0.00000 -0.00865 -0.01537 2.08739 A26 2.15017 0.00136 0.00000 0.02854 0.02648 2.17665 A27 1.56306 0.00015 0.00000 0.01050 0.00808 1.57114 A28 2.02170 0.00061 0.00000 -0.00739 -0.00328 2.01843 A29 1.82556 0.00692 0.00000 0.16770 0.16777 1.99333 A30 1.21243 0.00006 0.00000 -0.07667 -0.07345 1.13898 A31 1.28455 0.00403 0.00000 -0.01054 -0.01351 1.27104 A32 1.94883 -0.00046 0.00000 0.01512 0.01659 1.96542 A33 1.83066 -0.00039 0.00000 -0.02075 -0.02164 1.80903 A34 2.10418 0.00118 0.00000 0.06659 0.06707 2.17124 A35 1.81999 -0.00152 0.00000 -0.04848 -0.04841 1.77158 A36 2.23321 -0.00074 0.00000 -0.00848 -0.00868 2.22453 D1 -0.02202 0.00047 0.00000 0.01202 0.01249 -0.00953 D2 -3.08959 0.00089 0.00000 0.03489 0.03589 -3.05370 D3 3.03379 0.00009 0.00000 -0.01300 -0.01208 3.02171 D4 -0.03378 0.00052 0.00000 0.00987 0.01132 -0.02246 D5 -0.03151 -0.00052 0.00000 -0.01943 -0.02001 -0.05152 D6 3.14077 -0.00023 0.00000 -0.00815 -0.00857 3.13221 D7 -3.09868 0.00007 0.00000 0.00518 0.00537 -3.09330 D8 0.07361 0.00036 0.00000 0.01645 0.01681 0.09042 D9 -2.45669 -0.00392 0.00000 -0.13141 -0.12996 -2.58665 D10 1.49842 -0.00176 0.00000 -0.17159 -0.17202 1.32640 D11 -0.46015 -0.00172 0.00000 -0.12301 -0.12030 -0.58045 D12 0.60162 -0.00441 0.00000 -0.15693 -0.15555 0.44606 D13 -1.72646 -0.00225 0.00000 -0.19711 -0.19761 -1.92407 D14 2.59816 -0.00221 0.00000 -0.14853 -0.14590 2.45227 D15 0.06207 -0.00013 0.00000 0.00249 0.00237 0.06444 D16 -3.12168 -0.00001 0.00000 0.00023 0.00034 -3.12134 D17 3.13709 -0.00060 0.00000 -0.01892 -0.01992 3.11717 D18 -0.04666 -0.00047 0.00000 -0.02118 -0.02195 -0.06861 D19 2.17007 0.00897 0.00000 0.27946 0.27768 2.44775 D20 -0.82543 0.00118 0.00000 0.17398 0.17415 -0.65127 D21 0.30727 0.00093 0.00000 0.07786 0.07834 0.38561 D22 -0.89930 0.00950 0.00000 0.30273 0.30182 -0.59748 D23 2.38838 0.00171 0.00000 0.19724 0.19829 2.58668 D24 -2.76211 0.00146 0.00000 0.10112 0.10248 -2.65962 D25 -0.04753 -0.00025 0.00000 -0.01078 -0.01102 -0.05856 D26 3.08749 -0.00004 0.00000 -0.00686 -0.00679 3.08070 D27 3.13752 -0.00038 0.00000 -0.00808 -0.00855 3.12897 D28 -0.01064 -0.00016 0.00000 -0.00416 -0.00432 -0.01496 D29 -0.00726 0.00012 0.00000 0.00320 0.00339 -0.00387 D30 3.13192 0.00008 0.00000 0.00132 0.00155 3.13348 D31 3.14076 -0.00009 0.00000 -0.00070 -0.00077 3.13999 D32 -0.00324 -0.00013 0.00000 -0.00259 -0.00261 -0.00585 D33 0.04728 0.00027 0.00000 0.01214 0.01242 0.05970 D34 -3.12550 -0.00003 0.00000 0.00037 0.00036 -3.12515 D35 -3.09186 0.00032 0.00000 0.01409 0.01433 -3.07752 D36 0.01854 0.00002 0.00000 0.00231 0.00227 0.02082 D37 0.40117 0.00238 0.00000 0.10861 0.10864 0.50981 D38 -1.64019 -0.00015 0.00000 0.04150 0.04181 -1.59838 D39 2.16085 0.00172 0.00000 0.05992 0.05998 2.22083 D40 2.51348 0.00275 0.00000 0.12229 0.12245 2.63593 D41 0.47212 0.00022 0.00000 0.05519 0.05562 0.52774 D42 -2.01002 0.00209 0.00000 0.07361 0.07378 -1.93624 D43 -1.75834 0.00213 0.00000 0.09833 0.09806 -1.66028 D44 2.48348 -0.00040 0.00000 0.03123 0.03123 2.51471 D45 0.00134 0.00148 0.00000 0.04964 0.04939 0.05073 D46 -0.38439 -0.00233 0.00000 -0.10041 -0.10031 -0.48470 D47 1.46295 -0.00089 0.00000 -0.09752 -0.09716 1.36579 D48 -2.15806 -0.00310 0.00000 -0.08831 -0.08774 -2.24580 D49 -2.50455 -0.00231 0.00000 -0.11975 -0.12341 -2.62796 D50 -0.65721 -0.00087 0.00000 -0.11686 -0.12025 -0.77746 D51 2.00497 -0.00308 0.00000 -0.10765 -0.11084 1.89413 D52 1.81445 -0.00091 0.00000 -0.05222 -0.05083 1.76362 D53 -2.62140 0.00053 0.00000 -0.04934 -0.04767 -2.66907 D54 0.04077 -0.00168 0.00000 -0.04013 -0.03826 0.00252 Item Value Threshold Converged? Maximum Force 0.022456 0.000450 NO RMS Force 0.003606 0.000300 NO Maximum Displacement 0.397836 0.001800 NO RMS Displacement 0.097825 0.001200 NO Predicted change in Energy=-1.769109D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720977 -0.560658 -0.239981 2 6 0 0.848324 0.865342 -0.250412 3 6 0 2.160841 1.435494 0.048021 4 6 0 3.254562 0.661210 0.256574 5 6 0 3.124701 -0.771146 0.257629 6 6 0 1.906601 -1.342080 0.054268 7 6 0 -0.490894 -1.284871 -0.368292 8 6 0 -0.188809 1.756330 -0.412385 9 1 0 2.235537 2.523844 0.054942 10 1 0 4.239255 1.095395 0.422976 11 1 0 4.016136 -1.375414 0.419273 12 1 0 1.801138 -2.428323 0.069607 13 1 0 -0.492967 -2.236920 0.184001 14 1 0 -0.958395 -1.376339 -1.353195 15 1 0 -0.209144 2.665051 0.174320 16 1 0 -1.032363 1.605614 -1.070556 17 16 0 -2.096352 -0.300173 0.480785 18 8 0 -2.306409 -0.666718 1.841595 19 8 0 -3.066462 -0.265936 -0.571297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431714 0.000000 3 C 2.478059 1.461792 0.000000 4 C 2.856324 2.467527 1.356184 0.000000 5 C 2.463698 2.849227 2.417069 1.438231 0.000000 6 C 1.450141 2.466880 2.789192 2.423035 1.360547 7 C 1.417596 2.535905 3.821701 4.266865 3.705161 8 C 2.495169 1.376858 2.415733 3.674725 4.220948 9 H 3.448917 2.183628 1.090932 2.132715 3.418867 10 H 3.944656 3.464793 2.139174 1.088957 2.180264 11 H 3.457820 3.937576 3.388385 2.180436 1.089002 12 H 2.179625 3.443617 3.880584 3.419446 2.129179 13 H 2.112647 3.407611 4.532970 4.737975 3.904028 14 H 2.173677 3.083099 4.427126 4.948937 4.430879 15 H 3.382598 2.130161 2.672937 4.002425 4.788414 16 H 2.908056 2.181197 3.387729 4.585946 4.969331 17 S 2.919708 3.250259 4.617739 5.441214 5.246999 18 O 3.675497 4.083631 5.252859 5.932967 5.658340 19 O 3.813309 4.087579 5.532008 6.442074 6.266805 6 7 8 9 10 6 C 0.000000 7 C 2.435121 0.000000 8 C 3.769437 3.056485 0.000000 9 H 3.879893 4.703069 2.585522 0.000000 10 H 3.393893 5.354072 4.554384 2.488132 0.000000 11 H 2.141140 4.576219 5.308582 4.302032 2.480866 12 H 1.091458 2.598587 4.658705 4.971204 4.299520 13 H 2.564273 1.100650 4.048980 5.488740 5.792700 14 H 3.192230 1.094055 3.360208 5.234069 6.023274 15 H 4.532978 3.996960 1.081855 2.451664 4.723760 16 H 4.311803 3.023453 1.080504 3.576180 5.502810 17 S 4.158259 2.065928 2.943752 5.188610 6.487747 18 O 4.626025 2.926058 3.928844 5.831046 6.925551 19 O 5.126478 2.777227 3.520753 6.023806 7.497687 11 12 13 14 15 11 H 0.000000 12 H 2.477317 0.000000 13 H 4.596691 2.304917 0.000000 14 H 5.280872 3.278119 1.822140 0.000000 15 H 5.851355 5.476738 4.910191 4.384918 0.000000 16 H 6.049253 5.059778 4.077982 2.996231 1.830249 17 S 6.206644 4.459655 2.531781 2.411755 3.528175 18 O 6.519190 4.807821 2.915772 3.539405 4.275396 19 O 7.237083 5.364719 3.328382 2.507649 4.160636 16 17 18 19 16 H 0.000000 17 S 2.677826 0.000000 18 O 3.907341 1.424880 0.000000 19 O 2.808828 1.431490 2.561319 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.671054 -0.493406 -0.431321 2 6 0 0.957114 0.891401 -0.207083 3 6 0 2.306462 1.247820 0.227730 4 6 0 3.293681 0.325923 0.349135 5 6 0 3.004937 -1.063357 0.114533 6 6 0 1.743907 -1.446588 -0.223147 7 6 0 -0.605064 -1.039374 -0.719455 8 6 0 0.036480 1.913749 -0.261645 9 1 0 2.501641 2.305090 0.412717 10 1 0 4.309914 0.608590 0.619683 11 1 0 3.813023 -1.787158 0.209582 12 1 0 1.517202 -2.501597 -0.386979 13 1 0 -0.744008 -2.058736 -0.328270 14 1 0 -1.024475 -0.920020 -1.722852 15 1 0 0.085151 2.715871 0.462676 16 1 0 -0.780793 1.968859 -0.966283 17 16 0 -2.135238 -0.014993 0.217171 18 8 0 -2.460074 -0.561401 1.492398 19 8 0 -3.035584 0.297899 -0.850835 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1740476 0.5879668 0.5265970 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3856150308 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic unfrozen transition state PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999826 -0.018142 -0.002892 -0.003093 Ang= -2.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.327226313337E-01 A.U. after 18 cycles NFock= 17 Conv=0.50D-08 -V/T= 1.0010 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 -0.005512820 -0.011680668 -0.002978748 2 6 -0.001836537 0.013261651 -0.003339903 3 6 0.001575154 0.000981256 0.004102699 4 6 0.000099048 0.001520651 0.000160129 5 6 -0.000781366 -0.001797292 -0.000117817 6 6 0.001840565 -0.001096367 0.005593262 7 6 0.003730656 0.001610149 0.001596152 8 6 -0.012511546 -0.017652508 0.009286519 9 1 -0.000021247 -0.000021540 -0.000109307 10 1 0.000101591 -0.000165543 0.000189176 11 1 0.000148321 0.000139332 -0.000003754 12 1 -0.000228621 0.000046845 0.000034109 13 1 -0.000398793 -0.003096493 -0.005815973 14 1 -0.002208930 0.004596783 0.000707218 15 1 0.002295225 0.005411066 -0.009659282 16 1 0.000570292 -0.000925853 0.002878649 17 16 0.013484255 0.008746762 -0.004278898 18 8 0.001104935 -0.000915571 0.000152055 19 8 -0.001450182 0.001037339 0.001603714 ------------------------------------------------------------------- Cartesian Forces: Max 0.017652508 RMS 0.005119552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013385738 RMS 0.002395156 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04127 0.00193 0.00553 0.01104 0.01212 Eigenvalues --- 0.01228 0.01389 0.01844 0.02250 0.02309 Eigenvalues --- 0.02509 0.02690 0.02764 0.02956 0.03259 Eigenvalues --- 0.03509 0.03740 0.03915 0.04746 0.05266 Eigenvalues --- 0.05582 0.05961 0.06211 0.07186 0.08813 Eigenvalues --- 0.10912 0.11153 0.11185 0.11438 0.12599 Eigenvalues --- 0.15097 0.15452 0.16338 0.23061 0.25581 Eigenvalues --- 0.25697 0.26197 0.26494 0.27017 0.27134 Eigenvalues --- 0.27791 0.28133 0.38078 0.39256 0.46486 Eigenvalues --- 0.49371 0.51368 0.52372 0.53400 0.53952 Eigenvalues --- 0.68213 Eigenvectors required to have negative eigenvalues: R18 R15 D23 D20 D13 1 0.66963 0.41501 0.26781 0.26656 -0.17151 D10 A31 A30 D50 D14 1 -0.16651 -0.14952 -0.14835 -0.12213 -0.11617 RFO step: Lambda0=5.426782179D-04 Lambda=-1.94000509D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.624 Iteration 1 RMS(Cart)= 0.07134976 RMS(Int)= 0.00444233 Iteration 2 RMS(Cart)= 0.00549912 RMS(Int)= 0.00088128 Iteration 3 RMS(Cart)= 0.00001110 RMS(Int)= 0.00088123 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70555 0.00886 0.00000 0.02827 0.02794 2.73349 R2 2.74037 0.00220 0.00000 0.00655 0.00651 2.74688 R3 2.67887 -0.00526 0.00000 -0.03717 -0.03739 2.64147 R4 2.76239 0.00228 0.00000 0.00847 0.00840 2.77079 R5 2.60188 -0.00264 0.00000 -0.01426 -0.01427 2.58762 R6 2.56282 0.00069 0.00000 -0.00215 -0.00213 2.56068 R7 2.06156 -0.00002 0.00000 -0.00040 -0.00040 2.06116 R8 2.71786 0.00243 0.00000 0.00995 0.01007 2.72793 R9 2.05783 0.00005 0.00000 0.00021 0.00021 2.05804 R10 2.57106 -0.00011 0.00000 -0.00397 -0.00388 2.56718 R11 2.05792 0.00004 0.00000 0.00042 0.00042 2.05834 R12 2.06256 -0.00002 0.00000 -0.00019 -0.00019 2.06237 R13 2.07993 -0.00024 0.00000 -0.00517 -0.00517 2.07476 R14 2.06746 -0.00008 0.00000 -0.00348 -0.00348 2.06399 R15 3.90404 -0.00258 0.00000 0.09373 0.09293 3.99697 R16 2.04441 -0.00074 0.00000 0.00604 0.00604 2.05045 R17 2.04186 -0.00207 0.00000 -0.00100 -0.00100 2.04086 R18 5.56288 -0.01339 0.00000 -0.22924 -0.22842 5.33446 R19 2.69263 0.00022 0.00000 0.00089 0.00089 2.69352 R20 2.70512 -0.00017 0.00000 0.00191 0.00191 2.70703 A1 2.05496 -0.00020 0.00000 0.00148 0.00145 2.05640 A2 2.19471 -0.00153 0.00000 -0.02962 -0.03064 2.16407 A3 2.02864 0.00170 0.00000 0.02726 0.02828 2.05692 A4 2.05653 -0.00118 0.00000 -0.00611 -0.00592 2.05061 A5 2.18755 -0.00029 0.00000 -0.01098 -0.01162 2.17593 A6 2.03528 0.00143 0.00000 0.01588 0.01617 2.05145 A7 2.13273 -0.00031 0.00000 -0.00018 -0.00035 2.13239 A8 2.03967 0.00011 0.00000 -0.00093 -0.00087 2.03880 A9 2.10992 0.00022 0.00000 0.00141 0.00150 2.11142 A10 2.08966 0.00113 0.00000 0.00434 0.00430 2.09396 A11 2.12364 -0.00035 0.00000 0.00106 0.00108 2.12472 A12 2.06988 -0.00078 0.00000 -0.00539 -0.00538 2.06450 A13 2.09284 0.00105 0.00000 0.00325 0.00329 2.09613 A14 2.07010 -0.00073 0.00000 -0.00516 -0.00519 2.06491 A15 2.12024 -0.00032 0.00000 0.00192 0.00189 2.12213 A16 2.13672 -0.00049 0.00000 -0.00265 -0.00282 2.13390 A17 2.04894 0.00002 0.00000 -0.00379 -0.00370 2.04524 A18 2.09675 0.00047 0.00000 0.00628 0.00634 2.10309 A19 1.98023 0.00076 0.00000 0.03093 0.03026 2.01049 A20 2.08230 0.00134 0.00000 0.03685 0.03450 2.11681 A21 1.96452 -0.00320 0.00000 -0.06508 -0.06558 1.89895 A22 1.95908 -0.00101 0.00000 -0.00738 -0.00820 1.95088 A23 1.77684 0.00215 0.00000 0.02028 0.02298 1.79982 A24 1.64864 -0.00035 0.00000 -0.03699 -0.03747 1.61117 A25 2.08739 -0.00042 0.00000 -0.01419 -0.01721 2.07017 A26 2.17665 0.00111 0.00000 0.03094 0.03023 2.20688 A27 1.57114 -0.00045 0.00000 0.01910 0.01705 1.58819 A28 2.01843 -0.00054 0.00000 -0.01316 -0.01380 2.00463 A29 1.99333 0.00442 0.00000 0.08818 0.08840 2.08173 A30 1.13898 0.00023 0.00000 -0.00759 -0.00604 1.13294 A31 1.27104 0.00321 0.00000 0.01353 0.01109 1.28213 A32 1.96542 -0.00055 0.00000 0.00748 0.00813 1.97355 A33 1.80903 -0.00055 0.00000 -0.01355 -0.01361 1.79541 A34 2.17124 0.00120 0.00000 0.03911 0.03982 2.21106 A35 1.77158 -0.00205 0.00000 -0.03984 -0.03990 1.73168 A36 2.22453 0.00006 0.00000 -0.00250 -0.00268 2.22185 D1 -0.00953 0.00062 0.00000 0.01934 0.02007 0.01054 D2 -3.05370 0.00103 0.00000 0.03372 0.03503 -3.01868 D3 3.02171 0.00032 0.00000 0.01129 0.01228 3.03399 D4 -0.02246 0.00072 0.00000 0.02567 0.02724 0.00478 D5 -0.05152 -0.00045 0.00000 -0.01413 -0.01478 -0.06630 D6 3.13221 -0.00033 0.00000 -0.00993 -0.01023 3.12198 D7 -3.09330 0.00002 0.00000 -0.00337 -0.00384 -3.09714 D8 0.09042 0.00014 0.00000 0.00082 0.00072 0.09114 D9 -2.58665 -0.00287 0.00000 -0.07915 -0.07755 -2.66420 D10 1.32640 -0.00376 0.00000 -0.14983 -0.15016 1.17624 D11 -0.58045 -0.00179 0.00000 -0.07662 -0.07378 -0.65423 D12 0.44606 -0.00328 0.00000 -0.08847 -0.08684 0.35922 D13 -1.92407 -0.00417 0.00000 -0.15915 -0.15945 -2.08352 D14 2.45227 -0.00219 0.00000 -0.08594 -0.08308 2.36919 D15 0.06444 -0.00045 0.00000 -0.01372 -0.01405 0.05040 D16 -3.12134 -0.00012 0.00000 -0.00625 -0.00621 -3.12754 D17 3.11717 -0.00091 0.00000 -0.02824 -0.02938 3.08778 D18 -0.06861 -0.00057 0.00000 -0.02076 -0.02154 -0.09015 D19 2.44775 0.00634 0.00000 0.16775 0.16689 2.61464 D20 -0.65127 0.00202 0.00000 0.06189 0.06217 -0.58910 D21 0.38561 0.00150 0.00000 0.05486 0.05587 0.44148 D22 -0.59748 0.00687 0.00000 0.18305 0.18296 -0.41452 D23 2.58668 0.00255 0.00000 0.07719 0.07824 2.66492 D24 -2.65962 0.00203 0.00000 0.07016 0.07194 -2.58768 D25 -0.05856 -0.00001 0.00000 0.00112 0.00099 -0.05756 D26 3.08070 0.00022 0.00000 0.00650 0.00668 3.08738 D27 3.12897 -0.00036 0.00000 -0.00660 -0.00711 3.12186 D28 -0.01496 -0.00012 0.00000 -0.00121 -0.00142 -0.01638 D29 -0.00387 0.00013 0.00000 0.00466 0.00498 0.00111 D30 3.13348 0.00013 0.00000 0.00428 0.00448 3.13796 D31 3.13999 -0.00010 0.00000 -0.00056 -0.00052 3.13947 D32 -0.00585 -0.00010 0.00000 -0.00095 -0.00102 -0.00687 D33 0.05970 0.00011 0.00000 0.00196 0.00210 0.06180 D34 -3.12515 -0.00003 0.00000 -0.00259 -0.00285 -3.12799 D35 -3.07752 0.00011 0.00000 0.00238 0.00263 -3.07489 D36 0.02082 -0.00003 0.00000 -0.00217 -0.00231 0.01851 D37 0.50981 0.00266 0.00000 0.07748 0.07850 0.58831 D38 -1.59838 0.00033 0.00000 0.03165 0.03248 -1.56590 D39 2.22083 0.00127 0.00000 0.04151 0.04203 2.26286 D40 2.63593 0.00328 0.00000 0.09418 0.09489 2.73082 D41 0.52774 0.00095 0.00000 0.04836 0.04887 0.57661 D42 -1.93624 0.00190 0.00000 0.05821 0.05842 -1.87781 D43 -1.66028 0.00253 0.00000 0.08041 0.08008 -1.58020 D44 2.51471 0.00020 0.00000 0.03458 0.03406 2.54877 D45 0.05073 0.00114 0.00000 0.04443 0.04362 0.09435 D46 -0.48470 -0.00241 0.00000 -0.07068 -0.07099 -0.55570 D47 1.36579 -0.00123 0.00000 -0.05802 -0.05790 1.30789 D48 -2.24580 -0.00287 0.00000 -0.06934 -0.06899 -2.31480 D49 -2.62796 -0.00298 0.00000 -0.09039 -0.09151 -2.71946 D50 -0.77746 -0.00180 0.00000 -0.07773 -0.07842 -0.85588 D51 1.89413 -0.00343 0.00000 -0.08905 -0.08951 1.80462 D52 1.76362 -0.00094 0.00000 -0.04322 -0.04371 1.71991 D53 -2.66907 0.00024 0.00000 -0.03055 -0.03062 -2.69969 D54 0.00252 -0.00140 0.00000 -0.04187 -0.04171 -0.03919 Item Value Threshold Converged? Maximum Force 0.013386 0.000450 NO RMS Force 0.002395 0.000300 NO Maximum Displacement 0.304142 0.001800 NO RMS Displacement 0.073215 0.001200 NO Predicted change in Energy=-1.114485D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728310 -0.600039 -0.274886 2 6 0 0.830306 0.842859 -0.276432 3 6 0 2.133297 1.429628 0.051858 4 6 0 3.227797 0.667788 0.292369 5 6 0 3.117308 -0.771519 0.299497 6 6 0 1.917644 -1.363894 0.064109 7 6 0 -0.470203 -1.298938 -0.445101 8 6 0 -0.226607 1.698307 -0.438150 9 1 0 2.194360 2.518603 0.060677 10 1 0 4.203222 1.111499 0.486626 11 1 0 4.014948 -1.357565 0.492385 12 1 0 1.824072 -2.451112 0.080464 13 1 0 -0.502941 -2.291499 0.023055 14 1 0 -1.006642 -1.281689 -1.396346 15 1 0 -0.185741 2.671073 0.040796 16 1 0 -1.100624 1.529776 -1.049736 17 16 0 -2.017472 -0.249979 0.544502 18 8 0 -2.181548 -0.647532 1.903419 19 8 0 -3.033212 -0.156063 -0.461236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446499 0.000000 3 C 2.490040 1.466239 0.000000 4 C 2.859475 2.470253 1.355056 0.000000 5 C 2.463054 2.858022 2.423768 1.443559 0.000000 6 C 1.453584 2.483552 2.801860 2.428237 1.358496 7 C 1.397808 2.511388 3.803979 4.252891 3.701734 8 C 2.494176 1.369309 2.425169 3.678116 4.222077 9 H 3.462345 2.186870 1.090721 2.132415 3.425460 10 H 3.947692 3.468571 2.138882 1.089068 2.181738 11 H 3.458979 3.946504 3.391625 2.182124 1.089226 12 H 2.180238 3.459074 3.893145 3.426789 2.131072 13 H 2.113241 3.419276 4.560414 4.769520 3.936111 14 H 2.175403 3.023622 4.394059 4.958094 4.488109 15 H 3.411058 2.115502 2.630446 3.965940 4.777918 16 H 2.912302 2.190512 3.417863 4.612971 4.990725 17 S 2.886739 3.158808 4.504738 5.330921 5.167011 18 O 3.635181 4.005531 5.134273 5.795391 5.537672 19 O 3.792215 3.994843 5.428674 6.359787 6.227873 6 7 8 9 10 6 C 0.000000 7 C 2.442402 0.000000 8 C 3.771889 3.007135 0.000000 9 H 3.892347 4.682876 2.604380 0.000000 10 H 3.395579 5.340339 4.563216 2.489358 0.000000 11 H 2.140594 4.582455 5.309900 4.304137 2.476238 12 H 1.091360 2.620576 4.657458 4.983530 4.303198 13 H 2.592561 1.097916 4.025869 5.514883 5.826085 14 H 3.269730 1.092214 3.225983 5.177987 6.034535 15 H 4.550354 4.009738 1.085050 2.385062 4.679105 16 H 4.327114 2.960513 1.079975 3.614929 5.537702 17 S 4.117855 2.115106 2.822875 5.063463 6.368203 18 O 4.549682 2.978015 3.848078 5.706897 6.772501 19 O 5.123067 2.806321 3.363964 5.895230 7.407505 11 12 13 14 15 11 H 0.000000 12 H 2.483035 0.000000 13 H 4.637222 2.333187 0.000000 14 H 5.365578 3.400214 1.813321 0.000000 15 H 5.837777 5.502517 4.972731 4.285275 0.000000 16 H 6.073216 5.067412 4.013758 2.834309 1.824508 17 S 6.133479 4.451716 2.594902 2.419317 3.484466 18 O 6.394664 4.756159 3.009338 3.559636 4.297180 19 O 7.213152 5.399435 3.346177 2.499691 4.043863 16 17 18 19 16 H 0.000000 17 S 2.559245 0.000000 18 O 3.824944 1.425351 0.000000 19 O 2.631213 1.432500 2.560950 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.667673 -0.515292 -0.493924 2 6 0 0.904115 0.889453 -0.242632 3 6 0 2.233660 1.276371 0.239512 4 6 0 3.235242 0.376836 0.393934 5 6 0 2.990354 -1.024446 0.148375 6 6 0 1.757258 -1.442963 -0.238702 7 6 0 -0.578247 -1.049259 -0.835142 8 6 0 -0.056198 1.863781 -0.301734 9 1 0 2.395677 2.336519 0.438282 10 1 0 4.234124 0.679443 0.704953 11 1 0 3.815684 -1.723443 0.277398 12 1 0 1.561554 -2.502250 -0.413846 13 1 0 -0.732385 -2.097330 -0.546680 14 1 0 -1.051294 -0.818617 -1.792201 15 1 0 0.046012 2.733624 0.338781 16 1 0 -0.902939 1.890230 -0.971566 17 16 0 -2.078425 -0.026887 0.250166 18 8 0 -2.362103 -0.626576 1.511722 19 8 0 -3.017244 0.337218 -0.768707 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1406550 0.6052735 0.5426972 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4155211514 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic unfrozen transition state PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.005261 -0.002574 -0.006631 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.222712806657E-01 A.U. after 17 cycles NFock= 16 Conv=0.63D-08 -V/T= 1.0007 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 -0.001406926 -0.002492266 -0.001760704 2 6 -0.000565739 0.005753010 -0.002483389 3 6 0.001164300 -0.000685788 0.003112125 4 6 -0.001334242 0.001085566 0.000175315 5 6 -0.001533236 -0.001058743 -0.000454131 6 6 0.002039924 -0.000176766 0.004864902 7 6 0.003248466 -0.004198796 -0.000987957 8 6 -0.005184975 -0.009915474 0.006580438 9 1 0.000009318 -0.000085168 -0.000317590 10 1 0.000015199 -0.000127818 0.000117849 11 1 0.000010430 0.000138935 0.000105240 12 1 -0.000159848 0.000114114 0.000165551 13 1 -0.000861904 -0.002027974 -0.004925124 14 1 -0.002363479 0.005113602 0.001287611 15 1 -0.001235464 0.002991457 -0.007428544 16 1 0.001019925 -0.001140974 0.001816648 17 16 0.006012857 0.006110449 -0.001241124 18 8 0.001747272 -0.000448245 -0.000486450 19 8 -0.000621878 0.001050881 0.001859337 ------------------------------------------------------------------- Cartesian Forces: Max 0.009915474 RMS 0.002997330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008354470 RMS 0.001640713 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04152 0.00359 0.00652 0.01130 0.01215 Eigenvalues --- 0.01299 0.01389 0.01852 0.02284 0.02349 Eigenvalues --- 0.02508 0.02689 0.02764 0.02958 0.03312 Eigenvalues --- 0.03514 0.03745 0.03888 0.04771 0.05373 Eigenvalues --- 0.05599 0.05994 0.06204 0.07190 0.08828 Eigenvalues --- 0.10911 0.11125 0.11177 0.11418 0.12285 Eigenvalues --- 0.15093 0.15451 0.16306 0.23061 0.25582 Eigenvalues --- 0.25696 0.26192 0.26493 0.27019 0.27122 Eigenvalues --- 0.27792 0.28133 0.37764 0.39261 0.46427 Eigenvalues --- 0.49371 0.51385 0.52340 0.53400 0.53953 Eigenvalues --- 0.68225 Eigenvectors required to have negative eigenvalues: R18 R15 D23 D20 D13 1 0.65258 0.41893 0.27074 0.26930 -0.18352 D10 A31 A30 D50 D14 1 -0.17974 -0.15047 -0.14105 -0.12919 -0.12133 RFO step: Lambda0=3.058426002D-06 Lambda=-1.29170836D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.627 Iteration 1 RMS(Cart)= 0.06717307 RMS(Int)= 0.00595267 Iteration 2 RMS(Cart)= 0.00796939 RMS(Int)= 0.00082459 Iteration 3 RMS(Cart)= 0.00001660 RMS(Int)= 0.00082452 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73349 0.00317 0.00000 0.00980 0.00953 2.74301 R2 2.74688 0.00146 0.00000 0.00714 0.00713 2.75400 R3 2.64147 -0.00071 0.00000 -0.01657 -0.01635 2.62512 R4 2.77079 0.00042 0.00000 0.00513 0.00501 2.77580 R5 2.58762 -0.00138 0.00000 -0.00507 -0.00538 2.58224 R6 2.56068 -0.00108 0.00000 -0.00562 -0.00562 2.55506 R7 2.06116 -0.00009 0.00000 -0.00020 -0.00020 2.06097 R8 2.72793 0.00071 0.00000 0.00862 0.00876 2.73669 R9 2.05804 -0.00002 0.00000 0.00042 0.00042 2.05846 R10 2.56718 -0.00157 0.00000 -0.00711 -0.00697 2.56022 R11 2.05834 -0.00005 0.00000 0.00034 0.00034 2.05868 R12 2.06237 -0.00010 0.00000 -0.00058 -0.00058 2.06179 R13 2.07476 -0.00024 0.00000 -0.00731 -0.00731 2.06745 R14 2.06399 0.00012 0.00000 -0.00326 -0.00326 2.06073 R15 3.99697 0.00010 0.00000 0.07623 0.07552 4.07249 R16 2.05045 -0.00064 0.00000 0.00401 0.00401 2.05445 R17 2.04086 -0.00168 0.00000 -0.00242 -0.00242 2.03844 R18 5.33446 -0.00835 0.00000 -0.25438 -0.25368 5.08078 R19 2.69352 -0.00054 0.00000 -0.00067 -0.00067 2.69286 R20 2.70703 -0.00080 0.00000 -0.00020 -0.00020 2.70684 A1 2.05640 -0.00007 0.00000 0.00376 0.00352 2.05992 A2 2.16407 -0.00059 0.00000 -0.02342 -0.02405 2.14002 A3 2.05692 0.00062 0.00000 0.01895 0.01980 2.07672 A4 2.05061 -0.00071 0.00000 -0.00331 -0.00294 2.04766 A5 2.17593 0.00016 0.00000 -0.01172 -0.01275 2.16318 A6 2.05145 0.00051 0.00000 0.01411 0.01466 2.06611 A7 2.13239 -0.00002 0.00000 -0.00162 -0.00191 2.13048 A8 2.03880 -0.00006 0.00000 -0.00092 -0.00080 2.03800 A9 2.11142 0.00008 0.00000 0.00283 0.00297 2.11438 A10 2.09396 0.00074 0.00000 0.00411 0.00404 2.09800 A11 2.12472 -0.00023 0.00000 0.00123 0.00125 2.12598 A12 2.06450 -0.00051 0.00000 -0.00534 -0.00531 2.05919 A13 2.09613 0.00050 0.00000 0.00245 0.00255 2.09868 A14 2.06491 -0.00038 0.00000 -0.00486 -0.00491 2.06000 A15 2.12213 -0.00011 0.00000 0.00242 0.00236 2.12450 A16 2.13390 -0.00043 0.00000 -0.00505 -0.00516 2.12874 A17 2.04524 0.00009 0.00000 -0.00245 -0.00239 2.04286 A18 2.10309 0.00034 0.00000 0.00754 0.00758 2.11068 A19 2.01049 0.00113 0.00000 0.02957 0.02907 2.03956 A20 2.11681 0.00102 0.00000 0.02345 0.02050 2.13731 A21 1.89895 -0.00347 0.00000 -0.07875 -0.07884 1.82011 A22 1.95088 -0.00062 0.00000 0.00070 0.00024 1.95112 A23 1.79982 0.00175 0.00000 0.03189 0.03441 1.83423 A24 1.61117 -0.00045 0.00000 -0.03092 -0.03204 1.57913 A25 2.07017 0.00031 0.00000 -0.00441 -0.00478 2.06539 A26 2.20688 0.00060 0.00000 0.02692 0.02584 2.23272 A27 1.58819 -0.00068 0.00000 0.01180 0.00972 1.59790 A28 2.00463 -0.00101 0.00000 -0.02680 -0.02820 1.97643 A29 2.08173 0.00184 0.00000 0.03231 0.03242 2.11416 A30 1.13294 0.00068 0.00000 0.03490 0.03589 1.16883 A31 1.28213 0.00200 0.00000 0.02119 0.01877 1.30090 A32 1.97355 -0.00007 0.00000 0.00779 0.00839 1.98193 A33 1.79541 -0.00065 0.00000 -0.00984 -0.00957 1.78585 A34 2.21106 0.00078 0.00000 0.02239 0.02299 2.23406 A35 1.73168 -0.00168 0.00000 -0.03241 -0.03249 1.69919 A36 2.22185 0.00029 0.00000 -0.00034 -0.00063 2.22122 D1 0.01054 0.00049 0.00000 0.02151 0.02228 0.03281 D2 -3.01868 0.00089 0.00000 0.03053 0.03185 -2.98683 D3 3.03399 0.00015 0.00000 0.01562 0.01658 3.05057 D4 0.00478 0.00055 0.00000 0.02464 0.02615 0.03093 D5 -0.06630 -0.00028 0.00000 -0.01055 -0.01119 -0.07749 D6 3.12198 -0.00034 0.00000 -0.01195 -0.01222 3.10976 D7 -3.09714 0.00013 0.00000 -0.00216 -0.00272 -3.09986 D8 0.09114 0.00006 0.00000 -0.00356 -0.00375 0.08739 D9 -2.66420 -0.00213 0.00000 -0.06378 -0.06243 -2.72664 D10 1.17624 -0.00417 0.00000 -0.14368 -0.14365 1.03259 D11 -0.65423 -0.00162 0.00000 -0.05959 -0.05697 -0.71120 D12 0.35922 -0.00252 0.00000 -0.07063 -0.06924 0.28998 D13 -2.08352 -0.00456 0.00000 -0.15053 -0.15045 -2.23398 D14 2.36919 -0.00201 0.00000 -0.06643 -0.06378 2.30541 D15 0.05040 -0.00045 0.00000 -0.02081 -0.02116 0.02924 D16 -3.12754 -0.00019 0.00000 -0.01179 -0.01178 -3.13932 D17 3.08778 -0.00084 0.00000 -0.03079 -0.03192 3.05587 D18 -0.09015 -0.00058 0.00000 -0.02177 -0.02254 -0.11269 D19 2.61464 0.00365 0.00000 0.10176 0.10147 2.71610 D20 -0.58910 0.00172 0.00000 0.01211 0.01230 -0.57680 D21 0.44148 0.00177 0.00000 0.05660 0.05752 0.49900 D22 -0.41452 0.00413 0.00000 0.11182 0.11219 -0.30233 D23 2.66492 0.00219 0.00000 0.02217 0.02303 2.68794 D24 -2.58768 0.00225 0.00000 0.06665 0.06824 -2.51944 D25 -0.05756 0.00012 0.00000 0.00757 0.00746 -0.05011 D26 3.08738 0.00023 0.00000 0.01062 0.01080 3.09817 D27 3.12186 -0.00015 0.00000 -0.00174 -0.00224 3.11962 D28 -0.01638 -0.00004 0.00000 0.00131 0.00110 -0.01528 D29 0.00111 0.00007 0.00000 0.00439 0.00470 0.00581 D30 3.13796 0.00013 0.00000 0.00566 0.00584 -3.13939 D31 3.13947 -0.00003 0.00000 0.00145 0.00150 3.14097 D32 -0.00687 0.00002 0.00000 0.00273 0.00264 -0.00423 D33 0.06180 0.00001 0.00000 -0.00285 -0.00275 0.05905 D34 -3.12799 0.00006 0.00000 -0.00167 -0.00196 -3.12995 D35 -3.07489 -0.00005 0.00000 -0.00414 -0.00391 -3.07880 D36 0.01851 0.00001 0.00000 -0.00297 -0.00312 0.01539 D37 0.58831 0.00212 0.00000 0.07074 0.07212 0.66043 D38 -1.56590 0.00063 0.00000 0.04027 0.04137 -1.52453 D39 2.26286 0.00091 0.00000 0.04324 0.04400 2.30686 D40 2.73082 0.00268 0.00000 0.08387 0.08459 2.81541 D41 0.57661 0.00119 0.00000 0.05340 0.05384 0.63045 D42 -1.87781 0.00148 0.00000 0.05637 0.05647 -1.82135 D43 -1.58020 0.00217 0.00000 0.08080 0.08032 -1.49988 D44 2.54877 0.00068 0.00000 0.05032 0.04957 2.59835 D45 0.09435 0.00096 0.00000 0.05329 0.05220 0.14655 D46 -0.55570 -0.00243 0.00000 -0.07018 -0.07079 -0.62649 D47 1.30789 -0.00121 0.00000 -0.04777 -0.04831 1.25958 D48 -2.31480 -0.00242 0.00000 -0.07096 -0.07114 -2.38594 D49 -2.71946 -0.00307 0.00000 -0.08582 -0.08569 -2.80516 D50 -0.85588 -0.00185 0.00000 -0.06341 -0.06321 -0.91909 D51 1.80462 -0.00306 0.00000 -0.08660 -0.08604 1.71858 D52 1.71991 -0.00158 0.00000 -0.05896 -0.05932 1.66059 D53 -2.69969 -0.00035 0.00000 -0.03655 -0.03683 -2.73653 D54 -0.03919 -0.00156 0.00000 -0.05974 -0.05966 -0.09886 Item Value Threshold Converged? Maximum Force 0.008354 0.000450 NO RMS Force 0.001641 0.000300 NO Maximum Displacement 0.292833 0.001800 NO RMS Displacement 0.070853 0.001200 NO Predicted change in Energy=-7.224063D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734783 -0.631621 -0.308044 2 6 0 0.812710 0.817791 -0.297929 3 6 0 2.104814 1.421070 0.054428 4 6 0 3.196467 0.671430 0.327296 5 6 0 3.103542 -0.773731 0.339157 6 6 0 1.924177 -1.383957 0.070398 7 6 0 -0.455163 -1.315984 -0.521178 8 6 0 -0.265940 1.640979 -0.459450 9 1 0 2.152635 2.510616 0.061350 10 1 0 4.162448 1.123315 0.549179 11 1 0 4.004520 -1.342825 0.565385 12 1 0 1.838900 -2.471548 0.086847 13 1 0 -0.515867 -2.335709 -0.129496 14 1 0 -1.044481 -1.195990 -1.430835 15 1 0 -0.212061 2.647927 -0.053134 16 1 0 -1.145991 1.470639 -1.059515 17 16 0 -1.919397 -0.197441 0.596496 18 8 0 -2.026587 -0.601699 1.958739 19 8 0 -2.983233 -0.053559 -0.351823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451541 0.000000 3 C 2.494376 1.468889 0.000000 4 C 2.856832 2.468730 1.352080 0.000000 5 C 2.459691 2.861246 2.428102 1.448195 0.000000 6 C 1.457356 2.493736 2.810882 2.430912 1.354809 7 C 1.389155 2.492055 3.791605 4.243127 3.701161 8 C 2.487787 1.366460 2.435756 3.680660 4.221612 9 H 3.467047 2.188638 1.090617 2.131411 3.430500 10 H 3.945062 3.468671 2.137122 1.089289 2.182699 11 H 3.458304 3.949838 3.392502 2.183314 1.089408 12 H 2.181821 3.467112 3.901824 3.432071 2.132032 13 H 2.121301 3.426084 4.584232 4.799268 3.969827 14 H 2.178291 2.964448 4.355809 4.956201 4.529599 15 H 3.423000 2.111747 2.623864 3.958450 4.780675 16 H 2.919164 2.200621 3.436723 4.628058 5.005198 17 S 2.837495 3.048787 4.371235 5.196102 5.062435 18 O 3.572725 3.894754 4.978601 5.618074 5.382459 19 O 3.762940 3.895040 5.312984 6.259034 6.168057 6 7 8 9 10 6 C 0.000000 7 C 2.452722 0.000000 8 C 3.771948 2.963654 0.000000 9 H 3.901278 4.667207 2.622405 0.000000 10 H 3.394922 5.330870 4.571206 2.490367 0.000000 11 H 2.138815 4.590220 5.309445 4.304943 2.471244 12 H 1.091053 2.639650 4.652061 4.992097 4.305306 13 H 2.626710 1.094047 3.998172 5.535719 5.857651 14 H 3.331961 1.090490 3.098082 5.117333 6.034214 15 H 4.564522 3.998844 1.087170 2.371445 4.671568 16 H 4.341814 2.921013 1.078695 3.635771 5.557702 17 S 4.056804 2.155067 2.688631 4.919493 6.223783 18 O 4.448179 3.021517 3.738599 5.545492 6.577742 19 O 5.102049 2.830819 3.204173 5.755246 7.297780 11 12 13 14 15 11 H 0.000000 12 H 2.488559 0.000000 13 H 4.680019 2.368583 0.000000 14 H 5.431286 3.499185 1.808832 0.000000 15 H 5.838512 5.516798 4.993471 4.167335 0.000000 16 H 6.089634 5.075880 3.968662 2.694270 1.808600 17 S 6.033711 4.422228 2.658788 2.423355 3.381292 18 O 6.234177 4.684262 3.106412 3.578676 4.230863 19 O 7.164648 5.412215 3.368314 2.495631 3.881576 16 17 18 19 16 H 0.000000 17 S 2.474474 0.000000 18 O 3.765620 1.424998 0.000000 19 O 2.489873 1.432396 2.560141 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.660832 -0.533667 -0.548526 2 6 0 0.843279 0.881686 -0.283083 3 6 0 2.150207 1.307542 0.234817 4 6 0 3.164291 0.434692 0.429463 5 6 0 2.965798 -0.978955 0.185597 6 6 0 1.765124 -1.435101 -0.245472 7 6 0 -0.559391 -1.071145 -0.938298 8 6 0 -0.159756 1.806885 -0.354791 9 1 0 2.276693 2.372492 0.433128 10 1 0 4.144121 0.760935 0.775943 11 1 0 3.806303 -1.650797 0.355856 12 1 0 1.599983 -2.498974 -0.422393 13 1 0 -0.719555 -2.133782 -0.733142 14 1 0 -1.077953 -0.750782 -1.842527 15 1 0 -0.059249 2.722748 0.222299 16 1 0 -1.008951 1.813911 -1.019923 17 16 0 -2.007909 -0.039968 0.279400 18 8 0 -2.232681 -0.658215 1.543467 19 8 0 -2.994464 0.349730 -0.683202 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1090796 0.6276831 0.5643150 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8903792940 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic unfrozen transition state PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000553 -0.003725 -0.007819 Ang= 0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.152944720361E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-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 0.000969503 -0.000771641 -0.001270839 2 6 0.002099650 0.001895938 -0.001554558 3 6 -0.002575902 -0.000100318 0.001903674 4 6 0.000506234 -0.001907985 0.000696067 5 6 0.000781376 0.001581829 0.000027833 6 6 -0.001787538 -0.000003728 0.002671912 7 6 0.002352123 -0.004032789 -0.000829410 8 6 -0.002340771 -0.003793392 0.005073974 9 1 -0.000004383 -0.000110387 -0.000426253 10 1 0.000015461 -0.000108634 -0.000000039 11 1 -0.000053148 0.000131231 0.000165902 12 1 -0.000119224 0.000118532 0.000196253 13 1 -0.000829474 -0.001365907 -0.003844343 14 1 -0.001623242 0.004097848 0.001021981 15 1 -0.002303803 0.001440271 -0.004747159 16 1 0.001157052 -0.001661578 -0.000361255 17 16 0.002769454 0.003780741 -0.000026554 18 8 0.002021886 0.000049351 -0.000562180 19 8 -0.001035255 0.000760617 0.001864993 ------------------------------------------------------------------- Cartesian Forces: Max 0.005073974 RMS 0.001935533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004842543 RMS 0.001176960 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04149 0.00420 0.00579 0.01138 0.01215 Eigenvalues --- 0.01369 0.01397 0.01860 0.02293 0.02405 Eigenvalues --- 0.02514 0.02694 0.02763 0.02960 0.03330 Eigenvalues --- 0.03536 0.03750 0.03868 0.04832 0.05428 Eigenvalues --- 0.05620 0.06000 0.06191 0.07190 0.08837 Eigenvalues --- 0.10911 0.11083 0.11171 0.11419 0.12037 Eigenvalues --- 0.15089 0.15445 0.16278 0.23129 0.25582 Eigenvalues --- 0.25698 0.26187 0.26496 0.27012 0.27109 Eigenvalues --- 0.27793 0.28133 0.37473 0.39287 0.46367 Eigenvalues --- 0.49372 0.51386 0.52295 0.53398 0.53954 Eigenvalues --- 0.68194 Eigenvectors required to have negative eigenvalues: R18 R15 D23 D20 D13 1 -0.64170 -0.42044 -0.27250 -0.27118 0.19172 D10 A31 A30 D50 D14 1 0.18953 0.15359 0.13442 0.13295 0.12443 RFO step: Lambda0=9.850696491D-06 Lambda=-8.76759088D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.687 Iteration 1 RMS(Cart)= 0.07759126 RMS(Int)= 0.00599752 Iteration 2 RMS(Cart)= 0.00812596 RMS(Int)= 0.00093194 Iteration 3 RMS(Cart)= 0.00001807 RMS(Int)= 0.00093187 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00093187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74301 0.00088 0.00000 0.00946 0.00920 2.75222 R2 2.75400 -0.00058 0.00000 -0.00453 -0.00451 2.74949 R3 2.62512 0.00012 0.00000 -0.00899 -0.00829 2.61683 R4 2.77580 -0.00150 0.00000 -0.00841 -0.00858 2.76721 R5 2.58224 0.00031 0.00000 0.00412 0.00337 2.58561 R6 2.55506 0.00110 0.00000 0.00759 0.00755 2.56261 R7 2.06097 -0.00011 0.00000 -0.00058 -0.00058 2.06039 R8 2.73669 -0.00133 0.00000 -0.00355 -0.00340 2.73329 R9 2.05846 -0.00003 0.00000 0.00011 0.00011 2.05857 R10 2.56022 0.00068 0.00000 0.00604 0.00623 2.56645 R11 2.05868 -0.00008 0.00000 -0.00015 -0.00015 2.05853 R12 2.06179 -0.00011 0.00000 -0.00086 -0.00086 2.06094 R13 2.06745 -0.00006 0.00000 -0.00691 -0.00691 2.06054 R14 2.06073 0.00048 0.00000 -0.00170 -0.00170 2.05903 R15 4.07249 0.00090 0.00000 0.07935 0.07864 4.15112 R16 2.05445 -0.00055 0.00000 0.00170 0.00170 2.05616 R17 2.03844 -0.00048 0.00000 0.00067 0.00067 2.03911 R18 5.08078 -0.00484 0.00000 -0.25084 -0.25014 4.83064 R19 2.69286 -0.00070 0.00000 -0.00111 -0.00111 2.69175 R20 2.70684 -0.00039 0.00000 -0.00025 -0.00025 2.70659 A1 2.05992 0.00012 0.00000 0.00331 0.00284 2.06276 A2 2.14002 -0.00006 0.00000 -0.02171 -0.02206 2.11796 A3 2.07672 -0.00012 0.00000 0.01673 0.01745 2.09417 A4 2.04766 -0.00012 0.00000 0.00023 0.00090 2.04857 A5 2.16318 0.00019 0.00000 -0.01491 -0.01660 2.14658 A6 2.06611 -0.00012 0.00000 0.01377 0.01466 2.08077 A7 2.13048 0.00002 0.00000 -0.00281 -0.00320 2.12728 A8 2.03800 -0.00012 0.00000 0.00385 0.00403 2.04203 A9 2.11438 0.00011 0.00000 -0.00090 -0.00070 2.11368 A10 2.09800 0.00018 0.00000 0.00287 0.00276 2.10076 A11 2.12598 0.00002 0.00000 -0.00300 -0.00295 2.12302 A12 2.05919 -0.00020 0.00000 0.00013 0.00019 2.05938 A13 2.09868 -0.00002 0.00000 0.00134 0.00149 2.10016 A14 2.06000 -0.00010 0.00000 0.00051 0.00044 2.06044 A15 2.12450 0.00011 0.00000 -0.00184 -0.00192 2.12258 A16 2.12874 -0.00018 0.00000 -0.00463 -0.00467 2.12407 A17 2.04286 0.00002 0.00000 0.00273 0.00274 2.04559 A18 2.11068 0.00017 0.00000 0.00223 0.00222 2.11290 A19 2.03956 0.00074 0.00000 0.02605 0.02543 2.06498 A20 2.13731 0.00061 0.00000 0.01566 0.01321 2.15052 A21 1.82011 -0.00276 0.00000 -0.08491 -0.08492 1.73519 A22 1.95112 -0.00037 0.00000 0.00258 0.00222 1.95334 A23 1.83423 0.00142 0.00000 0.03451 0.03705 1.87128 A24 1.57913 -0.00016 0.00000 -0.02092 -0.02246 1.55666 A25 2.06539 0.00081 0.00000 0.00694 0.00758 2.07297 A26 2.23272 -0.00010 0.00000 0.01456 0.01239 2.24511 A27 1.59790 -0.00106 0.00000 0.00067 -0.00200 1.59590 A28 1.97643 -0.00081 0.00000 -0.03077 -0.03145 1.94497 A29 2.11416 0.00034 0.00000 -0.01141 -0.01105 2.10311 A30 1.16883 0.00133 0.00000 0.07445 0.07595 1.24478 A31 1.30090 0.00124 0.00000 0.01899 0.01616 1.31706 A32 1.98193 0.00012 0.00000 0.00670 0.00785 1.98979 A33 1.78585 -0.00023 0.00000 0.00473 0.00503 1.79088 A34 2.23406 0.00016 0.00000 -0.00273 -0.00182 2.23223 A35 1.69919 -0.00084 0.00000 -0.00791 -0.00820 1.69099 A36 2.22122 0.00008 0.00000 -0.00554 -0.00617 2.21506 D1 0.03281 0.00023 0.00000 0.01491 0.01575 0.04856 D2 -2.98683 0.00071 0.00000 0.02274 0.02421 -2.96262 D3 3.05057 -0.00035 0.00000 0.00047 0.00148 3.05205 D4 0.03093 0.00012 0.00000 0.00830 0.00993 0.04087 D5 -0.07749 -0.00012 0.00000 -0.00335 -0.00406 -0.08155 D6 3.10976 -0.00034 0.00000 -0.01154 -0.01186 3.09790 D7 -3.09986 0.00044 0.00000 0.01332 0.01288 -3.08698 D8 0.08739 0.00022 0.00000 0.00512 0.00507 0.09246 D9 -2.72664 -0.00141 0.00000 -0.04657 -0.04521 -2.77184 D10 1.03259 -0.00304 0.00000 -0.12696 -0.12652 0.90607 D11 -0.71120 -0.00115 0.00000 -0.04818 -0.04515 -0.75635 D12 0.28998 -0.00199 0.00000 -0.06208 -0.06079 0.22919 D13 -2.23398 -0.00361 0.00000 -0.14248 -0.14210 -2.37608 D14 2.30541 -0.00173 0.00000 -0.06369 -0.06073 2.24469 D15 0.02924 -0.00022 0.00000 -0.01828 -0.01862 0.01061 D16 -3.13932 -0.00015 0.00000 -0.01270 -0.01265 3.13121 D17 3.05587 -0.00065 0.00000 -0.02767 -0.02897 3.02690 D18 -0.11269 -0.00057 0.00000 -0.02210 -0.02300 -0.13569 D19 2.71610 0.00178 0.00000 0.06569 0.06531 2.78142 D20 -0.57680 0.00087 0.00000 -0.01757 -0.01742 -0.59422 D21 0.49900 0.00174 0.00000 0.07608 0.07687 0.57586 D22 -0.30233 0.00226 0.00000 0.07451 0.07486 -0.22747 D23 2.68794 0.00135 0.00000 -0.00875 -0.00787 2.68007 D24 -2.51944 0.00222 0.00000 0.08489 0.08642 -2.43302 D25 -0.05011 0.00009 0.00000 0.00943 0.00925 -0.04086 D26 3.09817 0.00010 0.00000 0.00989 0.01004 3.10822 D27 3.11962 0.00001 0.00000 0.00354 0.00296 3.12258 D28 -0.01528 0.00002 0.00000 0.00400 0.00376 -0.01153 D29 0.00581 0.00003 0.00000 0.00296 0.00329 0.00910 D30 -3.13939 0.00014 0.00000 0.00696 0.00720 -3.13219 D31 3.14097 0.00002 0.00000 0.00251 0.00251 -3.13971 D32 -0.00423 0.00013 0.00000 0.00651 0.00642 0.00219 D33 0.05905 -0.00002 0.00000 -0.00599 -0.00582 0.05323 D34 -3.12995 0.00020 0.00000 0.00252 0.00229 -3.12766 D35 -3.07880 -0.00014 0.00000 -0.01015 -0.00988 -3.08868 D36 0.01539 0.00009 0.00000 -0.00164 -0.00177 0.01362 D37 0.66043 0.00170 0.00000 0.07634 0.07795 0.73838 D38 -1.52453 0.00112 0.00000 0.07310 0.07442 -1.45011 D39 2.30686 0.00112 0.00000 0.07050 0.07130 2.37815 D40 2.81541 0.00188 0.00000 0.08105 0.08184 2.89725 D41 0.63045 0.00129 0.00000 0.07781 0.07830 0.70875 D42 -1.82135 0.00129 0.00000 0.07522 0.07518 -1.74617 D43 -1.49988 0.00161 0.00000 0.08177 0.08152 -1.41836 D44 2.59835 0.00103 0.00000 0.07853 0.07798 2.67633 D45 0.14655 0.00103 0.00000 0.07594 0.07486 0.22141 D46 -0.62649 -0.00201 0.00000 -0.08255 -0.08298 -0.70947 D47 1.25958 -0.00095 0.00000 -0.06005 -0.06115 1.19843 D48 -2.38594 -0.00208 0.00000 -0.09100 -0.09146 -2.47739 D49 -2.80516 -0.00238 0.00000 -0.08658 -0.08599 -2.89115 D50 -0.91909 -0.00132 0.00000 -0.06408 -0.06415 -0.98325 D51 1.71858 -0.00245 0.00000 -0.09503 -0.09446 1.62412 D52 1.66059 -0.00199 0.00000 -0.09123 -0.09063 1.56996 D53 -2.73653 -0.00093 0.00000 -0.06874 -0.06880 -2.80533 D54 -0.09886 -0.00206 0.00000 -0.09968 -0.09911 -0.19796 Item Value Threshold Converged? Maximum Force 0.004843 0.000450 NO RMS Force 0.001177 0.000300 NO Maximum Displacement 0.409432 0.001800 NO RMS Displacement 0.081062 0.001200 NO Predicted change in Energy=-5.172685D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741272 -0.660723 -0.352345 2 6 0 0.798126 0.794299 -0.323862 3 6 0 2.068176 1.411018 0.064648 4 6 0 3.159410 0.668504 0.375806 5 6 0 3.083768 -0.775902 0.380798 6 6 0 1.921590 -1.402905 0.063527 7 6 0 -0.444021 -1.330594 -0.605182 8 6 0 -0.304311 1.586435 -0.494877 9 1 0 2.106863 2.500599 0.074263 10 1 0 4.110866 1.131586 0.634585 11 1 0 3.980579 -1.334987 0.644981 12 1 0 1.847634 -2.490924 0.076013 13 1 0 -0.531148 -2.367983 -0.280860 14 1 0 -1.077120 -1.119168 -1.466401 15 1 0 -0.272484 2.612936 -0.135461 16 1 0 -1.168324 1.413217 -1.117635 17 16 0 -1.802782 -0.141842 0.646233 18 8 0 -1.809925 -0.523729 2.018479 19 8 0 -2.941892 0.029867 -0.204839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456410 0.000000 3 C 2.495329 1.464346 0.000000 4 C 2.853846 2.465973 1.356074 0.000000 5 C 2.457244 2.861160 2.431871 1.446394 0.000000 6 C 1.454969 2.497989 2.817739 2.433198 1.358106 7 C 1.384766 2.477346 3.778392 4.235971 3.704745 8 C 2.482595 1.368244 2.443877 3.687554 4.222147 9 H 3.469984 2.186952 1.090311 2.134328 3.432750 10 H 3.942152 3.465059 2.139040 1.089349 2.181249 11 H 3.455777 3.949750 3.396264 2.181914 1.089329 12 H 2.181092 3.471895 3.908186 3.434038 2.135936 13 H 2.130470 3.430575 4.599642 4.824073 4.005013 14 H 2.181248 2.912610 4.317272 4.953553 4.565410 15 H 3.433887 2.118759 2.638814 3.977450 4.797413 16 H 2.921207 2.209086 3.445683 4.638345 5.011769 17 S 2.781836 2.929533 4.211167 5.035190 4.934659 18 O 3.485425 3.745089 4.753984 5.367875 5.166606 19 O 3.750250 3.819196 5.203939 6.162053 6.107440 6 7 8 9 10 6 C 0.000000 7 C 2.459373 0.000000 8 C 3.768634 2.922455 0.000000 9 H 3.907914 4.652602 2.640716 0.000000 10 H 3.397452 5.324129 4.579996 2.490821 0.000000 11 H 2.140592 4.597827 5.309827 4.306768 2.470033 12 H 1.090601 2.657456 4.645604 4.998251 4.307760 13 H 2.658176 1.090391 3.966696 5.548722 5.885008 14 H 3.378380 1.089593 2.976807 5.061039 6.032847 15 H 4.580452 3.975109 1.088071 2.391212 4.690536 16 H 4.344336 2.883700 1.079051 3.651010 5.569510 17 S 3.975019 2.196680 2.556264 4.753417 6.049214 18 O 4.303370 3.065995 3.610626 5.316744 6.301666 19 O 5.077235 2.872367 3.076338 5.627819 7.187477 11 12 13 14 15 11 H 0.000000 12 H 2.491861 0.000000 13 H 4.720163 2.408542 0.000000 14 H 5.484964 3.579796 1.806415 0.000000 15 H 5.855230 5.530733 4.989750 4.043197 0.000000 16 H 6.096773 5.075738 3.924750 2.557915 1.790676 17 S 5.905155 4.378227 2.726217 2.438231 3.246792 18 O 6.006211 4.584841 3.213021 3.610532 4.103882 19 O 7.106731 5.419671 3.401052 2.527686 3.715212 16 17 18 19 16 H 0.000000 17 S 2.435565 0.000000 18 O 3.741473 1.424411 0.000000 19 O 2.427426 1.432264 2.555574 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.652361 -0.555152 -0.609067 2 6 0 0.778225 0.871109 -0.342476 3 6 0 2.047855 1.342517 0.214410 4 6 0 3.078056 0.497010 0.464896 5 6 0 2.931733 -0.922975 0.231896 6 6 0 1.764300 -1.422159 -0.250149 7 6 0 -0.544542 -1.105419 -1.035922 8 6 0 -0.270151 1.744013 -0.447542 9 1 0 2.139023 2.412644 0.402277 10 1 0 4.031423 0.856323 0.850467 11 1 0 3.780314 -1.568776 0.454358 12 1 0 1.636574 -2.492160 -0.418059 13 1 0 -0.703917 -2.174078 -0.889229 14 1 0 -1.107117 -0.723390 -1.887260 15 1 0 -0.212459 2.697025 0.074316 16 1 0 -1.097699 1.722826 -1.139688 17 16 0 -1.924750 -0.051516 0.309336 18 8 0 -2.042941 -0.644612 1.598993 19 8 0 -2.994206 0.319635 -0.568098 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0714633 0.6544769 0.5922958 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5947031419 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic unfrozen transition state PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.008489 -0.006298 -0.009609 Ang= 1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.102443115152E-01 A.U. after 18 cycles NFock= 17 Conv=0.44D-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 0.002194849 0.003002015 -0.001354677 2 6 0.002726506 -0.002474800 -0.001797720 3 6 0.000425639 -0.001777462 0.002393273 4 6 -0.001986820 0.000281482 -0.000198233 5 6 -0.001996220 -0.000235217 -0.000423610 6 6 0.001295955 0.001440165 0.002170551 7 6 -0.000862454 -0.001666796 0.001192379 8 6 -0.002217228 -0.000935882 0.004973209 9 1 0.000005118 -0.000154585 -0.000354758 10 1 -0.000026141 -0.000079338 -0.000104242 11 1 -0.000101875 0.000087997 0.000102180 12 1 -0.000012805 0.000141963 0.000033205 13 1 -0.000658268 -0.000939602 -0.002835632 14 1 -0.000648317 0.002662171 0.000752466 15 1 -0.001764375 0.000261395 -0.002215223 16 1 0.001484634 -0.002235303 -0.002256657 17 16 0.000886232 0.002020321 -0.001792139 18 8 0.002488647 0.000490237 -0.000062606 19 8 -0.001233077 0.000111239 0.001778232 ------------------------------------------------------------------- Cartesian Forces: Max 0.004973209 RMS 0.001627525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003171622 RMS 0.000944503 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04152 0.00373 0.00529 0.01138 0.01216 Eigenvalues --- 0.01365 0.01457 0.01871 0.02290 0.02385 Eigenvalues --- 0.02569 0.02705 0.02763 0.02960 0.03345 Eigenvalues --- 0.03558 0.03754 0.03855 0.04904 0.05479 Eigenvalues --- 0.05641 0.05984 0.06171 0.07182 0.08853 Eigenvalues --- 0.10909 0.11011 0.11175 0.11468 0.11820 Eigenvalues --- 0.15083 0.15442 0.16237 0.23172 0.25581 Eigenvalues --- 0.25699 0.26181 0.26496 0.27005 0.27094 Eigenvalues --- 0.27792 0.28134 0.37179 0.39299 0.46237 Eigenvalues --- 0.49372 0.51387 0.52247 0.53395 0.53955 Eigenvalues --- 0.68198 Eigenvectors required to have negative eigenvalues: R18 R15 D20 D23 D10 1 -0.65491 -0.41265 -0.27485 -0.27483 0.18567 D13 A31 A30 D50 D11 1 0.18500 0.15796 0.13692 0.12856 0.12308 RFO step: Lambda0=1.767140896D-05 Lambda=-6.21087015D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.872 Iteration 1 RMS(Cart)= 0.10671108 RMS(Int)= 0.00540642 Iteration 2 RMS(Cart)= 0.00682962 RMS(Int)= 0.00123654 Iteration 3 RMS(Cart)= 0.00001449 RMS(Int)= 0.00123649 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75222 -0.00299 0.00000 -0.01334 -0.01365 2.73857 R2 2.74949 -0.00042 0.00000 0.00820 0.00821 2.75770 R3 2.61683 0.00141 0.00000 -0.00207 -0.00103 2.61579 R4 2.76721 -0.00111 0.00000 0.00262 0.00236 2.76957 R5 2.58561 0.00107 0.00000 0.00580 0.00475 2.59035 R6 2.56261 -0.00227 0.00000 -0.01236 -0.01238 2.55022 R7 2.06039 -0.00016 0.00000 -0.00051 -0.00051 2.05988 R8 2.73329 -0.00103 0.00000 0.00896 0.00921 2.74250 R9 2.05857 -0.00008 0.00000 0.00055 0.00055 2.05913 R10 2.56645 -0.00252 0.00000 -0.01322 -0.01295 2.55350 R11 2.05853 -0.00010 0.00000 0.00028 0.00028 2.05882 R12 2.06094 -0.00014 0.00000 -0.00064 -0.00064 2.06029 R13 2.06054 0.00010 0.00000 -0.00638 -0.00638 2.05416 R14 2.05903 0.00030 0.00000 -0.00168 -0.00168 2.05735 R15 4.15112 -0.00042 0.00000 0.08829 0.08739 4.23851 R16 2.05616 -0.00054 0.00000 -0.00162 -0.00162 2.05454 R17 2.03911 0.00047 0.00000 0.00556 0.00556 2.04467 R18 4.83064 -0.00317 0.00000 -0.21199 -0.21112 4.61952 R19 2.69175 -0.00020 0.00000 0.00020 0.00020 2.69195 R20 2.70659 -0.00006 0.00000 -0.00083 -0.00083 2.70575 A1 2.06276 -0.00001 0.00000 0.00194 0.00131 2.06407 A2 2.11796 0.00010 0.00000 -0.01875 -0.01977 2.09819 A3 2.09417 -0.00017 0.00000 0.01299 0.01419 2.10836 A4 2.04857 0.00006 0.00000 0.00449 0.00552 2.05409 A5 2.14658 -0.00022 0.00000 -0.02361 -0.02638 2.12020 A6 2.08077 0.00011 0.00000 0.01776 0.01933 2.10010 A7 2.12728 0.00003 0.00000 -0.00556 -0.00612 2.12116 A8 2.04203 -0.00011 0.00000 -0.00144 -0.00117 2.04086 A9 2.11368 0.00008 0.00000 0.00699 0.00729 2.12096 A10 2.10076 0.00002 0.00000 0.00294 0.00284 2.10360 A11 2.12302 0.00004 0.00000 0.00302 0.00307 2.12609 A12 2.05938 -0.00006 0.00000 -0.00594 -0.00590 2.05348 A13 2.10016 -0.00009 0.00000 0.00215 0.00238 2.10254 A14 2.06044 0.00000 0.00000 -0.00581 -0.00593 2.05451 A15 2.12258 0.00008 0.00000 0.00366 0.00354 2.12612 A16 2.12407 -0.00002 0.00000 -0.00516 -0.00525 2.11882 A17 2.04559 -0.00001 0.00000 -0.00233 -0.00233 2.04326 A18 2.11290 0.00003 0.00000 0.00794 0.00793 2.12083 A19 2.06498 0.00015 0.00000 0.02393 0.02378 2.08876 A20 2.15052 0.00032 0.00000 0.01027 0.00755 2.15807 A21 1.73519 -0.00118 0.00000 -0.08380 -0.08418 1.65101 A22 1.95334 -0.00017 0.00000 0.00188 0.00171 1.95505 A23 1.87128 0.00099 0.00000 0.04075 0.04359 1.91488 A24 1.55666 -0.00029 0.00000 -0.02352 -0.02523 1.53144 A25 2.07297 0.00058 0.00000 0.01757 0.01781 2.09078 A26 2.24511 -0.00070 0.00000 -0.01016 -0.01359 2.23152 A27 1.59590 -0.00037 0.00000 -0.01341 -0.01737 1.57853 A28 1.94497 -0.00002 0.00000 -0.02013 -0.01864 1.92633 A29 2.10311 -0.00056 0.00000 -0.05133 -0.05031 2.05280 A30 1.24478 0.00123 0.00000 0.11224 0.11594 1.36071 A31 1.31706 0.00013 0.00000 -0.00195 -0.00600 1.31106 A32 1.98979 0.00037 0.00000 0.01034 0.01132 2.00110 A33 1.79088 0.00012 0.00000 0.02029 0.02081 1.81169 A34 2.23223 -0.00076 0.00000 -0.05136 -0.04999 2.18224 A35 1.69099 0.00040 0.00000 0.04299 0.04314 1.73413 A36 2.21506 -0.00005 0.00000 -0.00851 -0.00946 2.20560 D1 0.04856 -0.00014 0.00000 -0.00269 -0.00179 0.04677 D2 -2.96262 0.00033 0.00000 0.00796 0.00950 -2.95312 D3 3.05205 -0.00086 0.00000 -0.03320 -0.03197 3.02008 D4 0.04087 -0.00039 0.00000 -0.02255 -0.02068 0.02019 D5 -0.08155 0.00008 0.00000 0.01096 0.01010 -0.07145 D6 3.09790 -0.00018 0.00000 -0.00240 -0.00279 3.09511 D7 -3.08698 0.00077 0.00000 0.04362 0.04324 -3.04374 D8 0.09246 0.00051 0.00000 0.03026 0.03036 0.12282 D9 -2.77184 -0.00091 0.00000 -0.04622 -0.04485 -2.81669 D10 0.90607 -0.00150 0.00000 -0.12534 -0.12470 0.78137 D11 -0.75635 -0.00043 0.00000 -0.04267 -0.03916 -0.79551 D12 0.22919 -0.00163 0.00000 -0.07818 -0.07690 0.15229 D13 -2.37608 -0.00222 0.00000 -0.15731 -0.15675 -2.53282 D14 2.24469 -0.00115 0.00000 -0.07464 -0.07120 2.17348 D15 0.01061 0.00011 0.00000 -0.00663 -0.00698 0.00364 D16 3.13121 -0.00001 0.00000 -0.00699 -0.00690 3.12431 D17 3.02690 -0.00037 0.00000 -0.02004 -0.02166 3.00524 D18 -0.13569 -0.00048 0.00000 -0.02040 -0.02159 -0.15728 D19 2.78142 0.00057 0.00000 0.04760 0.04672 2.82813 D20 -0.59422 -0.00026 0.00000 -0.02752 -0.02693 -0.62115 D21 0.57586 0.00126 0.00000 0.11202 0.11270 0.68856 D22 -0.22747 0.00106 0.00000 0.05945 0.05940 -0.16807 D23 2.68007 0.00022 0.00000 -0.01567 -0.01424 2.66583 D24 -2.43302 0.00175 0.00000 0.12387 0.12538 -2.30764 D25 -0.04086 -0.00004 0.00000 0.00823 0.00794 -0.03292 D26 3.10822 -0.00008 0.00000 0.00598 0.00612 3.11433 D27 3.12258 0.00009 0.00000 0.00871 0.00797 3.13055 D28 -0.01153 0.00005 0.00000 0.00646 0.00615 -0.00538 D29 0.00910 -0.00003 0.00000 -0.00011 0.00026 0.00936 D30 -3.13219 0.00009 0.00000 0.00500 0.00531 -3.12688 D31 -3.13971 0.00001 0.00000 0.00210 0.00204 -3.13767 D32 0.00219 0.00013 0.00000 0.00721 0.00709 0.00928 D33 0.05323 -0.00001 0.00000 -0.00972 -0.00946 0.04377 D34 -3.12766 0.00026 0.00000 0.00392 0.00376 -3.12390 D35 -3.08868 -0.00014 0.00000 -0.01502 -0.01472 -3.10340 D36 0.01362 0.00013 0.00000 -0.00138 -0.00150 0.01212 D37 0.73838 0.00080 0.00000 0.08801 0.08934 0.82773 D38 -1.45011 0.00159 0.00000 0.14496 0.14657 -1.30354 D39 2.37815 0.00122 0.00000 0.12794 0.12855 2.50670 D40 2.89725 0.00080 0.00000 0.09094 0.09136 2.98862 D41 0.70875 0.00159 0.00000 0.14789 0.14860 0.85735 D42 -1.74617 0.00122 0.00000 0.13087 0.13057 -1.61559 D43 -1.41836 0.00064 0.00000 0.08982 0.08915 -1.32921 D44 2.67633 0.00143 0.00000 0.14677 0.14638 2.82271 D45 0.22141 0.00106 0.00000 0.12975 0.12836 0.34977 D46 -0.70947 -0.00125 0.00000 -0.10618 -0.10609 -0.81556 D47 1.19843 -0.00068 0.00000 -0.09440 -0.09539 1.10304 D48 -2.47739 -0.00129 0.00000 -0.11672 -0.11684 -2.59424 D49 -2.89115 -0.00145 0.00000 -0.09538 -0.09541 -2.98656 D50 -0.98325 -0.00088 0.00000 -0.08360 -0.08472 -1.06796 D51 1.62412 -0.00149 0.00000 -0.10592 -0.10617 1.51795 D52 1.56996 -0.00218 0.00000 -0.14034 -0.13849 1.43146 D53 -2.80533 -0.00161 0.00000 -0.12857 -0.12780 -2.93312 D54 -0.19796 -0.00221 0.00000 -0.15088 -0.14925 -0.34721 Item Value Threshold Converged? Maximum Force 0.003172 0.000450 NO RMS Force 0.000945 0.000300 NO Maximum Displacement 0.604242 0.001800 NO RMS Displacement 0.108554 0.001200 NO Predicted change in Energy=-4.405942D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746813 -0.676875 -0.416727 2 6 0 0.787885 0.770701 -0.362146 3 6 0 2.030205 1.400051 0.094499 4 6 0 3.104742 0.664890 0.449624 5 6 0 3.045927 -0.785016 0.427420 6 6 0 1.917218 -1.419082 0.040298 7 6 0 -0.440194 -1.329924 -0.700635 8 6 0 -0.337518 1.526821 -0.563941 9 1 0 2.053167 2.489656 0.114948 10 1 0 4.038796 1.128397 0.765892 11 1 0 3.935415 -1.332990 0.736450 12 1 0 1.848806 -2.507168 0.032711 13 1 0 -0.549328 -2.381752 -0.448937 14 1 0 -1.119543 -1.027991 -1.495993 15 1 0 -0.357260 2.563785 -0.237826 16 1 0 -1.157154 1.329633 -1.242192 17 16 0 -1.670274 -0.084751 0.701917 18 8 0 -1.490174 -0.390441 2.081545 19 8 0 -2.921255 0.061760 0.020966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449186 0.000000 3 C 2.494407 1.465593 0.000000 4 C 2.847934 2.457233 1.349521 0.000000 5 C 2.451572 2.853493 2.432498 1.451268 0.000000 6 C 1.459312 2.496498 2.821917 2.433250 1.351255 7 C 1.384219 2.456700 3.766679 4.227168 3.704386 8 C 2.460431 1.370756 2.460838 3.690446 4.216051 9 H 3.466433 2.187090 1.090039 2.132508 3.436086 10 H 3.936336 3.459601 2.135182 1.089642 2.182086 11 H 3.453619 3.942001 3.392852 2.182616 1.089479 12 H 2.183199 3.467836 3.911915 3.437026 2.134175 13 H 2.141874 3.425439 4.609918 4.841660 4.030314 14 H 2.184350 2.856429 4.283219 4.949330 4.594530 15 H 3.428244 2.131188 2.676697 4.007973 4.820653 16 H 2.886617 2.206822 3.457016 4.633345 4.992518 17 S 2.728422 2.811863 4.033254 4.840082 4.775801 18 O 3.365638 3.536867 4.421231 4.989003 4.844381 19 O 3.767211 3.795667 5.129657 6.071257 6.040654 6 7 8 9 10 6 C 0.000000 7 C 2.472715 0.000000 8 C 3.758628 2.861856 0.000000 9 H 3.911814 4.633704 2.665205 0.000000 10 H 3.393705 5.315580 4.591222 2.493888 0.000000 11 H 2.136624 4.605559 5.303536 4.306013 2.463733 12 H 1.090260 2.676420 4.626994 5.001677 4.307080 13 H 2.692570 1.087017 3.915997 5.551717 5.903206 14 H 3.425648 1.088702 2.829727 5.003506 6.031136 15 H 4.594979 3.921994 1.087214 2.437233 4.732134 16 H 4.318794 2.807233 1.081995 3.673370 5.574118 17 S 3.884364 2.242924 2.444545 4.564660 5.836891 18 O 4.103061 3.118592 3.464550 4.971693 5.882799 19 O 5.060048 2.934818 3.027246 5.536099 7.080603 11 12 13 14 15 11 H 0.000000 12 H 2.495572 0.000000 13 H 4.755835 2.449237 0.000000 14 H 5.534386 3.651849 1.803923 0.000000 15 H 5.878871 5.536649 4.953765 3.881355 0.000000 16 H 6.077734 5.038076 3.843577 2.371544 1.780930 17 S 5.743087 4.324334 2.803070 2.454347 3.101913 18 O 5.668747 4.452757 3.354676 3.652755 3.923063 19 O 7.033575 5.417842 3.437673 2.595167 3.591820 16 17 18 19 16 H 0.000000 17 S 2.458320 0.000000 18 O 3.757231 1.424519 0.000000 19 O 2.512990 1.431822 2.549209 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.640197 -0.580704 -0.678335 2 6 0 0.711236 0.847464 -0.442893 3 6 0 1.933674 1.377033 0.167980 4 6 0 2.963855 0.570555 0.498925 5 6 0 2.872844 -0.863301 0.294098 6 6 0 1.758840 -1.409595 -0.241108 7 6 0 -0.539475 -1.156539 -1.117483 8 6 0 -0.379704 1.657696 -0.622739 9 1 0 1.980629 2.454791 0.324248 10 1 0 3.884591 0.962409 0.930221 11 1 0 3.725997 -1.472623 0.590444 12 1 0 1.665708 -2.485972 -0.387416 13 1 0 -0.690159 -2.227192 -1.005224 14 1 0 -1.155435 -0.738806 -1.912068 15 1 0 -0.397535 2.647405 -0.173082 16 1 0 -1.155274 1.570456 -1.372133 17 16 0 -1.833428 -0.052930 0.344859 18 8 0 -1.755566 -0.529669 1.684975 19 8 0 -3.030994 0.214764 -0.392901 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0288332 0.6852614 0.6297047 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6261550646 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic unfrozen transition state PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999588 0.024177 -0.010748 -0.011132 Ang= 3.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.620223558946E-02 A.U. after 18 cycles NFock= 17 Conv=0.52D-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 0.003520274 -0.003393123 -0.000570239 2 6 0.007179847 0.001254774 -0.001547653 3 6 -0.007913367 0.001540842 -0.001394202 4 6 0.004481372 -0.005880964 0.001484906 5 6 0.004217462 0.005035689 0.001820588 6 6 -0.006662209 -0.000772423 -0.002034807 7 6 -0.001385226 0.001075697 0.004117700 8 6 -0.004796354 0.001434366 0.005744440 9 1 -0.000096564 -0.000031306 -0.000083715 10 1 0.000046742 -0.000039676 -0.000028027 11 1 0.000002330 0.000018369 0.000067598 12 1 0.000040723 0.000025437 -0.000184099 13 1 -0.000340487 -0.000473274 -0.001669797 14 1 0.000372764 0.000854961 -0.000007835 15 1 -0.000607208 -0.000132311 -0.000463216 16 1 0.001590349 -0.002545246 -0.001900700 17 16 -0.002524166 0.001333165 -0.004701485 18 8 0.003126217 0.000857695 0.000045703 19 8 -0.000252502 -0.000162670 0.001304840 ------------------------------------------------------------------- Cartesian Forces: Max 0.007913367 RMS 0.002769116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005712170 RMS 0.001158644 Search for a saddle point. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04151 0.00375 0.00520 0.01135 0.01216 Eigenvalues --- 0.01354 0.01468 0.01865 0.02288 0.02377 Eigenvalues --- 0.02576 0.02706 0.02761 0.02961 0.03374 Eigenvalues --- 0.03568 0.03752 0.03840 0.04932 0.05533 Eigenvalues --- 0.05657 0.05950 0.06156 0.07172 0.08956 Eigenvalues --- 0.10819 0.10917 0.11190 0.11519 0.11707 Eigenvalues --- 0.15067 0.15438 0.16158 0.23297 0.25579 Eigenvalues --- 0.25700 0.26173 0.26500 0.26995 0.27073 Eigenvalues --- 0.27792 0.28134 0.36808 0.39303 0.46083 Eigenvalues --- 0.49372 0.51387 0.52179 0.53388 0.53956 Eigenvalues --- 0.68153 Eigenvectors required to have negative eigenvalues: R18 R15 D20 D23 D10 1 -0.68644 -0.39358 -0.27995 -0.27686 0.16920 D13 A31 A30 D11 D14 1 0.16286 0.15832 0.15627 0.12276 0.11642 RFO step: Lambda0=3.654277113D-04 Lambda=-3.83356998D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09388544 RMS(Int)= 0.00487029 Iteration 2 RMS(Cart)= 0.00524728 RMS(Int)= 0.00090043 Iteration 3 RMS(Cart)= 0.00001306 RMS(Int)= 0.00090034 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73857 0.00093 0.00000 0.02926 0.02904 2.76761 R2 2.75770 -0.00283 0.00000 -0.02512 -0.02511 2.73259 R3 2.61579 0.00055 0.00000 -0.01090 -0.01013 2.60567 R4 2.76957 -0.00348 0.00000 -0.03228 -0.03247 2.73710 R5 2.59035 0.00314 0.00000 0.01171 0.01091 2.60126 R6 2.55022 0.00571 0.00000 0.03327 0.03325 2.58347 R7 2.05988 -0.00003 0.00000 -0.00123 -0.00123 2.05865 R8 2.74250 -0.00295 0.00000 -0.02572 -0.02553 2.71697 R9 2.05913 0.00002 0.00000 -0.00078 -0.00078 2.05834 R10 2.55350 0.00495 0.00000 0.03051 0.03071 2.58421 R11 2.05882 0.00001 0.00000 -0.00049 -0.00049 2.05833 R12 2.06029 -0.00003 0.00000 -0.00107 -0.00107 2.05923 R13 2.05416 0.00011 0.00000 -0.00746 -0.00746 2.04670 R14 2.05735 0.00001 0.00000 -0.00316 -0.00316 2.05419 R15 4.23851 -0.00091 0.00000 0.16054 0.15983 4.39834 R16 2.05454 -0.00025 0.00000 -0.00681 -0.00681 2.04772 R17 2.04467 0.00045 0.00000 0.00765 0.00765 2.05232 R18 4.61952 -0.00292 0.00000 -0.07593 -0.07520 4.54432 R19 2.69195 0.00026 0.00000 0.00015 0.00015 2.69210 R20 2.70575 -0.00042 0.00000 -0.00556 -0.00556 2.70019 A1 2.06407 0.00038 0.00000 -0.00255 -0.00305 2.06102 A2 2.09819 -0.00036 0.00000 -0.01650 -0.01738 2.08081 A3 2.10836 -0.00013 0.00000 0.01372 0.01461 2.12297 A4 2.05409 0.00065 0.00000 0.00557 0.00627 2.06036 A5 2.12020 -0.00113 0.00000 -0.02603 -0.02815 2.09205 A6 2.10010 0.00039 0.00000 0.01628 0.01716 2.11726 A7 2.12116 -0.00014 0.00000 -0.00263 -0.00307 2.11809 A8 2.04086 -0.00005 0.00000 0.01211 0.01232 2.05318 A9 2.12096 0.00019 0.00000 -0.00949 -0.00926 2.11170 A10 2.10360 -0.00046 0.00000 -0.00002 -0.00011 2.10349 A11 2.12609 0.00029 0.00000 -0.01082 -0.01077 2.11532 A12 2.05348 0.00018 0.00000 0.01083 0.01087 2.06435 A13 2.10254 -0.00044 0.00000 0.00086 0.00100 2.10354 A14 2.05451 0.00019 0.00000 0.01004 0.00997 2.06448 A15 2.12612 0.00025 0.00000 -0.01092 -0.01100 2.11512 A16 2.11882 0.00001 0.00000 0.00001 -0.00007 2.11875 A17 2.04326 -0.00004 0.00000 0.01018 0.01020 2.05346 A18 2.12083 0.00003 0.00000 -0.00996 -0.00995 2.11088 A19 2.08876 -0.00060 0.00000 0.02461 0.02423 2.11299 A20 2.15807 0.00024 0.00000 0.00293 0.00075 2.15882 A21 1.65101 0.00091 0.00000 -0.03549 -0.03495 1.61606 A22 1.95505 0.00004 0.00000 -0.00007 -0.00009 1.95496 A23 1.91488 0.00080 0.00000 0.02043 0.02131 1.93619 A24 1.53144 -0.00097 0.00000 -0.04957 -0.05052 1.48092 A25 2.09078 0.00021 0.00000 0.02587 0.02670 2.11748 A26 2.23152 -0.00135 0.00000 -0.05608 -0.05776 2.17376 A27 1.57853 0.00091 0.00000 0.00617 0.00505 1.58358 A28 1.92633 0.00093 0.00000 0.02425 0.02509 1.95142 A29 2.05280 -0.00048 0.00000 -0.05534 -0.05543 1.99737 A30 1.36071 -0.00030 0.00000 0.04492 0.04864 1.40935 A31 1.31106 0.00055 0.00000 -0.03051 -0.03294 1.27812 A32 2.00110 -0.00056 0.00000 -0.01358 -0.01767 1.98343 A33 1.81169 0.00045 0.00000 0.03709 0.03825 1.84994 A34 2.18224 -0.00176 0.00000 -0.09650 -0.09666 2.08558 A35 1.73413 0.00076 0.00000 0.08175 0.08223 1.81636 A36 2.20560 0.00066 0.00000 0.01408 0.01485 2.22045 D1 0.04677 -0.00026 0.00000 -0.02394 -0.02342 0.02336 D2 -2.95312 0.00042 0.00000 0.00816 0.00844 -2.94468 D3 3.02008 -0.00095 0.00000 -0.05793 -0.05656 2.96351 D4 0.02019 -0.00027 0.00000 -0.02583 -0.02470 -0.00452 D5 -0.07145 0.00011 0.00000 0.02388 0.02330 -0.04815 D6 3.09511 -0.00005 0.00000 0.01370 0.01339 3.10850 D7 -3.04374 0.00082 0.00000 0.06112 0.06055 -2.98319 D8 0.12282 0.00067 0.00000 0.05094 0.05064 0.17347 D9 -2.81669 -0.00031 0.00000 -0.02175 -0.02147 -2.83816 D10 0.78137 0.00052 0.00000 -0.09504 -0.09480 0.68658 D11 -0.79551 0.00105 0.00000 -0.01195 -0.01085 -0.80635 D12 0.15229 -0.00096 0.00000 -0.05830 -0.05770 0.09460 D13 -2.53282 -0.00014 0.00000 -0.13158 -0.13103 -2.66385 D14 2.17348 0.00040 0.00000 -0.04849 -0.04708 2.12640 D15 0.00364 0.00033 0.00000 0.01264 0.01235 0.01598 D16 3.12431 0.00028 0.00000 0.01186 0.01190 3.13621 D17 3.00524 -0.00048 0.00000 -0.02266 -0.02385 2.98138 D18 -0.15728 -0.00052 0.00000 -0.02344 -0.02430 -0.18158 D19 2.82813 -0.00018 0.00000 0.03507 0.03520 2.86333 D20 -0.62115 -0.00093 0.00000 0.01446 0.01578 -0.60537 D21 0.68856 -0.00031 0.00000 0.08820 0.08940 0.77796 D22 -0.16807 0.00050 0.00000 0.06899 0.06916 -0.09892 D23 2.66583 -0.00024 0.00000 0.04837 0.04973 2.71556 D24 -2.30764 0.00038 0.00000 0.12212 0.12335 -2.18429 D25 -0.03292 -0.00016 0.00000 0.00075 0.00059 -0.03234 D26 3.11433 -0.00009 0.00000 0.00250 0.00258 3.11692 D27 3.13055 -0.00011 0.00000 0.00130 0.00079 3.13134 D28 -0.00538 -0.00004 0.00000 0.00305 0.00278 -0.00259 D29 0.00936 -0.00002 0.00000 -0.00184 -0.00163 0.00772 D30 -3.12688 0.00009 0.00000 0.00234 0.00245 -3.12443 D31 -3.13767 -0.00008 0.00000 -0.00359 -0.00364 -3.14131 D32 0.00928 0.00002 0.00000 0.00059 0.00045 0.00972 D33 0.04377 0.00003 0.00000 -0.01047 -0.01043 0.03334 D34 -3.12390 0.00019 0.00000 0.00046 0.00009 -3.12380 D35 -3.10340 -0.00008 0.00000 -0.01476 -0.01457 -3.11797 D36 0.01212 0.00008 0.00000 -0.00383 -0.00405 0.00807 D37 0.82773 0.00003 0.00000 0.05429 0.05504 0.88277 D38 -1.30354 0.00174 0.00000 0.17160 0.17167 -1.13187 D39 2.50670 0.00084 0.00000 0.12516 0.12557 2.63227 D40 2.98862 0.00007 0.00000 0.07138 0.07192 3.06054 D41 0.85735 0.00179 0.00000 0.18869 0.18855 1.04590 D42 -1.61559 0.00089 0.00000 0.14225 0.14245 -1.47314 D43 -1.32921 -0.00015 0.00000 0.05505 0.05468 -1.27454 D44 2.82271 0.00156 0.00000 0.17236 0.17130 2.99401 D45 0.34977 0.00066 0.00000 0.12592 0.12520 0.47497 D46 -0.81556 0.00024 0.00000 -0.06409 -0.06453 -0.88009 D47 1.10304 -0.00003 0.00000 -0.09775 -0.09635 1.00668 D48 -2.59424 -0.00011 0.00000 -0.07991 -0.07964 -2.67388 D49 -2.98656 -0.00042 0.00000 -0.07841 -0.07924 -3.06580 D50 -1.06796 -0.00069 0.00000 -0.11207 -0.11106 -1.17902 D51 1.51795 -0.00076 0.00000 -0.09422 -0.09435 1.42360 D52 1.43146 -0.00135 0.00000 -0.13103 -0.13118 1.30028 D53 -2.93312 -0.00162 0.00000 -0.16469 -0.16300 -3.09613 D54 -0.34721 -0.00170 0.00000 -0.14685 -0.14629 -0.49350 Item Value Threshold Converged? Maximum Force 0.005712 0.000450 NO RMS Force 0.001159 0.000300 NO Maximum Displacement 0.499287 0.001800 NO RMS Displacement 0.094392 0.001200 NO Predicted change in Energy=-2.514795D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761778 -0.697182 -0.480671 2 6 0 0.795270 0.764919 -0.402849 3 6 0 1.990561 1.391811 0.122684 4 6 0 3.067846 0.649245 0.518988 5 6 0 3.026231 -0.786716 0.460366 6 6 0 1.911793 -1.431009 -0.001140 7 6 0 -0.428582 -1.328620 -0.773223 8 6 0 -0.353412 1.489750 -0.626404 9 1 0 2.010264 2.479870 0.172786 10 1 0 3.973996 1.124413 0.892517 11 1 0 3.898957 -1.342686 0.800434 12 1 0 1.866630 -2.519300 -0.033086 13 1 0 -0.566264 -2.383546 -0.570211 14 1 0 -1.145457 -0.956819 -1.500883 15 1 0 -0.429258 2.529991 -0.332551 16 1 0 -1.127618 1.213521 -1.336187 17 16 0 -1.614982 -0.027092 0.748536 18 8 0 -1.225962 -0.234703 2.103173 19 8 0 -2.945515 0.063858 0.235593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464554 0.000000 3 C 2.497566 1.448413 0.000000 4 C 2.851339 2.455151 1.367115 0.000000 5 C 2.453836 2.851298 2.435697 1.437760 0.000000 6 C 1.446024 2.496016 2.826632 2.436073 1.367506 7 C 1.378861 2.453140 3.749086 4.219806 3.708252 8 C 2.459178 1.376527 2.462709 3.704507 4.217268 9 H 3.475540 2.179133 1.089390 2.142317 3.432998 10 H 3.939822 3.451305 2.144332 1.089227 2.176564 11 H 3.449608 3.939894 3.402762 2.176637 1.089219 12 H 2.177417 3.474282 3.916173 3.433276 2.142432 13 H 2.148380 3.434329 4.612025 4.857049 4.064230 14 H 2.178484 2.817177 4.241066 4.940774 4.612853 15 H 3.443131 2.149393 2.712604 4.061042 4.854861 16 H 2.820020 2.184001 3.447192 4.621904 4.948031 17 S 2.758434 2.786087 3.924909 4.736982 4.711786 18 O 3.292605 3.371167 4.112652 4.661308 4.591806 19 O 3.851783 3.859088 5.112832 6.048429 6.036203 6 7 8 9 10 6 C 0.000000 7 C 2.466566 0.000000 8 C 3.748725 2.823192 0.000000 9 H 3.915983 4.620335 2.684400 0.000000 10 H 3.403159 5.307989 4.600766 2.492292 0.000000 11 H 2.144561 4.604800 5.304828 4.309644 2.469957 12 H 1.089696 2.689520 4.620941 5.005468 4.309800 13 H 2.715130 1.083070 3.879547 5.553679 5.921090 14 H 3.438148 1.087031 2.716201 4.956871 6.022349 15 H 4.613012 3.883693 1.083607 2.491816 4.781745 16 H 4.244279 2.695934 1.086043 3.704989 5.567902 17 S 3.869255 2.327503 2.404751 4.445082 5.708184 18 O 3.962927 3.179013 3.344499 4.644186 5.509306 19 O 5.087642 3.048221 3.081429 5.513692 7.031070 11 12 13 14 15 11 H 0.000000 12 H 2.491892 0.000000 13 H 4.785420 2.495176 0.000000 14 H 5.557973 3.697086 1.799213 0.000000 15 H 5.917324 5.554829 4.921189 3.746437 0.000000 16 H 6.030406 4.959592 3.720313 2.176654 1.796687 17 S 5.668950 4.352431 2.896856 2.478858 3.018835 18 O 5.402736 4.398535 3.492808 3.676568 3.769751 19 O 7.010292 5.468238 3.507127 2.701359 3.568774 16 17 18 19 16 H 0.000000 17 S 2.474412 0.000000 18 O 3.733125 1.424598 0.000000 19 O 2.664013 1.428881 2.556140 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.654840 -0.653557 -0.708792 2 6 0 0.682127 0.804117 -0.569659 3 6 0 1.836278 1.406210 0.065415 4 6 0 2.882513 0.645489 0.507794 5 6 0 2.845732 -0.786822 0.388269 6 6 0 1.767623 -1.409095 -0.177885 7 6 0 -0.511158 -1.269615 -1.111508 8 6 0 -0.447744 1.540324 -0.845732 9 1 0 1.851940 2.491304 0.160793 10 1 0 3.759265 1.102862 0.964448 11 1 0 3.691919 -1.358305 0.767444 12 1 0 1.725261 -2.495088 -0.257010 13 1 0 -0.662720 -2.331524 -0.961780 14 1 0 -1.173940 -0.866895 -1.873198 15 1 0 -0.544909 2.568039 -0.516239 16 1 0 -1.168767 1.294970 -1.619952 17 16 0 -1.804453 -0.027577 0.372405 18 8 0 -1.513854 -0.290725 1.741998 19 8 0 -3.094655 0.087421 -0.230799 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9931166 0.6979743 0.6518329 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3584339839 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic unfrozen transition state PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998793 0.047472 -0.008467 -0.009334 Ang= 5.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.478042390085E-02 A.U. after 18 cycles NFock= 17 Conv=0.71D-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 -0.005176120 0.005573565 0.000283145 2 6 -0.005031255 -0.002965225 -0.002699301 3 6 0.012469720 -0.004387509 0.004304060 4 6 -0.008568504 0.009882640 -0.002983433 5 6 -0.009136502 -0.008993243 -0.003651588 6 6 0.012920100 0.002647965 0.004835110 7 6 -0.000120661 0.001183134 0.001426041 8 6 0.000711538 -0.002795512 0.002350558 9 1 -0.000024276 -0.000013407 0.000029085 10 1 -0.000069369 0.000015277 -0.000002338 11 1 -0.000021459 -0.000027963 -0.000097446 12 1 0.000114517 0.000031428 -0.000257583 13 1 0.000258847 -0.000820813 -0.000653781 14 1 0.000156983 -0.000082966 -0.000071883 15 1 0.000150580 -0.000188943 -0.000008132 16 1 0.000863338 0.000388576 -0.000414927 17 16 -0.002288644 -0.000324099 -0.001917559 18 8 0.001827884 0.000874585 -0.000651372 19 8 0.000963284 0.000002510 0.000181346 ------------------------------------------------------------------- Cartesian Forces: Max 0.012920100 RMS 0.003933275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010843081 RMS 0.001728446 Search for a saddle point. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04122 0.00186 0.00523 0.01135 0.01217 Eigenvalues --- 0.01352 0.01487 0.01857 0.02283 0.02366 Eigenvalues --- 0.02569 0.02704 0.02764 0.02961 0.03371 Eigenvalues --- 0.03569 0.03740 0.03765 0.04937 0.05558 Eigenvalues --- 0.05650 0.05915 0.06113 0.07146 0.09267 Eigenvalues --- 0.10546 0.10914 0.11206 0.11448 0.11752 Eigenvalues --- 0.15030 0.15432 0.16025 0.23824 0.25577 Eigenvalues --- 0.25701 0.26167 0.26525 0.26986 0.27058 Eigenvalues --- 0.27797 0.28134 0.36557 0.39340 0.46114 Eigenvalues --- 0.49373 0.51388 0.52112 0.53375 0.53954 Eigenvalues --- 0.68199 Eigenvectors required to have negative eigenvalues: R18 R15 D20 D23 D10 1 -0.69241 -0.38869 -0.27736 -0.27324 0.16860 A30 D13 A31 D11 D14 1 0.16640 0.16086 0.15468 0.12546 0.11772 RFO step: Lambda0=1.493921815D-05 Lambda=-2.86872070D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08201210 RMS(Int)= 0.00447353 Iteration 2 RMS(Cart)= 0.00463403 RMS(Int)= 0.00069670 Iteration 3 RMS(Cart)= 0.00001360 RMS(Int)= 0.00069660 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76761 -0.00329 0.00000 -0.03884 -0.03916 2.72844 R2 2.73259 0.00453 0.00000 0.04694 0.04684 2.77943 R3 2.60567 -0.00049 0.00000 -0.00866 -0.00826 2.59741 R4 2.73710 0.00401 0.00000 0.04040 0.04027 2.77738 R5 2.60126 -0.00232 0.00000 -0.00955 -0.01004 2.59122 R6 2.58347 -0.01084 0.00000 -0.05781 -0.05771 2.52576 R7 2.05865 -0.00001 0.00000 0.00133 0.00133 2.05998 R8 2.71697 0.00430 0.00000 0.04530 0.04554 2.76251 R9 2.05834 -0.00005 0.00000 0.00140 0.00140 2.05974 R10 2.58421 -0.01081 0.00000 -0.05864 -0.05850 2.52571 R11 2.05833 -0.00003 0.00000 0.00157 0.00157 2.05990 R12 2.05923 -0.00003 0.00000 0.00092 0.00092 2.06015 R13 2.04670 0.00064 0.00000 -0.00090 -0.00090 2.04581 R14 2.05419 -0.00008 0.00000 -0.00122 -0.00122 2.05297 R15 4.39834 -0.00115 0.00000 0.08388 0.08355 4.48190 R16 2.04772 -0.00019 0.00000 -0.00242 -0.00242 2.04531 R17 2.05232 -0.00044 0.00000 0.00229 0.00229 2.05461 R18 4.54432 -0.00157 0.00000 -0.07500 -0.07458 4.46974 R19 2.69210 -0.00025 0.00000 -0.00122 -0.00122 2.69088 R20 2.70019 -0.00096 0.00000 -0.00799 -0.00799 2.69220 A1 2.06102 -0.00083 0.00000 -0.00232 -0.00267 2.05835 A2 2.08081 0.00089 0.00000 0.00609 0.00543 2.08624 A3 2.12297 0.00002 0.00000 -0.00163 -0.00065 2.12232 A4 2.06036 -0.00087 0.00000 0.00183 0.00214 2.06249 A5 2.09205 0.00027 0.00000 -0.01608 -0.01756 2.07449 A6 2.11726 0.00061 0.00000 0.01106 0.01205 2.12930 A7 2.11809 0.00021 0.00000 -0.00242 -0.00278 2.11532 A8 2.05318 -0.00011 0.00000 -0.01908 -0.01891 2.03428 A9 2.11170 -0.00009 0.00000 0.02155 0.02173 2.13344 A10 2.10349 0.00076 0.00000 0.00282 0.00281 2.10630 A11 2.11532 -0.00042 0.00000 0.01802 0.01802 2.13334 A12 2.06435 -0.00034 0.00000 -0.02082 -0.02082 2.04353 A13 2.10354 0.00072 0.00000 0.00350 0.00354 2.10708 A14 2.06448 -0.00030 0.00000 -0.02120 -0.02122 2.04325 A15 2.11512 -0.00042 0.00000 0.01774 0.01771 2.13284 A16 2.11875 0.00003 0.00000 -0.00197 -0.00227 2.11648 A17 2.05346 -0.00001 0.00000 -0.01903 -0.01889 2.03458 A18 2.11088 -0.00002 0.00000 0.02104 0.02118 2.13206 A19 2.11299 0.00007 0.00000 0.02390 0.02435 2.13734 A20 2.15882 -0.00012 0.00000 -0.00980 -0.01129 2.14753 A21 1.61606 -0.00060 0.00000 -0.05021 -0.05017 1.56589 A22 1.95496 -0.00009 0.00000 -0.00334 -0.00296 1.95200 A23 1.93619 0.00086 0.00000 0.04450 0.04487 1.98105 A24 1.48092 0.00017 0.00000 -0.02416 -0.02475 1.45617 A25 2.11748 -0.00009 0.00000 0.01850 0.01864 2.13613 A26 2.17376 -0.00009 0.00000 -0.02897 -0.03002 2.14374 A27 1.58358 0.00012 0.00000 -0.01209 -0.01299 1.57059 A28 1.95142 0.00003 0.00000 0.00277 0.00343 1.95485 A29 1.99737 0.00000 0.00000 -0.03795 -0.03787 1.95950 A30 1.40935 0.00038 0.00000 0.06796 0.06974 1.47909 A31 1.27812 -0.00012 0.00000 -0.02030 -0.02208 1.25604 A32 1.98343 -0.00052 0.00000 -0.02729 -0.03131 1.95211 A33 1.84994 0.00031 0.00000 0.03639 0.03685 1.88679 A34 2.08558 -0.00163 0.00000 -0.11628 -0.11692 1.96866 A35 1.81636 0.00070 0.00000 0.08478 0.08495 1.90131 A36 2.22045 0.00086 0.00000 0.02758 0.02879 2.24924 D1 0.02336 -0.00025 0.00000 -0.03547 -0.03510 -0.01175 D2 -2.94468 -0.00035 0.00000 -0.01636 -0.01622 -2.96090 D3 2.96351 0.00016 0.00000 -0.02407 -0.02336 2.94015 D4 -0.00452 0.00006 0.00000 -0.00496 -0.00448 -0.00900 D5 -0.04815 0.00032 0.00000 0.03994 0.03975 -0.00840 D6 3.10850 0.00037 0.00000 0.03737 0.03738 -3.13731 D7 -2.98319 -0.00020 0.00000 0.02732 0.02702 -2.95616 D8 0.17347 -0.00015 0.00000 0.02475 0.02465 0.19812 D9 -2.83816 -0.00056 0.00000 -0.04875 -0.04875 -2.88691 D10 0.68658 -0.00010 0.00000 -0.08344 -0.08318 0.60340 D11 -0.80635 0.00009 0.00000 -0.02107 -0.02095 -0.82730 D12 0.09460 -0.00023 0.00000 -0.03697 -0.03677 0.05782 D13 -2.66385 0.00022 0.00000 -0.07166 -0.07120 -2.73505 D14 2.12640 0.00042 0.00000 -0.00929 -0.00897 2.11744 D15 0.01598 0.00000 0.00000 0.01175 0.01169 0.02767 D16 3.13621 0.00004 0.00000 0.01463 0.01471 -3.13227 D17 2.98138 0.00007 0.00000 -0.01050 -0.01094 2.97044 D18 -0.18158 0.00010 0.00000 -0.00762 -0.00792 -0.18950 D19 2.86333 0.00001 0.00000 0.01418 0.01418 2.87752 D20 -0.60537 -0.00062 0.00000 -0.01530 -0.01468 -0.62005 D21 0.77796 -0.00005 0.00000 0.06256 0.06346 0.84142 D22 -0.09892 0.00006 0.00000 0.03499 0.03498 -0.06394 D23 2.71556 -0.00057 0.00000 0.00550 0.00612 2.72168 D24 -2.18429 0.00000 0.00000 0.08336 0.08426 -2.10003 D25 -0.03234 0.00011 0.00000 0.00923 0.00930 -0.02304 D26 3.11692 0.00001 0.00000 0.00674 0.00690 3.12381 D27 3.13134 0.00008 0.00000 0.00676 0.00662 3.13796 D28 -0.00259 -0.00002 0.00000 0.00428 0.00422 0.00162 D29 0.00772 -0.00006 0.00000 -0.00595 -0.00576 0.00197 D30 -3.12443 -0.00018 0.00000 -0.01123 -0.01106 -3.13548 D31 -3.14131 0.00004 0.00000 -0.00337 -0.00331 3.13856 D32 0.00972 -0.00008 0.00000 -0.00866 -0.00861 0.00111 D33 0.03334 -0.00015 0.00000 -0.01943 -0.01938 0.01396 D34 -3.12380 -0.00020 0.00000 -0.01713 -0.01723 -3.14104 D35 -3.11797 -0.00003 0.00000 -0.01421 -0.01402 -3.13199 D36 0.00807 -0.00008 0.00000 -0.01190 -0.01187 -0.00380 D37 0.88277 -0.00086 0.00000 0.03817 0.03890 0.92167 D38 -1.13187 0.00090 0.00000 0.16945 0.16917 -0.96271 D39 2.63227 -0.00022 0.00000 0.11490 0.11559 2.74786 D40 3.06054 -0.00080 0.00000 0.05419 0.05454 3.11508 D41 1.04590 0.00096 0.00000 0.18547 0.18481 1.23071 D42 -1.47314 -0.00016 0.00000 0.13092 0.13123 -1.34191 D43 -1.27454 -0.00079 0.00000 0.04396 0.04368 -1.23085 D44 2.99401 0.00098 0.00000 0.17524 0.17395 -3.11523 D45 0.47497 -0.00014 0.00000 0.12069 0.12037 0.59534 D46 -0.88009 0.00021 0.00000 -0.05005 -0.05035 -0.93044 D47 1.00668 -0.00023 0.00000 -0.07633 -0.07450 0.93218 D48 -2.67388 0.00008 0.00000 -0.06346 -0.06335 -2.73723 D49 -3.06580 0.00025 0.00000 -0.05168 -0.05269 -3.11848 D50 -1.17902 -0.00020 0.00000 -0.07796 -0.07684 -1.25587 D51 1.42360 0.00012 0.00000 -0.06509 -0.06569 1.35791 D52 1.30028 0.00006 0.00000 -0.08392 -0.08424 1.21605 D53 -3.09613 -0.00039 0.00000 -0.11020 -0.10839 3.07866 D54 -0.49350 -0.00007 0.00000 -0.09732 -0.09724 -0.59075 Item Value Threshold Converged? Maximum Force 0.010843 0.000450 NO RMS Force 0.001728 0.000300 NO Maximum Displacement 0.489115 0.001800 NO RMS Displacement 0.082709 0.001200 NO Predicted change in Energy=-1.867216D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750506 -0.692735 -0.507722 2 6 0 0.783577 0.748364 -0.425348 3 6 0 1.973928 1.382899 0.158190 4 6 0 3.014046 0.653434 0.573482 5 6 0 2.984913 -0.805436 0.484698 6 6 0 1.919006 -1.438026 -0.015341 7 6 0 -0.428049 -1.326553 -0.821573 8 6 0 -0.366625 1.452085 -0.674429 9 1 0 1.967190 2.471453 0.215688 10 1 0 3.911571 1.107248 0.993634 11 1 0 3.862422 -1.342000 0.845653 12 1 0 1.872146 -2.524507 -0.091927 13 1 0 -0.573448 -2.389182 -0.674292 14 1 0 -1.160783 -0.909482 -1.506693 15 1 0 -0.479410 2.493663 -0.402708 16 1 0 -1.096557 1.143974 -1.418999 17 16 0 -1.560146 0.013316 0.774720 18 8 0 -0.967134 -0.085479 2.065543 19 8 0 -2.940878 0.046667 0.425295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443830 0.000000 3 C 2.499691 1.469724 0.000000 4 C 2.846890 2.445744 1.336574 0.000000 5 C 2.447482 2.844003 2.432593 1.461860 0.000000 6 C 1.470812 2.497519 2.826791 2.433111 1.336550 7 C 1.374489 2.435223 3.751074 4.208865 3.691370 8 C 2.424052 1.371214 2.485201 3.691078 4.203900 9 H 3.466371 2.186528 1.090093 2.128172 3.441820 10 H 3.935268 3.453499 2.128007 1.089966 2.185422 11 H 3.455024 3.932474 3.385867 2.185310 1.090052 12 H 2.187772 3.465232 3.916725 3.441804 2.127428 13 H 2.158363 3.427489 4.627174 4.866679 4.063673 14 H 2.167475 2.774580 4.225311 4.919251 4.600353 15 H 3.417141 2.154464 2.750867 4.067385 4.865498 16 H 2.759633 2.163043 3.460129 4.594308 4.907408 17 S 2.735376 2.733769 3.839993 4.623146 4.627313 18 O 3.152894 3.156710 3.800523 4.315325 4.316953 19 O 3.878602 3.884268 5.100214 5.987591 5.987036 6 7 8 9 10 6 C 0.000000 7 C 2.484170 0.000000 8 C 3.743160 2.783210 0.000000 9 H 3.916596 4.608463 2.697797 0.000000 10 H 3.386261 5.296288 4.604813 2.499375 0.000000 11 H 2.127769 4.603045 5.291729 4.304787 2.454206 12 H 1.090185 2.694136 4.600509 5.006324 4.304340 13 H 2.747952 1.082595 3.846831 5.556319 5.926415 14 H 3.462454 1.086387 2.626852 4.917472 6.003966 15 H 4.621755 3.843454 1.082329 2.523640 4.811718 16 H 4.210772 2.628180 1.087253 3.717654 5.559092 17 S 3.851634 2.371718 2.365287 4.335557 5.584290 18 O 3.806476 3.188466 3.198774 4.309307 5.135499 19 O 5.100681 3.123256 3.132312 5.478381 6.957291 11 12 13 14 15 11 H 0.000000 12 H 2.497715 0.000000 13 H 4.804557 2.517616 0.000000 14 H 5.563559 3.715982 1.796487 0.000000 15 H 5.926400 5.550534 4.891296 3.642039 0.000000 16 H 5.991677 4.902252 3.648482 2.056331 1.798716 17 S 5.589827 4.355715 2.974090 2.493169 2.950669 18 O 5.137275 4.320306 3.601213 3.671150 3.603069 19 O 6.956292 5.481209 3.570319 2.795628 3.568221 16 17 18 19 16 H 0.000000 17 S 2.511117 0.000000 18 O 3.697342 1.423954 0.000000 19 O 2.829669 1.424651 2.569736 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.634072 -0.724050 -0.682324 2 6 0 0.637257 0.719765 -0.688141 3 6 0 1.773055 1.413670 -0.064808 4 6 0 2.793541 0.732983 0.465949 5 6 0 2.795029 -0.728876 0.466767 6 6 0 1.777469 -1.413117 -0.064977 7 6 0 -0.508867 -1.400482 -1.036372 8 6 0 -0.504242 1.382629 -1.059383 9 1 0 1.744157 2.503321 -0.076091 10 1 0 3.651735 1.230398 0.917733 11 1 0 3.653919 -1.223806 0.920160 12 1 0 1.754212 -2.502992 -0.076522 13 1 0 -0.646488 -2.454918 -0.833301 14 1 0 -1.198655 -1.041602 -1.795078 15 1 0 -0.653138 2.436291 -0.861740 16 1 0 -1.174979 1.014266 -1.831743 17 16 0 -1.772199 0.010548 0.391225 18 8 0 -1.269511 0.003426 1.723479 19 8 0 -3.125422 -0.006534 -0.053889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9861975 0.7189970 0.6759473 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0198163152 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic unfrozen transition state PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998269 0.057679 -0.009932 -0.005791 Ang= 6.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.566600665746E-02 A.U. after 18 cycles NFock= 17 Conv=0.18D-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 0.004586537 -0.016910713 0.001026349 2 6 0.006104590 0.012859739 0.003393829 3 6 -0.019430543 0.008430462 -0.009177812 4 6 0.014918688 -0.015133005 0.005900163 5 6 0.015602590 0.013740598 0.007354143 6 6 -0.020131605 -0.006500358 -0.009665253 7 6 0.002483881 -0.000550991 -0.000678122 8 6 -0.000464861 0.003907718 -0.001018985 9 1 -0.000141096 0.000149470 0.000128877 10 1 0.000171799 -0.000022658 0.000128513 11 1 0.000218287 0.000014500 0.000026518 12 1 -0.000224805 -0.000124946 0.000085828 13 1 0.001044387 0.000158272 0.000581246 14 1 -0.000959448 -0.001067151 -0.000258823 15 1 0.000849125 0.000297638 0.000209069 16 1 -0.001286224 0.000935199 0.000610287 17 16 -0.002885768 -0.000772240 0.000452760 18 8 -0.000469098 0.000296032 0.001037672 19 8 0.000013564 0.000292433 -0.000136260 ------------------------------------------------------------------- Cartesian Forces: Max 0.020131605 RMS 0.006767279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019437474 RMS 0.003126403 Search for a saddle point. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04120 -0.00458 0.00533 0.01134 0.01218 Eigenvalues --- 0.01349 0.01490 0.01853 0.02287 0.02382 Eigenvalues --- 0.02558 0.02700 0.02758 0.02960 0.03364 Eigenvalues --- 0.03558 0.03689 0.03757 0.04923 0.05582 Eigenvalues --- 0.05644 0.05880 0.06062 0.07137 0.09934 Eigenvalues --- 0.10440 0.10913 0.11252 0.11428 0.11821 Eigenvalues --- 0.15017 0.15444 0.16012 0.25556 0.25697 Eigenvalues --- 0.25740 0.26169 0.26735 0.27024 0.27218 Eigenvalues --- 0.27896 0.28134 0.36362 0.39340 0.46154 Eigenvalues --- 0.49373 0.51389 0.52091 0.53375 0.53957 Eigenvalues --- 0.68832 Eigenvectors required to have negative eigenvalues: R18 R15 D20 D23 D10 1 -0.68840 -0.39557 -0.27502 -0.27121 0.17452 A30 D13 A31 D11 D14 1 0.16567 0.16554 0.15519 0.12954 0.12056 RFO step: Lambda0=6.636386879D-06 Lambda=-6.02740864D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.06371482 RMS(Int)= 0.00342562 Iteration 2 RMS(Cart)= 0.00335337 RMS(Int)= 0.00062524 Iteration 3 RMS(Cart)= 0.00000746 RMS(Int)= 0.00062520 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72844 0.01308 0.00000 0.06532 0.06520 2.79364 R2 2.77943 -0.00570 0.00000 -0.04848 -0.04848 2.73095 R3 2.59741 -0.00108 0.00000 -0.00714 -0.00679 2.59062 R4 2.77738 -0.00538 0.00000 -0.05276 -0.05281 2.72457 R5 2.59122 0.00260 0.00000 0.01257 0.01218 2.60340 R6 2.52576 0.01944 0.00000 0.06777 0.06779 2.59355 R7 2.05998 0.00016 0.00000 -0.00121 -0.00121 2.05877 R8 2.76251 -0.00483 0.00000 -0.04646 -0.04639 2.71612 R9 2.05974 0.00018 0.00000 -0.00159 -0.00159 2.05815 R10 2.52571 0.01941 0.00000 0.06658 0.06664 2.59235 R11 2.05990 0.00018 0.00000 -0.00153 -0.00153 2.05837 R12 2.06015 0.00013 0.00000 -0.00169 -0.00169 2.05847 R13 2.04581 -0.00022 0.00000 -0.00643 -0.00643 2.03938 R14 2.05297 0.00040 0.00000 0.00039 0.00039 2.05337 R15 4.48190 0.00324 0.00000 0.13458 0.13422 4.61612 R16 2.04531 0.00025 0.00000 -0.00030 -0.00030 2.04501 R17 2.05461 0.00018 0.00000 0.00292 0.00292 2.05753 R18 4.46974 0.00290 0.00000 -0.06923 -0.06881 4.40093 R19 2.69088 0.00072 0.00000 0.00106 0.00106 2.69194 R20 2.69220 0.00003 0.00000 -0.00648 -0.00648 2.68572 A1 2.05835 0.00104 0.00000 0.00021 -0.00020 2.05815 A2 2.08624 -0.00077 0.00000 -0.01174 -0.01184 2.07440 A3 2.12232 -0.00032 0.00000 0.01556 0.01585 2.13817 A4 2.06249 0.00064 0.00000 -0.00014 0.00006 2.06255 A5 2.07449 -0.00003 0.00000 -0.01615 -0.01675 2.05774 A6 2.12930 -0.00064 0.00000 0.01176 0.01185 2.14116 A7 2.11532 -0.00011 0.00000 0.00141 0.00122 2.11654 A8 2.03428 -0.00002 0.00000 0.01701 0.01709 2.05136 A9 2.13344 0.00014 0.00000 -0.01827 -0.01819 2.11525 A10 2.10630 -0.00067 0.00000 -0.00073 -0.00080 2.10550 A11 2.13334 0.00045 0.00000 -0.01674 -0.01671 2.11663 A12 2.04353 0.00023 0.00000 0.01747 0.01750 2.06103 A13 2.10708 -0.00071 0.00000 -0.00104 -0.00106 2.10602 A14 2.04325 0.00024 0.00000 0.01744 0.01745 2.06070 A15 2.13284 0.00047 0.00000 -0.01638 -0.01638 2.11646 A16 2.11648 -0.00018 0.00000 0.00051 0.00042 2.11690 A17 2.03458 -0.00008 0.00000 0.01573 0.01578 2.05036 A18 2.13206 0.00026 0.00000 -0.01623 -0.01619 2.11587 A19 2.13734 -0.00099 0.00000 0.02148 0.02122 2.15856 A20 2.14753 0.00084 0.00000 -0.01002 -0.01133 2.13620 A21 1.56589 0.00083 0.00000 -0.02448 -0.02403 1.54186 A22 1.95200 0.00005 0.00000 -0.00050 0.00025 1.95225 A23 1.98105 0.00067 0.00000 0.03713 0.03698 2.01803 A24 1.45617 -0.00097 0.00000 -0.05026 -0.05080 1.40537 A25 2.13613 -0.00009 0.00000 0.00813 0.00835 2.14448 A26 2.14374 0.00026 0.00000 -0.02059 -0.02236 2.12138 A27 1.57059 -0.00013 0.00000 0.01635 0.01622 1.58681 A28 1.95485 -0.00013 0.00000 -0.00039 0.00029 1.95514 A29 1.95950 0.00119 0.00000 -0.04558 -0.04594 1.91356 A30 1.47909 -0.00112 0.00000 0.06323 0.06484 1.54394 A31 1.25604 0.00232 0.00000 -0.00943 -0.01057 1.24547 A32 1.95211 -0.00083 0.00000 -0.03411 -0.03703 1.91509 A33 1.88679 0.00032 0.00000 0.04449 0.04379 1.93058 A34 1.96866 -0.00049 0.00000 -0.12611 -0.12664 1.84202 A35 1.90131 -0.00038 0.00000 0.09957 0.09913 2.00044 A36 2.24924 0.00009 0.00000 0.01607 0.01764 2.26687 D1 -0.01175 0.00015 0.00000 -0.03066 -0.03040 -0.04215 D2 -2.96090 0.00041 0.00000 -0.00651 -0.00647 -2.96737 D3 2.94015 -0.00013 0.00000 -0.00568 -0.00534 2.93481 D4 -0.00900 0.00013 0.00000 0.01847 0.01859 0.00959 D5 -0.00840 -0.00025 0.00000 0.03744 0.03715 0.02875 D6 -3.13731 -0.00023 0.00000 0.03686 0.03676 -3.10054 D7 -2.95616 0.00008 0.00000 0.01509 0.01436 -2.94180 D8 0.19812 0.00010 0.00000 0.01450 0.01398 0.21210 D9 -2.88691 0.00038 0.00000 -0.03769 -0.03783 -2.92475 D10 0.60340 0.00077 0.00000 -0.07769 -0.07737 0.52604 D11 -0.82730 0.00147 0.00000 -0.00240 -0.00234 -0.82964 D12 0.05782 0.00024 0.00000 -0.01362 -0.01355 0.04427 D13 -2.73505 0.00063 0.00000 -0.05363 -0.05308 -2.78813 D14 2.11744 0.00132 0.00000 0.02166 0.02195 2.13938 D15 0.02767 -0.00005 0.00000 0.00648 0.00614 0.03382 D16 -3.13227 0.00010 0.00000 0.01579 0.01576 -3.11651 D17 2.97044 -0.00024 0.00000 -0.02177 -0.02241 2.94804 D18 -0.18950 -0.00009 0.00000 -0.01245 -0.01279 -0.20229 D19 2.87752 -0.00022 0.00000 -0.01202 -0.01179 2.86572 D20 -0.62005 -0.00012 0.00000 -0.05778 -0.05719 -0.67724 D21 0.84142 -0.00156 0.00000 0.02968 0.03045 0.87187 D22 -0.06394 -0.00010 0.00000 0.01463 0.01484 -0.04909 D23 2.72168 0.00000 0.00000 -0.03113 -0.03055 2.69113 D24 -2.10003 -0.00144 0.00000 0.05633 0.05709 -2.04294 D25 -0.02304 -0.00003 0.00000 0.01284 0.01274 -0.01030 D26 3.12381 0.00005 0.00000 0.01338 0.01336 3.13717 D27 3.13796 -0.00018 0.00000 0.00260 0.00239 3.14034 D28 0.00162 -0.00010 0.00000 0.00315 0.00301 0.00463 D29 0.00197 -0.00005 0.00000 -0.00688 -0.00679 -0.00482 D30 -3.13548 0.00004 0.00000 -0.01143 -0.01153 3.13617 D31 3.13856 -0.00012 0.00000 -0.00750 -0.00748 3.13108 D32 0.00111 -0.00003 0.00000 -0.01204 -0.01223 -0.01112 D33 0.01396 0.00016 0.00000 -0.01903 -0.01917 -0.00520 D34 -3.14104 0.00013 0.00000 -0.01817 -0.01853 3.12362 D35 -3.13199 0.00007 0.00000 -0.01416 -0.01419 3.13701 D36 -0.00380 0.00005 0.00000 -0.01330 -0.01355 -0.01735 D37 0.92167 0.00020 0.00000 0.02945 0.03007 0.95173 D38 -0.96271 -0.00018 0.00000 0.16367 0.16325 -0.79946 D39 2.74786 0.00030 0.00000 0.12359 0.12456 2.87242 D40 3.11508 -0.00028 0.00000 0.05213 0.05266 -3.11545 D41 1.23071 -0.00065 0.00000 0.18635 0.18584 1.41655 D42 -1.34191 -0.00018 0.00000 0.14628 0.14715 -1.19476 D43 -1.23085 -0.00061 0.00000 0.03201 0.03154 -1.19931 D44 -3.11523 -0.00098 0.00000 0.16623 0.16472 -2.95050 D45 0.59534 -0.00051 0.00000 0.12615 0.12603 0.72137 D46 -0.93044 0.00102 0.00000 -0.02078 -0.02143 -0.95187 D47 0.93218 0.00100 0.00000 -0.03476 -0.03370 0.89848 D48 -2.73723 -0.00006 0.00000 -0.04142 -0.04241 -2.77964 D49 -3.11848 0.00084 0.00000 -0.02485 -0.02541 3.13929 D50 -1.25587 0.00082 0.00000 -0.03883 -0.03768 -1.29354 D51 1.35791 -0.00023 0.00000 -0.04549 -0.04639 1.31152 D52 1.21605 0.00136 0.00000 -0.04708 -0.04674 1.16931 D53 3.07866 0.00134 0.00000 -0.06106 -0.05900 3.01966 D54 -0.59075 0.00028 0.00000 -0.06772 -0.06771 -0.65846 Item Value Threshold Converged? Maximum Force 0.019437 0.000450 NO RMS Force 0.003126 0.000300 NO Maximum Displacement 0.315589 0.001800 NO RMS Displacement 0.063820 0.001200 NO Predicted change in Energy=-3.300338D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756844 -0.726614 -0.519192 2 6 0 0.784513 0.749051 -0.434837 3 6 0 1.935233 1.375051 0.167402 4 6 0 2.997771 0.631103 0.615911 5 6 0 2.986006 -0.802088 0.507809 6 6 0 1.910424 -1.453591 -0.040408 7 6 0 -0.417400 -1.348038 -0.857332 8 6 0 -0.384457 1.431442 -0.691358 9 1 0 1.934052 2.461672 0.245882 10 1 0 3.868842 1.104189 1.067156 11 1 0 3.853481 -1.350720 0.872412 12 1 0 1.898773 -2.538073 -0.141995 13 1 0 -0.583398 -2.409576 -0.756126 14 1 0 -1.157663 -0.882539 -1.502319 15 1 0 -0.531373 2.468205 -0.418161 16 1 0 -1.067110 1.116065 -1.478762 17 16 0 -1.552816 0.060021 0.784377 18 8 0 -0.806466 0.081524 1.997531 19 8 0 -2.958983 0.032621 0.579882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478333 0.000000 3 C 2.505395 1.441778 0.000000 4 C 2.855452 2.452854 1.372446 0.000000 5 C 2.455522 2.853276 2.441298 1.437310 0.000000 6 C 1.445156 2.504971 2.836374 2.441112 1.371814 7 C 1.370896 2.453748 3.741681 4.213174 3.707403 8 C 2.447327 1.377661 2.474189 3.713349 4.217425 9 H 3.483723 2.172070 1.089452 2.149280 3.439090 10 H 3.943713 3.448940 2.149830 1.089127 2.173974 11 H 3.451844 3.941636 3.406837 2.173856 1.089240 12 H 2.174320 3.483177 3.925506 3.438880 2.148945 13 H 2.164429 3.457071 4.638945 4.894180 4.113660 14 H 2.157820 2.752027 4.177402 4.903636 4.606200 15 H 3.446241 2.165023 2.760800 4.110852 4.891236 16 H 2.764606 2.157079 3.433802 4.598490 4.904439 17 S 2.766337 2.724767 3.778420 4.589375 4.628243 18 O 3.070980 2.982150 3.541116 4.084499 4.169278 19 O 3.948642 3.944197 5.091720 5.986852 6.003734 6 7 8 9 10 6 C 0.000000 7 C 2.469265 0.000000 8 C 3.743477 2.784626 0.000000 9 H 3.925787 4.610889 2.704677 0.000000 10 H 3.406514 5.299900 4.614111 2.502131 0.000000 11 H 2.149254 4.607867 5.305272 4.314055 2.462669 12 H 1.089293 2.700471 4.612156 5.014893 4.313850 13 H 2.765015 1.079195 3.846712 5.574104 5.957630 14 H 3.446221 1.086594 2.570995 4.878387 5.984567 15 H 4.635250 3.843120 1.082173 2.553296 4.840310 16 H 4.187804 2.622995 1.088799 3.713763 5.553870 17 S 3.868504 2.442746 2.328874 4.268039 5.528529 18 O 3.727098 3.216405 3.038173 4.030362 4.875444 19 O 5.128811 3.229775 3.193890 5.472992 6.928556 11 12 13 14 15 11 H 0.000000 12 H 2.501942 0.000000 13 H 4.843470 2.560243 0.000000 14 H 5.565078 3.732703 1.793997 0.000000 15 H 5.956232 5.571777 4.889752 3.577027 0.000000 16 H 5.985420 4.892457 3.631298 2.000793 1.800047 17 S 5.588022 4.418340 3.067871 2.504704 2.879026 18 O 5.003230 4.331071 3.719941 3.647150 3.406977 19 O 6.957648 5.543227 3.659596 2.901350 3.580705 16 17 18 19 16 H 0.000000 17 S 2.544197 0.000000 18 O 3.636320 1.424515 0.000000 19 O 2.998507 1.421222 2.577877 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.647645 -0.835188 -0.606929 2 6 0 0.617258 0.632458 -0.781735 3 6 0 1.699490 1.406700 -0.226716 4 6 0 2.752996 0.802447 0.412511 5 6 0 2.799428 -0.626774 0.557537 6 6 0 1.789154 -1.413220 0.064867 7 6 0 -0.476974 -1.560345 -0.904816 8 6 0 -0.553824 1.204355 -1.228334 9 1 0 1.654464 2.489233 -0.340737 10 1 0 3.572580 1.386959 0.828230 11 1 0 3.657571 -1.062580 1.067545 12 1 0 1.822956 -2.498252 0.154995 13 1 0 -0.612258 -2.594988 -0.629363 14 1 0 -1.185446 -1.248843 -1.667522 15 1 0 -0.756213 2.264663 -1.151614 16 1 0 -1.167242 0.725711 -1.989978 17 16 0 -1.775112 0.055452 0.387874 18 8 0 -1.118114 0.321643 1.623488 19 8 0 -3.161343 -0.073109 0.102029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9830645 0.7279666 0.6807569 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3944166639 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic unfrozen transition state PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997871 0.064692 -0.005826 -0.005859 Ang= 7.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.713480661051E-02 A.U. after 18 cycles NFock= 17 Conv=0.54D-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 -0.004057773 0.008382850 -0.003601580 2 6 -0.008481324 -0.009219307 -0.000661020 3 6 0.018083447 -0.005873480 0.007490280 4 6 -0.012885510 0.013383544 -0.004763411 5 6 -0.012868845 -0.012304196 -0.007556166 6 6 0.017688858 0.004669522 0.008442687 7 6 0.001098473 0.002593761 -0.002185612 8 6 0.003109758 0.001580999 -0.004292916 9 1 0.000554600 -0.000171885 0.000239278 10 1 -0.000326706 0.000416525 -0.000322427 11 1 -0.000343648 -0.000342119 -0.000334940 12 1 0.000268118 0.000131645 0.000723234 13 1 0.001516262 -0.000473342 0.001760301 14 1 -0.001201955 -0.002202834 -0.000405523 15 1 0.001839632 0.000111077 0.000237448 16 1 -0.002129098 0.000542031 0.002128016 17 16 0.002092127 -0.001386396 0.000448902 18 8 -0.003170016 -0.000613036 0.003247324 19 8 -0.000786399 0.000774642 -0.000593875 ------------------------------------------------------------------- Cartesian Forces: Max 0.018083447 RMS 0.005806213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016755498 RMS 0.002661185 Search for a saddle point. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04163 0.00131 0.00535 0.01134 0.01218 Eigenvalues --- 0.01347 0.01487 0.01850 0.02289 0.02371 Eigenvalues --- 0.02544 0.02697 0.02763 0.02961 0.03376 Eigenvalues --- 0.03551 0.03650 0.03748 0.04924 0.05608 Eigenvalues --- 0.05646 0.05854 0.06024 0.07195 0.10185 Eigenvalues --- 0.10408 0.10913 0.11299 0.11417 0.11850 Eigenvalues --- 0.14999 0.15460 0.16011 0.25570 0.25701 Eigenvalues --- 0.26149 0.26277 0.26896 0.27035 0.27688 Eigenvalues --- 0.28135 0.29729 0.36356 0.39393 0.46818 Eigenvalues --- 0.49373 0.51390 0.52093 0.53374 0.53957 Eigenvalues --- 0.69846 Eigenvectors required to have negative eigenvalues: R18 R15 D23 D20 D10 1 0.65847 0.42976 0.25905 0.25571 -0.19776 D13 A31 A30 D11 D14 1 -0.18081 -0.15847 -0.14498 -0.13154 -0.11460 RFO step: Lambda0=2.887523379D-04 Lambda=-5.26855830D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.931 Iteration 1 RMS(Cart)= 0.08560591 RMS(Int)= 0.00536567 Iteration 2 RMS(Cart)= 0.00538915 RMS(Int)= 0.00089368 Iteration 3 RMS(Cart)= 0.00002341 RMS(Int)= 0.00089345 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00089345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79364 -0.00595 0.00000 -0.01800 -0.01827 2.77538 R2 2.73095 0.00563 0.00000 0.01078 0.01078 2.74172 R3 2.59062 -0.00076 0.00000 0.00575 0.00638 2.59700 R4 2.72457 0.00625 0.00000 0.01666 0.01654 2.74111 R5 2.60340 -0.00098 0.00000 -0.00647 -0.00723 2.59617 R6 2.59355 -0.01663 0.00000 -0.01602 -0.01602 2.57753 R7 2.05877 -0.00015 0.00000 0.00037 0.00037 2.05913 R8 2.71612 0.00540 0.00000 0.00916 0.00930 2.72542 R9 2.05815 -0.00021 0.00000 0.00034 0.00034 2.05849 R10 2.59235 -0.01676 0.00000 -0.01463 -0.01449 2.57786 R11 2.05837 -0.00021 0.00000 0.00024 0.00024 2.05860 R12 2.05847 -0.00020 0.00000 0.00075 0.00075 2.05921 R13 2.03938 0.00040 0.00000 0.00608 0.00608 2.04546 R14 2.05337 0.00012 0.00000 0.00029 0.00029 2.05365 R15 4.61612 0.00129 0.00000 -0.12695 -0.12764 4.48848 R16 2.04501 -0.00008 0.00000 0.00108 0.00108 2.04610 R17 2.05753 -0.00036 0.00000 -0.00359 -0.00359 2.05394 R18 4.40093 0.00257 0.00000 0.11198 0.11282 4.51376 R19 2.69194 0.00110 0.00000 -0.00068 -0.00068 2.69127 R20 2.68572 0.00085 0.00000 0.00663 0.00663 2.69236 A1 2.05815 -0.00096 0.00000 0.00091 0.00031 2.05846 A2 2.07440 -0.00002 0.00000 0.01105 0.01073 2.08514 A3 2.13817 0.00102 0.00000 -0.01526 -0.01450 2.12367 A4 2.06255 -0.00143 0.00000 -0.00276 -0.00225 2.06031 A5 2.05774 0.00127 0.00000 0.02456 0.02316 2.08090 A6 2.14116 0.00033 0.00000 -0.01638 -0.01587 2.12529 A7 2.11654 -0.00003 0.00000 0.00252 0.00215 2.11869 A8 2.05136 0.00064 0.00000 -0.00491 -0.00475 2.04662 A9 2.11525 -0.00061 0.00000 0.00233 0.00250 2.11775 A10 2.10550 0.00123 0.00000 -0.00095 -0.00107 2.10443 A11 2.11663 -0.00118 0.00000 0.00406 0.00412 2.12076 A12 2.06103 -0.00004 0.00000 -0.00311 -0.00305 2.05798 A13 2.10602 0.00124 0.00000 -0.00109 -0.00108 2.10494 A14 2.06070 -0.00007 0.00000 -0.00280 -0.00282 2.05789 A15 2.11646 -0.00117 0.00000 0.00390 0.00388 2.12034 A16 2.11690 -0.00004 0.00000 0.00241 0.00227 2.11916 A17 2.05036 0.00057 0.00000 -0.00365 -0.00357 2.04678 A18 2.11587 -0.00054 0.00000 0.00122 0.00128 2.11715 A19 2.15856 -0.00026 0.00000 -0.02943 -0.02953 2.12903 A20 2.13620 0.00038 0.00000 0.01854 0.01654 2.15274 A21 1.54186 0.00079 0.00000 0.04526 0.04561 1.58748 A22 1.95225 -0.00025 0.00000 -0.00071 0.00023 1.95248 A23 2.01803 -0.00080 0.00000 -0.04581 -0.04521 1.97282 A24 1.40537 0.00050 0.00000 0.04638 0.04501 1.45038 A25 2.14448 -0.00020 0.00000 -0.01295 -0.01289 2.13159 A26 2.12138 0.00033 0.00000 0.03351 0.03122 2.15260 A27 1.58681 0.00025 0.00000 -0.00278 -0.00360 1.58321 A28 1.95514 0.00008 0.00000 -0.00469 -0.00342 1.95172 A29 1.91356 0.00050 0.00000 0.05700 0.05668 1.97024 A30 1.54394 -0.00133 0.00000 -0.09442 -0.09158 1.45236 A31 1.24547 -0.00168 0.00000 0.02138 0.01920 1.26467 A32 1.91509 0.00123 0.00000 0.03837 0.03436 1.94945 A33 1.93058 0.00099 0.00000 -0.04462 -0.04454 1.88604 A34 1.84202 0.00199 0.00000 0.13597 0.13563 1.97765 A35 2.00044 0.00005 0.00000 -0.10858 -0.10879 1.89165 A36 2.26687 -0.00216 0.00000 -0.01987 -0.01816 2.24872 D1 -0.04215 0.00056 0.00000 0.03360 0.03418 -0.00798 D2 -2.96737 -0.00032 0.00000 0.00916 0.00956 -2.95781 D3 2.93481 0.00091 0.00000 0.01053 0.01132 2.94612 D4 0.00959 0.00003 0.00000 -0.01391 -0.01330 -0.00371 D5 0.02875 -0.00042 0.00000 -0.04146 -0.04197 -0.01323 D6 -3.10054 -0.00028 0.00000 -0.03969 -0.03983 -3.14037 D7 -2.94180 -0.00067 0.00000 -0.02020 -0.02116 -2.96296 D8 0.21210 -0.00053 0.00000 -0.01843 -0.01901 0.19309 D9 -2.92475 -0.00003 0.00000 0.04739 0.04752 -2.87723 D10 0.52604 0.00053 0.00000 0.09579 0.09642 0.62246 D11 -0.82964 -0.00053 0.00000 0.01375 0.01454 -0.81510 D12 0.04427 0.00014 0.00000 0.02497 0.02537 0.06964 D13 -2.78813 0.00069 0.00000 0.07336 0.07427 -2.71386 D14 2.13938 -0.00036 0.00000 -0.00867 -0.00762 2.13177 D15 0.03382 -0.00034 0.00000 -0.00718 -0.00759 0.02623 D16 -3.11651 -0.00043 0.00000 -0.01558 -0.01559 -3.13210 D17 2.94804 0.00069 0.00000 0.02399 0.02288 2.97091 D18 -0.20229 0.00060 0.00000 0.01560 0.01488 -0.18741 D19 2.86572 0.00093 0.00000 0.00465 0.00475 2.87047 D20 -0.67724 0.00162 0.00000 0.05294 0.05380 -0.62343 D21 0.87187 0.00020 0.00000 -0.05947 -0.05818 0.81369 D22 -0.04909 0.00024 0.00000 -0.02310 -0.02287 -0.07196 D23 2.69113 0.00092 0.00000 0.02519 0.02619 2.71732 D24 -2.04294 -0.00049 0.00000 -0.08722 -0.08580 -2.12874 D25 -0.01030 0.00009 0.00000 -0.01292 -0.01301 -0.02331 D26 3.13717 -0.00007 0.00000 -0.01340 -0.01326 3.12391 D27 3.14034 0.00018 0.00000 -0.00418 -0.00465 3.13570 D28 0.00463 0.00002 0.00000 -0.00466 -0.00490 -0.00027 D29 -0.00482 0.00000 0.00000 0.00581 0.00608 0.00126 D30 3.13617 -0.00003 0.00000 0.01091 0.01097 -3.13604 D31 3.13108 0.00015 0.00000 0.00629 0.00635 3.13742 D32 -0.01112 0.00012 0.00000 0.01139 0.01124 0.00012 D33 -0.00520 0.00020 0.00000 0.02241 0.02236 0.01716 D34 3.12362 0.00006 0.00000 0.02053 0.02009 -3.13947 D35 3.13701 0.00023 0.00000 0.01715 0.01730 -3.12888 D36 -0.01735 0.00009 0.00000 0.01527 0.01503 -0.00232 D37 0.95173 -0.00064 0.00000 -0.05010 -0.04897 0.90276 D38 -0.79946 -0.00198 0.00000 -0.19522 -0.19526 -0.99472 D39 2.87242 -0.00127 0.00000 -0.15275 -0.15152 2.72090 D40 -3.11545 -0.00074 0.00000 -0.07280 -0.07207 3.09567 D41 1.41655 -0.00208 0.00000 -0.21792 -0.21836 1.19819 D42 -1.19476 -0.00137 0.00000 -0.17545 -0.17462 -1.36938 D43 -1.19931 -0.00079 0.00000 -0.05251 -0.05314 -1.25246 D44 -2.95050 -0.00212 0.00000 -0.19763 -0.19943 3.13325 D45 0.72137 -0.00141 0.00000 -0.15516 -0.15570 0.56568 D46 -0.95187 0.00109 0.00000 0.04678 0.04623 -0.90564 D47 0.89848 0.00155 0.00000 0.05519 0.05668 0.95517 D48 -2.77964 0.00063 0.00000 0.06388 0.06329 -2.71635 D49 3.13929 0.00106 0.00000 0.04655 0.04555 -3.09835 D50 -1.29354 0.00152 0.00000 0.05497 0.05600 -1.23754 D51 1.31152 0.00060 0.00000 0.06365 0.06261 1.37413 D52 1.16931 0.00141 0.00000 0.08014 0.08058 1.24988 D53 3.01966 0.00187 0.00000 0.08856 0.09103 3.11069 D54 -0.65846 0.00096 0.00000 0.09724 0.09764 -0.56082 Item Value Threshold Converged? Maximum Force 0.016755 0.000450 NO RMS Force 0.002661 0.000300 NO Maximum Displacement 0.454743 0.001800 NO RMS Displacement 0.086146 0.001200 NO Predicted change in Energy=-3.475036D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756283 -0.705321 -0.497879 2 6 0 0.790420 0.760798 -0.418448 3 6 0 1.972446 1.386040 0.143627 4 6 0 3.038636 0.644283 0.560096 5 6 0 3.007567 -0.795293 0.478322 6 6 0 1.912235 -1.439230 -0.018148 7 6 0 -0.424303 -1.338488 -0.804383 8 6 0 -0.360248 1.472476 -0.656988 9 1 0 1.980411 2.473937 0.204814 10 1 0 3.933757 1.112716 0.967429 11 1 0 3.880764 -1.344826 0.827974 12 1 0 1.875751 -2.526358 -0.083289 13 1 0 -0.564794 -2.399430 -0.642270 14 1 0 -1.155590 -0.934894 -1.499614 15 1 0 -0.461725 2.513664 -0.377756 16 1 0 -1.103307 1.177297 -1.393251 17 16 0 -1.597998 0.004763 0.763961 18 8 0 -1.047105 -0.110420 2.072194 19 8 0 -2.966924 0.047987 0.371482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468666 0.000000 3 C 2.502872 1.450531 0.000000 4 C 2.854799 2.454710 1.363969 0.000000 5 C 2.455472 2.853306 2.437562 1.442231 0.000000 6 C 1.450858 2.501766 2.830538 2.438067 1.364144 7 C 1.374274 2.455911 3.750490 4.217242 3.703799 8 C 2.452500 1.373836 2.467776 3.704000 4.215909 9 H 3.478498 2.177011 1.089646 2.143292 3.437691 10 H 3.943186 3.453269 2.144783 1.089307 2.176591 11 H 3.453872 3.941757 3.401123 2.176578 1.089365 12 H 2.177445 3.477883 3.920165 3.437908 2.143129 13 H 2.153161 3.445830 4.624392 4.867708 4.073174 14 H 2.170584 2.798437 4.227480 4.932316 4.611247 15 H 3.443811 2.154544 2.732867 4.077583 4.870118 16 H 2.793566 2.170234 3.444680 4.610354 4.928811 17 S 2.763892 2.770239 3.878248 4.684968 4.683259 18 O 3.195527 3.215403 3.882840 4.421459 4.410198 19 O 3.896862 3.905089 5.122467 6.038037 6.034656 6 7 8 9 10 6 C 0.000000 7 C 2.467332 0.000000 8 C 3.748377 2.815554 0.000000 9 H 3.920106 4.619059 2.687808 0.000000 10 H 3.401519 5.304752 4.605066 2.500013 0.000000 11 H 2.144747 4.604153 5.303630 4.310757 2.462066 12 H 1.089689 2.687240 4.617304 5.009681 4.310713 13 H 2.728954 1.082412 3.877333 5.562852 5.929861 14 H 3.443930 1.086746 2.671707 4.935555 6.015019 15 H 4.624973 3.875885 1.082747 2.510974 4.805459 16 H 4.222631 2.671513 1.086899 3.707344 5.563181 17 S 3.875377 2.375202 2.388577 4.383432 5.645287 18 O 3.859139 3.189157 3.228895 4.396802 5.246480 19 O 5.115644 3.125682 3.143513 5.512634 7.007723 11 12 13 14 15 11 H 0.000000 12 H 2.499299 0.000000 13 H 4.799666 2.506957 0.000000 14 H 5.563324 3.705100 1.796926 0.000000 15 H 5.932869 5.563481 4.921289 3.692231 0.000000 16 H 6.011315 4.930298 3.694176 2.115513 1.796869 17 S 5.642900 4.380792 2.970714 2.490472 2.981479 18 O 5.230271 4.361875 3.583365 3.667334 3.637408 19 O 7.002795 5.503232 3.575999 2.783520 3.594015 16 17 18 19 16 H 0.000000 17 S 2.504619 0.000000 18 O 3.697388 1.424157 0.000000 19 O 2.804049 1.424733 2.569672 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.648674 -0.719936 -0.681279 2 6 0 0.657292 0.748541 -0.659346 3 6 0 1.787992 1.414797 -0.041558 4 6 0 2.831935 0.707648 0.478572 5 6 0 2.826184 -0.734353 0.453440 6 6 0 1.777559 -1.415270 -0.092111 7 6 0 -0.498582 -1.383960 -1.043915 8 6 0 -0.483103 1.431308 -1.006842 9 1 0 1.776908 2.504249 -0.024264 10 1 0 3.689552 1.206418 0.928360 11 1 0 3.679770 -1.255257 0.885603 12 1 0 1.760467 -2.504577 -0.115382 13 1 0 -0.635857 -2.439800 -0.849048 14 1 0 -1.184184 -1.020234 -1.804618 15 1 0 -0.618154 2.480944 -0.778006 16 1 0 -1.168101 1.095084 -1.780846 17 16 0 -1.798433 0.001012 0.382208 18 8 0 -1.340062 -0.053230 1.729494 19 8 0 -3.136586 0.006272 -0.106855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9859857 0.7075168 0.6629391 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9750137028 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic unfrozen transition state PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996994 -0.076645 0.009220 0.006665 Ang= -8.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.440033140808E-02 A.U. after 18 cycles NFock= 17 Conv=0.56D-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 -0.003399599 0.003871810 -0.000391703 2 6 -0.004891507 -0.004052013 -0.000385005 3 6 0.010130023 -0.003469382 0.003573257 4 6 -0.007286206 0.007520140 -0.002606457 5 6 -0.007598647 -0.006935142 -0.003749749 6 6 0.010179691 0.002706536 0.004234610 7 6 0.001731752 0.001216874 -0.001851113 8 6 0.001520143 -0.000458292 -0.001660968 9 1 0.000358529 -0.000097562 0.000170286 10 1 -0.000253101 0.000300731 -0.000100521 11 1 -0.000242629 -0.000268830 -0.000192084 12 1 0.000296053 0.000077094 0.000254109 13 1 0.000555031 -0.000169488 0.000463636 14 1 -0.000498369 -0.000642451 0.000330484 15 1 0.000770974 -0.000091418 0.000353986 16 1 -0.000541388 0.000392216 0.000857999 17 16 -0.000491138 -0.000510397 0.000882354 18 8 -0.000462329 0.000397406 0.000150019 19 8 0.000122716 0.000212169 -0.000333141 ------------------------------------------------------------------- Cartesian Forces: Max 0.010179691 RMS 0.003186470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009589598 RMS 0.001458609 Search for a saddle point. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04010 0.00460 0.00824 0.01135 0.01204 Eigenvalues --- 0.01347 0.01426 0.01854 0.02186 0.02321 Eigenvalues --- 0.02563 0.02703 0.02763 0.02958 0.03377 Eigenvalues --- 0.03576 0.03678 0.03757 0.04926 0.05570 Eigenvalues --- 0.05580 0.05812 0.06027 0.07218 0.10385 Eigenvalues --- 0.10460 0.10914 0.11326 0.11435 0.11832 Eigenvalues --- 0.15021 0.15463 0.16022 0.25574 0.25700 Eigenvalues --- 0.26162 0.26329 0.26940 0.27044 0.27724 Eigenvalues --- 0.28134 0.32715 0.36560 0.39776 0.48729 Eigenvalues --- 0.49374 0.51403 0.52120 0.53384 0.53959 Eigenvalues --- 0.71878 Eigenvectors required to have negative eigenvalues: R18 R15 D23 D20 D10 1 -0.66833 -0.42157 -0.26329 -0.26204 0.19342 D13 A31 A30 D11 D14 1 0.17909 0.15638 0.14995 0.12968 0.11536 RFO step: Lambda0=4.980191735D-05 Lambda=-7.88185515D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02411062 RMS(Int)= 0.00025614 Iteration 2 RMS(Cart)= 0.00030185 RMS(Int)= 0.00004387 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77538 -0.00307 0.00000 -0.01596 -0.01601 2.75937 R2 2.74172 0.00308 0.00000 0.01181 0.01181 2.75353 R3 2.59700 -0.00117 0.00000 -0.00109 -0.00108 2.59592 R4 2.74111 0.00322 0.00000 0.01342 0.01342 2.75452 R5 2.59617 -0.00135 0.00000 -0.00059 -0.00063 2.59555 R6 2.57753 -0.00941 0.00000 -0.01870 -0.01870 2.55883 R7 2.05913 -0.00009 0.00000 0.00047 0.00047 2.05960 R8 2.72542 0.00305 0.00000 0.01088 0.01089 2.73631 R9 2.05849 -0.00012 0.00000 0.00039 0.00039 2.05888 R10 2.57786 -0.00959 0.00000 -0.01899 -0.01898 2.55888 R11 2.05860 -0.00012 0.00000 0.00035 0.00035 2.05896 R12 2.05921 -0.00010 0.00000 0.00050 0.00050 2.05972 R13 2.04546 0.00016 0.00000 0.00088 0.00088 2.04634 R14 2.05365 -0.00011 0.00000 -0.00089 -0.00089 2.05276 R15 4.48848 0.00075 0.00000 -0.01303 -0.01301 4.47547 R16 2.04610 -0.00007 0.00000 0.00173 0.00173 2.04782 R17 2.05394 -0.00032 0.00000 -0.00222 -0.00222 2.05172 R18 4.51376 0.00026 0.00000 0.00541 0.00542 4.51918 R19 2.69127 -0.00007 0.00000 -0.00098 -0.00098 2.69029 R20 2.69236 -0.00002 0.00000 0.00070 0.00070 2.69306 A1 2.05846 -0.00059 0.00000 0.00068 0.00067 2.05913 A2 2.08514 0.00021 0.00000 0.00524 0.00514 2.09027 A3 2.12367 0.00044 0.00000 -0.00418 -0.00411 2.11956 A4 2.06031 -0.00082 0.00000 -0.00238 -0.00235 2.05796 A5 2.08090 0.00067 0.00000 0.01137 0.01124 2.09214 A6 2.12529 0.00022 0.00000 -0.00822 -0.00814 2.11715 A7 2.11869 0.00001 0.00000 0.00121 0.00119 2.11988 A8 2.04662 0.00041 0.00000 -0.00160 -0.00159 2.04503 A9 2.11775 -0.00042 0.00000 0.00040 0.00041 2.11817 A10 2.10443 0.00071 0.00000 0.00026 0.00025 2.10469 A11 2.12076 -0.00075 0.00000 0.00074 0.00074 2.12150 A12 2.05798 0.00005 0.00000 -0.00100 -0.00099 2.05699 A13 2.10494 0.00069 0.00000 -0.00025 -0.00025 2.10470 A14 2.05789 0.00005 0.00000 -0.00078 -0.00078 2.05710 A15 2.12034 -0.00074 0.00000 0.00104 0.00104 2.12138 A16 2.11916 0.00000 0.00000 0.00045 0.00043 2.11959 A17 2.04678 0.00038 0.00000 -0.00158 -0.00158 2.04520 A18 2.11715 -0.00038 0.00000 0.00110 0.00111 2.11826 A19 2.12903 -0.00020 0.00000 -0.00640 -0.00639 2.12264 A20 2.15274 0.00030 0.00000 0.00390 0.00387 2.15661 A21 1.58748 -0.00001 0.00000 0.00707 0.00705 1.59452 A22 1.95248 -0.00006 0.00000 0.00145 0.00146 1.95394 A23 1.97282 -0.00004 0.00000 -0.00449 -0.00441 1.96841 A24 1.45038 0.00002 0.00000 0.00149 0.00142 1.45180 A25 2.13159 -0.00015 0.00000 -0.01155 -0.01153 2.12006 A26 2.15260 0.00018 0.00000 0.01277 0.01276 2.16535 A27 1.58321 -0.00004 0.00000 0.00593 0.00574 1.58895 A28 1.95172 0.00005 0.00000 0.00079 0.00079 1.95251 A29 1.97024 0.00005 0.00000 0.00538 0.00552 1.97575 A30 1.45236 -0.00021 0.00000 -0.01429 -0.01419 1.43817 A31 1.26467 -0.00080 0.00000 0.00694 0.00679 1.27145 A32 1.94945 0.00015 0.00000 0.00817 0.00815 1.95760 A33 1.88604 0.00043 0.00000 -0.01142 -0.01139 1.87465 A34 1.97765 -0.00008 0.00000 0.00959 0.00956 1.98721 A35 1.89165 0.00023 0.00000 -0.01186 -0.01182 1.87983 A36 2.24872 -0.00018 0.00000 0.00085 0.00086 2.24958 D1 -0.00798 0.00013 0.00000 0.00784 0.00784 -0.00014 D2 -2.95781 -0.00033 0.00000 0.00440 0.00441 -2.95339 D3 2.94612 0.00052 0.00000 0.01754 0.01757 2.96369 D4 -0.00371 0.00005 0.00000 0.01411 0.01415 0.01044 D5 -0.01323 -0.00002 0.00000 -0.00826 -0.00830 -0.02153 D6 -3.14037 0.00004 0.00000 -0.00589 -0.00593 3.13689 D7 -2.96296 -0.00038 0.00000 -0.01927 -0.01926 -2.98222 D8 0.19309 -0.00032 0.00000 -0.01691 -0.01689 0.17620 D9 -2.87723 -0.00013 0.00000 0.00592 0.00595 -2.87127 D10 0.62246 -0.00027 0.00000 0.00939 0.00943 0.63189 D11 -0.81510 -0.00026 0.00000 0.00320 0.00330 -0.81180 D12 0.06964 0.00015 0.00000 0.01658 0.01661 0.08625 D13 -2.71386 0.00002 0.00000 0.02006 0.02008 -2.69378 D14 2.13177 0.00002 0.00000 0.01387 0.01395 2.14572 D15 0.02623 -0.00019 0.00000 -0.00375 -0.00375 0.02248 D16 -3.13210 -0.00018 0.00000 -0.00299 -0.00298 -3.13507 D17 2.97091 0.00034 0.00000 0.00206 0.00198 2.97289 D18 -0.18741 0.00035 0.00000 0.00282 0.00275 -0.18466 D19 2.87047 0.00030 0.00000 -0.01807 -0.01815 2.85232 D20 -0.62343 0.00060 0.00000 -0.01076 -0.01074 -0.63417 D21 0.81369 0.00031 0.00000 -0.02494 -0.02499 0.78870 D22 -0.07196 -0.00007 0.00000 -0.02241 -0.02245 -0.09441 D23 2.71732 0.00023 0.00000 -0.01510 -0.01504 2.70229 D24 -2.12874 -0.00006 0.00000 -0.02927 -0.02929 -2.15803 D25 -0.02331 0.00012 0.00000 -0.00034 -0.00036 -0.02367 D26 3.12391 0.00003 0.00000 -0.00056 -0.00057 3.12335 D27 3.13570 0.00011 0.00000 -0.00111 -0.00115 3.13455 D28 -0.00027 0.00002 0.00000 -0.00134 -0.00135 -0.00162 D29 0.00126 -0.00003 0.00000 0.00015 0.00015 0.00141 D30 -3.13604 -0.00008 0.00000 -0.00109 -0.00108 -3.13713 D31 3.13742 0.00006 0.00000 0.00037 0.00035 3.13778 D32 0.00012 0.00000 0.00000 -0.00087 -0.00088 -0.00076 D33 0.01716 -0.00001 0.00000 0.00432 0.00433 0.02149 D34 -3.13947 -0.00007 0.00000 0.00184 0.00184 -3.13763 D35 -3.12888 0.00005 0.00000 0.00560 0.00560 -3.12327 D36 -0.00232 -0.00001 0.00000 0.00312 0.00311 0.00079 D37 0.90276 -0.00027 0.00000 -0.01610 -0.01610 0.88667 D38 -0.99472 0.00010 0.00000 -0.02715 -0.02716 -1.02188 D39 2.72090 -0.00033 0.00000 -0.02435 -0.02436 2.69654 D40 3.09567 -0.00052 0.00000 -0.02104 -0.02102 3.07466 D41 1.19819 -0.00014 0.00000 -0.03208 -0.03208 1.16610 D42 -1.36938 -0.00057 0.00000 -0.02928 -0.02928 -1.39866 D43 -1.25246 -0.00057 0.00000 -0.01900 -0.01900 -1.27145 D44 3.13325 -0.00020 0.00000 -0.03004 -0.03006 3.10318 D45 0.56568 -0.00063 0.00000 -0.02724 -0.02726 0.53842 D46 -0.90564 0.00042 0.00000 0.02309 0.02305 -0.88259 D47 0.95517 0.00032 0.00000 0.03267 0.03268 0.98785 D48 -2.71635 0.00022 0.00000 0.03070 0.03071 -2.68564 D49 -3.09835 0.00059 0.00000 0.03132 0.03128 -3.06706 D50 -1.23754 0.00049 0.00000 0.04090 0.04091 -1.19663 D51 1.37413 0.00039 0.00000 0.03893 0.03894 1.41307 D52 1.24988 0.00062 0.00000 0.03609 0.03606 1.28594 D53 3.11069 0.00052 0.00000 0.04567 0.04569 -3.12680 D54 -0.56082 0.00042 0.00000 0.04370 0.04372 -0.51710 Item Value Threshold Converged? Maximum Force 0.009590 0.000450 NO RMS Force 0.001459 0.000300 NO Maximum Displacement 0.123532 0.001800 NO RMS Displacement 0.024102 0.001200 NO Predicted change in Energy=-3.788174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754135 -0.701381 -0.484570 2 6 0 0.787886 0.756564 -0.410899 3 6 0 1.984176 1.384638 0.136001 4 6 0 3.046380 0.648940 0.540959 5 6 0 3.012043 -0.796826 0.468343 6 6 0 1.917768 -1.437105 -0.007253 7 6 0 -0.421573 -1.341594 -0.792622 8 6 0 -0.357649 1.479660 -0.637602 9 1 0 1.993931 2.473091 0.191169 10 1 0 3.947824 1.117646 0.934347 11 1 0 3.889597 -1.344831 0.809978 12 1 0 1.876848 -2.524808 -0.064097 13 1 0 -0.553021 -2.402225 -0.618264 14 1 0 -1.150199 -0.952673 -1.498193 15 1 0 -0.439713 2.518009 -0.338571 16 1 0 -1.113642 1.208181 -1.368061 17 16 0 -1.620320 -0.003108 0.750230 18 8 0 -1.112475 -0.124681 2.074639 19 8 0 -2.975724 0.042207 0.312339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460195 0.000000 3 C 2.499916 1.457630 0.000000 4 C 2.851221 2.453245 1.354076 0.000000 5 C 2.452611 2.851835 2.434286 1.447995 0.000000 6 C 1.457107 2.500349 2.826157 2.434314 1.354100 7 C 1.373702 2.451686 3.752639 4.215134 3.698178 8 C 2.452839 1.373504 2.468123 3.696825 4.214300 9 H 3.474333 2.182544 1.089894 2.134838 3.435948 10 H 3.939775 3.453299 2.136482 1.089514 2.181295 11 H 3.452681 3.940433 3.396304 2.181401 1.089553 12 H 2.182239 3.474695 3.916034 3.436069 2.134966 13 H 2.149280 3.437874 4.620240 4.858919 4.058042 14 H 2.171882 2.803547 4.237679 4.933010 4.606063 15 H 3.436722 2.148236 2.717533 4.052140 4.853232 16 H 2.813463 2.176218 3.448161 4.611170 4.941023 17 S 2.765927 2.779348 3.910947 4.716678 4.708316 18 O 3.219684 3.250517 3.952924 4.499638 4.477010 19 O 3.885851 3.898479 5.141383 6.056908 6.048279 6 7 8 9 10 6 C 0.000000 7 C 2.469502 0.000000 8 C 3.752649 2.826232 0.000000 9 H 3.915968 4.621074 2.683970 0.000000 10 H 3.396247 5.303009 4.597735 2.491434 0.000000 11 H 2.136467 4.599404 5.302107 4.307320 2.466303 12 H 1.089955 2.685793 4.621433 5.005783 4.307354 13 H 2.722056 1.082875 3.886847 5.559753 5.920954 14 H 3.445287 1.086272 2.699073 4.947258 6.016088 15 H 4.616320 3.886261 1.083662 2.491037 4.778265 16 H 4.247208 2.703967 1.085724 3.699757 5.561269 17 S 3.892068 2.368318 2.391447 4.416664 5.682800 18 O 3.903730 3.190518 3.240359 4.466054 5.333880 19 O 5.122184 3.107979 3.134163 5.533656 7.034130 11 12 13 14 15 11 H 0.000000 12 H 2.491487 0.000000 13 H 4.784852 2.495274 0.000000 14 H 5.557067 3.700170 1.797804 0.000000 15 H 5.914695 5.556239 4.929480 3.727619 0.000000 16 H 6.024460 4.957676 3.729815 2.165077 1.797131 17 S 5.671241 4.387742 2.961025 2.485577 2.989206 18 O 5.301779 4.389859 3.570984 3.667714 3.641428 19 O 7.021692 5.502611 3.565216 2.756874 3.603420 16 17 18 19 16 H 0.000000 17 S 2.492207 0.000000 18 O 3.691707 1.423638 0.000000 19 O 2.765970 1.425104 2.570068 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.649991 -0.705646 -0.672999 2 6 0 0.663742 0.754023 -0.636320 3 6 0 1.812588 1.410428 -0.024788 4 6 0 2.851399 0.698316 0.472494 5 6 0 2.836866 -0.749159 0.436499 6 6 0 1.784936 -1.414683 -0.096522 7 6 0 -0.494844 -1.367712 -1.044591 8 6 0 -0.470485 1.457187 -0.961284 9 1 0 1.807439 2.499989 0.001692 10 1 0 3.718442 1.187884 0.914759 11 1 0 3.693993 -1.277519 0.852783 12 1 0 1.759108 -2.503910 -0.126856 13 1 0 -0.627360 -2.424937 -0.851372 14 1 0 -1.176443 -1.006074 -1.809202 15 1 0 -0.583709 2.501921 -0.696643 16 1 0 -1.170952 1.157721 -1.734887 17 16 0 -1.811689 -0.003920 0.374887 18 8 0 -1.396154 -0.084833 1.734125 19 8 0 -3.133677 0.013722 -0.157051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9976077 0.7020573 0.6562615 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7199964920 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic unfrozen transition state PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.007342 0.002401 0.001115 Ang= -0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.402458087382E-02 A.U. after 17 cycles NFock= 16 Conv=0.30D-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 -0.001069012 -0.001428505 -0.000643705 2 6 -0.001925680 0.001740149 0.000882162 3 6 0.000113403 0.000586060 0.000013302 4 6 0.000396821 0.000291606 0.000256152 5 6 0.000519759 -0.000289143 0.000036648 6 6 0.000052661 -0.000654526 -0.000004066 7 6 0.001284915 0.000463005 -0.001408899 8 6 0.001517371 -0.000189850 -0.000801147 9 1 -0.000134877 0.000064914 -0.000074047 10 1 0.000133411 -0.000138417 0.000013668 11 1 0.000125875 0.000135576 0.000066696 12 1 -0.000192118 -0.000043828 0.000019528 13 1 0.000225052 -0.000255827 0.000152882 14 1 -0.000538864 -0.000339526 0.000271563 15 1 0.000332132 -0.000010424 -0.000206651 16 1 -0.000236693 -0.000065012 0.000481273 17 16 -0.000520217 -0.000418551 0.000852869 18 8 -0.000205152 0.000355511 0.000218069 19 8 0.000121213 0.000196790 -0.000126300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001925680 RMS 0.000622097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001350386 RMS 0.000297257 Search for a saddle point. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03898 0.00540 0.00726 0.01112 0.01159 Eigenvalues --- 0.01287 0.01433 0.01841 0.02007 0.02327 Eigenvalues --- 0.02611 0.02715 0.02762 0.02962 0.03359 Eigenvalues --- 0.03564 0.03630 0.03946 0.04838 0.05186 Eigenvalues --- 0.05575 0.05772 0.05993 0.07122 0.10381 Eigenvalues --- 0.10551 0.10914 0.11320 0.11453 0.11784 Eigenvalues --- 0.15033 0.15458 0.16054 0.25575 0.25700 Eigenvalues --- 0.26163 0.26328 0.26926 0.27049 0.27725 Eigenvalues --- 0.28134 0.32873 0.36635 0.39483 0.48806 Eigenvalues --- 0.49375 0.51389 0.52133 0.53358 0.53959 Eigenvalues --- 0.72120 Eigenvectors required to have negative eigenvalues: R18 R15 D20 D23 D10 1 -0.69378 -0.41512 -0.25654 -0.25515 0.18705 A30 D13 A31 D11 D14 1 0.16733 0.16327 0.15212 0.12688 0.10310 RFO step: Lambda0=3.671596428D-05 Lambda=-1.10982876D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01437375 RMS(Int)= 0.00010548 Iteration 2 RMS(Cart)= 0.00011843 RMS(Int)= 0.00002157 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75937 0.00133 0.00000 0.00155 0.00154 2.76091 R2 2.75353 0.00060 0.00000 0.00035 0.00034 2.75388 R3 2.59592 -0.00073 0.00000 0.00056 0.00053 2.59645 R4 2.75452 0.00056 0.00000 0.00000 0.00001 2.75453 R5 2.59555 -0.00135 0.00000 -0.00372 -0.00369 2.59185 R6 2.55883 0.00072 0.00000 0.00153 0.00154 2.56037 R7 2.05960 0.00006 0.00000 0.00008 0.00008 2.05969 R8 2.73631 0.00060 0.00000 -0.00001 -0.00001 2.73631 R9 2.05888 0.00006 0.00000 0.00007 0.00007 2.05895 R10 2.55888 0.00079 0.00000 0.00205 0.00205 2.56092 R11 2.05896 0.00005 0.00000 0.00001 0.00001 2.05896 R12 2.05972 0.00005 0.00000 0.00001 0.00001 2.05973 R13 2.04634 0.00025 0.00000 0.00191 0.00191 2.04825 R14 2.05276 0.00006 0.00000 -0.00094 -0.00094 2.05182 R15 4.47547 0.00092 0.00000 -0.00064 -0.00063 4.47484 R16 2.04782 -0.00009 0.00000 0.00084 0.00084 2.04866 R17 2.05172 -0.00014 0.00000 -0.00057 -0.00057 2.05115 R18 4.51918 0.00052 0.00000 -0.02623 -0.02624 4.49294 R19 2.69029 0.00010 0.00000 -0.00030 -0.00030 2.68999 R20 2.69306 -0.00007 0.00000 0.00032 0.00032 2.69337 A1 2.05913 -0.00005 0.00000 -0.00088 -0.00085 2.05829 A2 2.09027 0.00004 0.00000 0.00257 0.00249 2.09276 A3 2.11956 0.00001 0.00000 -0.00229 -0.00226 2.11730 A4 2.05796 -0.00001 0.00000 0.00095 0.00092 2.05888 A5 2.09214 0.00007 0.00000 0.00065 0.00058 2.09272 A6 2.11715 -0.00001 0.00000 0.00125 0.00122 2.11837 A7 2.11988 -0.00004 0.00000 -0.00034 -0.00033 2.11955 A8 2.04503 -0.00014 0.00000 -0.00109 -0.00110 2.04393 A9 2.11817 0.00018 0.00000 0.00142 0.00141 2.11958 A10 2.10469 0.00008 0.00000 -0.00009 -0.00008 2.10460 A11 2.12150 0.00015 0.00000 0.00163 0.00162 2.12312 A12 2.05699 -0.00023 0.00000 -0.00153 -0.00153 2.05546 A13 2.10470 0.00008 0.00000 0.00012 0.00012 2.10481 A14 2.05710 -0.00023 0.00000 -0.00168 -0.00168 2.05542 A15 2.12138 0.00015 0.00000 0.00156 0.00156 2.12294 A16 2.11959 -0.00006 0.00000 0.00016 0.00015 2.11974 A17 2.04520 -0.00014 0.00000 -0.00141 -0.00140 2.04380 A18 2.11826 0.00020 0.00000 0.00125 0.00126 2.11952 A19 2.12264 -0.00013 0.00000 -0.00824 -0.00820 2.11444 A20 2.15661 0.00031 0.00000 0.00986 0.00983 2.16644 A21 1.59452 -0.00021 0.00000 0.00118 0.00114 1.59566 A22 1.95394 -0.00010 0.00000 -0.00078 -0.00079 1.95315 A23 1.96841 0.00016 0.00000 0.00213 0.00212 1.97053 A24 1.45180 -0.00006 0.00000 -0.00284 -0.00279 1.44901 A25 2.12006 -0.00012 0.00000 -0.00504 -0.00506 2.11500 A26 2.16535 0.00011 0.00000 0.00452 0.00452 2.16987 A27 1.58895 -0.00004 0.00000 0.00174 0.00175 1.59070 A28 1.95251 0.00003 0.00000 -0.00112 -0.00111 1.95140 A29 1.97575 0.00016 0.00000 0.00762 0.00764 1.98339 A30 1.43817 -0.00015 0.00000 -0.00271 -0.00271 1.43545 A31 1.27145 -0.00009 0.00000 0.00639 0.00636 1.27781 A32 1.95760 0.00032 0.00000 0.01462 0.01460 1.97220 A33 1.87465 -0.00006 0.00000 -0.01163 -0.01162 1.86304 A34 1.98721 -0.00012 0.00000 0.00374 0.00362 1.99083 A35 1.87983 -0.00001 0.00000 -0.00945 -0.00942 1.87041 A36 2.24958 -0.00005 0.00000 -0.00060 -0.00059 2.24899 D1 -0.00014 0.00010 0.00000 0.00235 0.00234 0.00220 D2 -2.95339 -0.00017 0.00000 -0.01444 -0.01445 -2.96785 D3 2.96369 0.00014 0.00000 -0.00165 -0.00166 2.96203 D4 0.01044 -0.00013 0.00000 -0.01843 -0.01845 -0.00801 D5 -0.02153 -0.00006 0.00000 -0.00445 -0.00444 -0.02597 D6 3.13689 -0.00006 0.00000 -0.00467 -0.00466 3.13223 D7 -2.98222 -0.00011 0.00000 -0.00091 -0.00090 -2.98312 D8 0.17620 -0.00010 0.00000 -0.00112 -0.00112 0.17508 D9 -2.87127 0.00001 0.00000 0.02012 0.02011 -2.85116 D10 0.63189 -0.00023 0.00000 0.01742 0.01740 0.64929 D11 -0.81180 0.00001 0.00000 0.02065 0.02062 -0.79118 D12 0.08625 0.00004 0.00000 0.01615 0.01615 0.10239 D13 -2.69378 -0.00019 0.00000 0.01345 0.01343 -2.68034 D14 2.14572 0.00004 0.00000 0.01668 0.01665 2.16237 D15 0.02248 -0.00009 0.00000 -0.00075 -0.00075 0.02173 D16 -3.13507 -0.00011 0.00000 -0.00178 -0.00178 -3.13685 D17 2.97289 0.00019 0.00000 0.01622 0.01623 2.98912 D18 -0.18466 0.00017 0.00000 0.01519 0.01520 -0.16946 D19 2.85232 0.00038 0.00000 0.01701 0.01700 2.86932 D20 -0.63417 0.00048 0.00000 0.01068 0.01068 -0.62349 D21 0.78870 0.00026 0.00000 0.00822 0.00822 0.79692 D22 -0.09441 0.00009 0.00000 -0.00033 -0.00034 -0.09475 D23 2.70229 0.00019 0.00000 -0.00665 -0.00666 2.69563 D24 -2.15803 -0.00003 0.00000 -0.00911 -0.00913 -2.16715 D25 -0.02367 0.00004 0.00000 0.00098 0.00098 -0.02269 D26 3.12335 0.00000 0.00000 -0.00115 -0.00116 3.12219 D27 3.13455 0.00007 0.00000 0.00207 0.00208 3.13663 D28 -0.00162 0.00002 0.00000 -0.00006 -0.00006 -0.00168 D29 0.00141 -0.00001 0.00000 -0.00301 -0.00301 -0.00161 D30 -3.13713 0.00000 0.00000 -0.00217 -0.00217 -3.13930 D31 3.13778 0.00004 0.00000 -0.00095 -0.00095 3.13683 D32 -0.00076 0.00004 0.00000 -0.00011 -0.00011 -0.00087 D33 0.02149 0.00002 0.00000 0.00477 0.00478 0.02626 D34 -3.13763 0.00001 0.00000 0.00497 0.00498 -3.13266 D35 -3.12327 0.00002 0.00000 0.00390 0.00389 -3.11938 D36 0.00079 0.00001 0.00000 0.00409 0.00410 0.00489 D37 0.88667 -0.00002 0.00000 -0.00934 -0.00935 0.87732 D38 -1.02188 0.00020 0.00000 -0.01281 -0.01286 -1.03474 D39 2.69654 -0.00004 0.00000 -0.01511 -0.01513 2.68141 D40 3.07466 -0.00022 0.00000 -0.01735 -0.01734 3.05731 D41 1.16610 -0.00001 0.00000 -0.02082 -0.02085 1.14525 D42 -1.39866 -0.00025 0.00000 -0.02312 -0.02312 -1.42179 D43 -1.27145 -0.00036 0.00000 -0.01927 -0.01926 -1.29072 D44 3.10318 -0.00014 0.00000 -0.02274 -0.02277 3.08041 D45 0.53842 -0.00038 0.00000 -0.02505 -0.02504 0.51337 D46 -0.88259 -0.00016 0.00000 0.00178 0.00177 -0.88082 D47 0.98785 0.00018 0.00000 0.01964 0.01966 1.00751 D48 -2.68564 -0.00008 0.00000 0.01039 0.01040 -2.67524 D49 -3.06706 -0.00005 0.00000 0.00409 0.00407 -3.06299 D50 -1.19663 0.00029 0.00000 0.02196 0.02197 -1.17466 D51 1.41307 0.00003 0.00000 0.01271 0.01270 1.42577 D52 1.28594 -0.00003 0.00000 0.00627 0.00626 1.29221 D53 -3.12680 0.00031 0.00000 0.02414 0.02416 -3.10265 D54 -0.51710 0.00005 0.00000 0.01488 0.01489 -0.50221 Item Value Threshold Converged? Maximum Force 0.001350 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.066621 0.001800 NO RMS Displacement 0.014371 0.001200 NO Predicted change in Energy=-3.768812D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753762 -0.702849 -0.481546 2 6 0 0.784086 0.755392 -0.396861 3 6 0 1.981889 1.383772 0.146373 4 6 0 3.049573 0.648102 0.539523 5 6 0 3.019405 -0.797170 0.456076 6 6 0 1.922189 -1.438153 -0.014859 7 6 0 -0.421401 -1.347183 -0.784290 8 6 0 -0.358487 1.477717 -0.629072 9 1 0 1.987722 2.471985 0.207395 10 1 0 3.953366 1.115311 0.929391 11 1 0 3.902376 -1.343246 0.786671 12 1 0 1.881498 -2.525644 -0.075889 13 1 0 -0.544037 -2.407520 -0.595991 14 1 0 -1.156635 -0.973439 -1.490444 15 1 0 -0.434091 2.518433 -0.335000 16 1 0 -1.113982 1.209584 -1.360834 17 16 0 -1.624933 0.005119 0.742190 18 8 0 -1.144617 -0.101319 2.077952 19 8 0 -2.971406 0.050811 0.277085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461012 0.000000 3 C 2.501312 1.457634 0.000000 4 C 2.852788 2.453724 1.354891 0.000000 5 C 2.453807 2.852122 2.434926 1.447993 0.000000 6 C 1.457289 2.500568 2.827157 2.435322 1.355183 7 C 1.373983 2.454408 3.755003 4.216788 3.698671 8 C 2.452291 1.371550 2.467286 3.697128 4.214595 9 H 3.475179 2.181871 1.089939 2.136443 3.437090 10 H 3.941308 3.454392 2.138203 1.089552 2.180342 11 H 3.454309 3.940655 3.396304 2.180326 1.089555 12 H 2.181497 3.474555 3.917016 3.437411 2.136690 13 H 2.145527 3.436215 4.615767 4.851830 4.049468 14 H 2.177318 2.819783 4.252757 4.943921 4.610783 15 H 3.436441 2.143851 2.712219 4.049549 4.852387 16 H 2.814074 2.176740 3.447670 4.611053 4.940962 17 S 2.767118 2.768342 3.907025 4.722871 4.721801 18 O 3.242948 3.252468 3.963777 4.529859 4.522584 19 O 3.875617 3.879994 5.131179 6.056222 6.053175 6 7 8 9 10 6 C 0.000000 7 C 2.468342 0.000000 8 C 3.752471 2.829861 0.000000 9 H 3.916998 4.623133 2.681967 0.000000 10 H 3.396684 5.304636 4.599155 2.495115 0.000000 11 H 2.138363 4.600324 5.302558 4.307836 2.463224 12 H 1.089962 2.682153 4.620654 5.006779 4.308106 13 H 2.712869 1.083887 3.889806 5.555611 5.913016 14 H 3.445645 1.085775 2.717935 4.963929 6.027486 15 H 4.616180 3.891659 1.084105 2.482243 4.776737 16 H 4.247410 2.710928 1.085423 3.697779 5.561658 17 S 3.903618 2.367985 2.377560 4.407121 5.690781 18 O 3.946173 3.204317 3.230996 4.464575 5.365520 19 O 5.123428 3.095712 3.111997 5.519049 7.036415 11 12 13 14 15 11 H 0.000000 12 H 2.495200 0.000000 13 H 4.776507 2.483481 0.000000 14 H 5.560180 3.693312 1.797752 0.000000 15 H 5.914022 5.556240 4.934088 3.748372 0.000000 16 H 6.024331 4.957410 3.740757 2.187283 1.796573 17 S 5.689571 4.401031 2.963089 2.482244 2.982480 18 O 5.355551 4.435511 3.581792 3.673444 3.631843 19 O 7.032208 5.505760 3.563394 2.732516 3.591904 16 17 18 19 16 H 0.000000 17 S 2.476795 0.000000 18 O 3.680306 1.423479 0.000000 19 O 2.734146 1.425272 2.569713 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.653302 -0.721314 -0.653524 2 6 0 0.657793 0.739585 -0.635917 3 6 0 1.807004 1.412499 -0.043299 4 6 0 2.855346 0.713887 0.455350 5 6 0 2.850747 -0.733999 0.438375 6 6 0 1.797117 -1.414465 -0.074802 7 6 0 -0.489520 -1.398678 -1.004187 8 6 0 -0.476056 1.431035 -0.978601 9 1 0 1.793750 2.502313 -0.033461 10 1 0 3.723936 1.213782 0.882876 11 1 0 3.716495 -1.249252 0.853256 12 1 0 1.775589 -2.504147 -0.087037 13 1 0 -0.610182 -2.451111 -0.774757 14 1 0 -1.179895 -1.070395 -1.775238 15 1 0 -0.585806 2.482793 -0.739763 16 1 0 -1.176101 1.116693 -1.746240 17 16 0 -1.812844 0.002150 0.371983 18 8 0 -1.423402 -0.034386 1.740666 19 8 0 -3.124933 0.003591 -0.184633 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0031415 0.7007994 0.6542943 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6725492469 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic unfrozen transition state PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.010717 0.000836 -0.001102 Ang= 1.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.401399360356E-02 A.U. after 16 cycles NFock= 15 Conv=0.67D-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 -0.000506101 -0.000104656 0.000437662 2 6 0.001146957 -0.000926451 -0.000687994 3 6 0.000430045 -0.000079960 0.000369824 4 6 -0.000211520 0.000375441 -0.000220038 5 6 -0.000463348 -0.000482766 -0.000193370 6 6 0.000633193 0.000069656 0.000408725 7 6 0.000796938 0.000121365 -0.000357592 8 6 -0.000681275 0.001305431 -0.000389537 9 1 0.000015218 -0.000021767 0.000049318 10 1 -0.000031859 0.000021934 -0.000006811 11 1 -0.000047647 -0.000028512 0.000021747 12 1 0.000076296 0.000014464 -0.000012283 13 1 0.000023956 -0.000146979 -0.000336614 14 1 -0.000181174 0.000060346 0.000210318 15 1 -0.000164178 0.000038449 0.000003049 16 1 -0.000110512 0.000013830 -0.000193987 17 16 -0.000486148 -0.000678153 0.000642732 18 8 -0.000032368 0.000245360 0.000216759 19 8 -0.000206472 0.000202968 0.000038092 ------------------------------------------------------------------- Cartesian Forces: Max 0.001305431 RMS 0.000406864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001429402 RMS 0.000208126 Search for a saddle point. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03724 0.00312 0.00787 0.00992 0.01147 Eigenvalues --- 0.01250 0.01450 0.01863 0.01957 0.02338 Eigenvalues --- 0.02624 0.02716 0.02763 0.02963 0.03352 Eigenvalues --- 0.03524 0.03599 0.04040 0.04630 0.05143 Eigenvalues --- 0.05593 0.05820 0.06002 0.07130 0.10285 Eigenvalues --- 0.10580 0.10914 0.11304 0.11458 0.11779 Eigenvalues --- 0.15042 0.15465 0.16080 0.25574 0.25701 Eigenvalues --- 0.26165 0.26331 0.26900 0.27056 0.27726 Eigenvalues --- 0.28134 0.33050 0.36748 0.39346 0.48810 Eigenvalues --- 0.49377 0.51392 0.52156 0.53362 0.53960 Eigenvalues --- 0.72281 Eigenvectors required to have negative eigenvalues: R18 R15 D20 D23 D10 1 -0.65235 -0.47036 -0.26415 -0.23544 0.18536 A30 D13 A31 D54 A24 1 0.16868 0.14936 0.14568 -0.14309 0.08941 RFO step: Lambda0=1.577078666D-05 Lambda=-3.33168724D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00427928 RMS(Int)= 0.00001683 Iteration 2 RMS(Cart)= 0.00001575 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76091 -0.00005 0.00000 -0.00069 -0.00069 2.76022 R2 2.75388 0.00032 0.00000 0.00040 0.00040 2.75427 R3 2.59645 -0.00023 0.00000 -0.00048 -0.00047 2.59598 R4 2.75453 0.00026 0.00000 -0.00020 -0.00020 2.75433 R5 2.59185 0.00143 0.00000 0.00548 0.00548 2.59733 R6 2.56037 -0.00034 0.00000 -0.00026 -0.00026 2.56011 R7 2.05969 -0.00002 0.00000 -0.00011 -0.00011 2.05958 R8 2.73631 0.00025 0.00000 0.00040 0.00040 2.73671 R9 2.05895 -0.00002 0.00000 -0.00003 -0.00003 2.05892 R10 2.56092 -0.00059 0.00000 -0.00093 -0.00093 2.56000 R11 2.05896 -0.00002 0.00000 0.00000 0.00000 2.05897 R12 2.05973 -0.00002 0.00000 -0.00013 -0.00013 2.05960 R13 2.04825 0.00008 0.00000 0.00048 0.00048 2.04873 R14 2.05182 0.00001 0.00000 0.00035 0.00035 2.05217 R15 4.47484 0.00063 0.00000 -0.00193 -0.00193 4.47291 R16 2.04866 0.00005 0.00000 -0.00025 -0.00025 2.04841 R17 2.05115 0.00020 0.00000 0.00063 0.00063 2.05178 R18 4.49294 0.00075 0.00000 -0.01476 -0.01476 4.47818 R19 2.68999 0.00017 0.00000 0.00042 0.00042 2.69041 R20 2.69337 0.00019 0.00000 0.00025 0.00025 2.69362 A1 2.05829 -0.00001 0.00000 0.00073 0.00072 2.05901 A2 2.09276 0.00005 0.00000 -0.00154 -0.00154 2.09122 A3 2.11730 -0.00003 0.00000 0.00145 0.00145 2.11875 A4 2.05888 -0.00008 0.00000 -0.00010 -0.00010 2.05878 A5 2.09272 -0.00009 0.00000 -0.00082 -0.00084 2.09188 A6 2.11837 0.00015 0.00000 -0.00003 -0.00003 2.11834 A7 2.11955 -0.00003 0.00000 -0.00043 -0.00043 2.11911 A8 2.04393 0.00005 0.00000 0.00027 0.00027 2.04420 A9 2.11958 -0.00002 0.00000 0.00016 0.00016 2.11974 A10 2.10460 0.00006 0.00000 0.00034 0.00034 2.10494 A11 2.12312 -0.00006 0.00000 -0.00022 -0.00022 2.12291 A12 2.05546 0.00001 0.00000 -0.00013 -0.00013 2.05533 A13 2.10481 0.00005 0.00000 0.00017 0.00017 2.10498 A14 2.05542 0.00002 0.00000 -0.00011 -0.00011 2.05532 A15 2.12294 -0.00007 0.00000 -0.00006 -0.00006 2.12288 A16 2.11974 0.00000 0.00000 -0.00072 -0.00072 2.11902 A17 2.04380 0.00007 0.00000 0.00046 0.00046 2.04426 A18 2.11952 -0.00007 0.00000 0.00026 0.00026 2.11978 A19 2.11444 -0.00014 0.00000 -0.00009 -0.00009 2.11435 A20 2.16644 0.00015 0.00000 0.00145 0.00144 2.16789 A21 1.59566 0.00019 0.00000 -0.00247 -0.00247 1.59318 A22 1.95315 -0.00003 0.00000 -0.00228 -0.00228 1.95087 A23 1.97053 0.00006 0.00000 0.00729 0.00730 1.97783 A24 1.44901 -0.00017 0.00000 -0.00136 -0.00136 1.44765 A25 2.11500 0.00019 0.00000 -0.00001 -0.00001 2.11499 A26 2.16987 -0.00010 0.00000 -0.00260 -0.00264 2.16723 A27 1.59070 -0.00013 0.00000 0.00145 0.00144 1.59214 A28 1.95140 -0.00008 0.00000 0.00004 0.00004 1.95144 A29 1.98339 -0.00004 0.00000 -0.00418 -0.00418 1.97921 A30 1.43545 0.00011 0.00000 0.01004 0.01006 1.44551 A31 1.27781 -0.00010 0.00000 0.00178 0.00178 1.27959 A32 1.97220 0.00011 0.00000 0.00257 0.00257 1.97477 A33 1.86304 0.00017 0.00000 0.00271 0.00271 1.86575 A34 1.99083 0.00007 0.00000 -0.00399 -0.00400 1.98683 A35 1.87041 -0.00012 0.00000 0.00144 0.00143 1.87184 A36 2.24899 -0.00010 0.00000 -0.00221 -0.00222 2.24676 D1 0.00220 -0.00007 0.00000 -0.00056 -0.00056 0.00164 D2 -2.96785 0.00001 0.00000 0.00557 0.00557 -2.96228 D3 2.96203 0.00000 0.00000 0.00349 0.00348 2.96552 D4 -0.00801 0.00008 0.00000 0.00961 0.00961 0.00160 D5 -0.02597 0.00004 0.00000 0.00056 0.00056 -0.02541 D6 3.13223 0.00005 0.00000 0.00075 0.00075 3.13298 D7 -2.98312 -0.00005 0.00000 -0.00322 -0.00322 -2.98634 D8 0.17508 -0.00003 0.00000 -0.00303 -0.00303 0.17205 D9 -2.85116 -0.00027 0.00000 -0.01160 -0.01160 -2.86276 D10 0.64929 -0.00020 0.00000 -0.00788 -0.00788 0.64141 D11 -0.79118 -0.00012 0.00000 -0.00446 -0.00446 -0.79564 D12 0.10239 -0.00019 0.00000 -0.00751 -0.00750 0.09489 D13 -2.68034 -0.00012 0.00000 -0.00378 -0.00379 -2.68413 D14 2.16237 -0.00004 0.00000 -0.00037 -0.00036 2.16201 D15 0.02173 0.00008 0.00000 0.00161 0.00161 0.02334 D16 -3.13685 0.00007 0.00000 0.00176 0.00176 -3.13509 D17 2.98912 -0.00002 0.00000 -0.00470 -0.00470 2.98442 D18 -0.16946 -0.00004 0.00000 -0.00455 -0.00455 -0.17401 D19 2.86932 -0.00009 0.00000 -0.00857 -0.00858 2.86074 D20 -0.62349 -0.00007 0.00000 -0.01787 -0.01787 -0.64136 D21 0.79692 -0.00002 0.00000 -0.00448 -0.00448 0.79243 D22 -0.09475 0.00001 0.00000 -0.00222 -0.00222 -0.09697 D23 2.69563 0.00003 0.00000 -0.01152 -0.01152 2.68411 D24 -2.16715 0.00009 0.00000 0.00187 0.00187 -2.16528 D25 -0.02269 -0.00005 0.00000 -0.00256 -0.00256 -0.02524 D26 3.12219 -0.00002 0.00000 -0.00129 -0.00129 3.12090 D27 3.13663 -0.00004 0.00000 -0.00271 -0.00272 3.13391 D28 -0.00168 0.00000 0.00000 -0.00145 -0.00145 -0.00313 D29 -0.00161 0.00002 0.00000 0.00250 0.00250 0.00090 D30 -3.13930 0.00003 0.00000 0.00304 0.00304 -3.13626 D31 3.13683 -0.00002 0.00000 0.00128 0.00128 3.13811 D32 -0.00087 -0.00001 0.00000 0.00182 0.00182 0.00096 D33 0.02626 -0.00001 0.00000 -0.00148 -0.00148 0.02478 D34 -3.13266 -0.00002 0.00000 -0.00168 -0.00168 -3.13434 D35 -3.11938 -0.00002 0.00000 -0.00204 -0.00204 -3.12142 D36 0.00489 -0.00003 0.00000 -0.00224 -0.00224 0.00264 D37 0.87732 0.00021 0.00000 0.00390 0.00390 0.88123 D38 -1.03474 0.00018 0.00000 0.00812 0.00812 -1.02662 D39 2.68141 0.00001 0.00000 0.00521 0.00521 2.68662 D40 3.05731 0.00017 0.00000 0.00486 0.00486 3.06217 D41 1.14525 0.00015 0.00000 0.00907 0.00908 1.15433 D42 -1.42179 -0.00002 0.00000 0.00617 0.00617 -1.41561 D43 -1.29072 0.00007 0.00000 0.00205 0.00205 -1.28867 D44 3.08041 0.00004 0.00000 0.00626 0.00626 3.08667 D45 0.51337 -0.00013 0.00000 0.00336 0.00336 0.51673 D46 -0.88082 0.00015 0.00000 0.00068 0.00068 -0.88014 D47 1.00751 0.00022 0.00000 0.00487 0.00486 1.01237 D48 -2.67524 -0.00003 0.00000 -0.00233 -0.00233 -2.67758 D49 -3.06299 0.00002 0.00000 0.00128 0.00129 -3.06171 D50 -1.17466 0.00009 0.00000 0.00548 0.00547 -1.16919 D51 1.42577 -0.00016 0.00000 -0.00173 -0.00173 1.42404 D52 1.29221 0.00006 0.00000 -0.00286 -0.00284 1.28936 D53 -3.10265 0.00013 0.00000 0.00133 0.00134 -3.10131 D54 -0.50221 -0.00012 0.00000 -0.00587 -0.00586 -0.50807 Item Value Threshold Converged? Maximum Force 0.001429 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.020752 0.001800 NO RMS Displacement 0.004281 0.001200 NO Predicted change in Energy=-8.801093D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753925 -0.704069 -0.480184 2 6 0 0.784203 0.753967 -0.398329 3 6 0 1.981550 1.383202 0.144632 4 6 0 3.049159 0.647864 0.538140 5 6 0 3.018393 -0.797819 0.458421 6 6 0 1.921939 -1.439473 -0.011964 7 6 0 -0.420848 -1.346774 -0.786742 8 6 0 -0.362824 1.476045 -0.626450 9 1 0 1.987062 2.471381 0.205266 10 1 0 3.953212 1.115580 0.926746 11 1 0 3.900560 -1.343375 0.792017 12 1 0 1.881299 -2.526969 -0.071686 13 1 0 -0.542294 -2.408989 -0.606973 14 1 0 -1.156750 -0.970664 -1.491225 15 1 0 -0.440867 2.514909 -0.327003 16 1 0 -1.112872 1.211896 -1.365722 17 16 0 -1.621171 0.005375 0.740815 18 8 0 -1.137493 -0.094164 2.076133 19 8 0 -2.969908 0.051782 0.281980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460645 0.000000 3 C 2.500831 1.457526 0.000000 4 C 2.851807 2.453213 1.354754 0.000000 5 C 2.453076 2.851958 2.435233 1.448207 0.000000 6 C 1.457499 2.500980 2.827644 2.435204 1.354693 7 C 1.373732 2.452779 3.753896 4.216022 3.698670 8 C 2.453858 1.374448 2.469671 3.699159 4.216637 9 H 3.474759 2.181905 1.089882 2.136368 3.437354 10 H 3.940307 3.453869 2.137938 1.089535 2.180439 11 H 3.453768 3.940488 3.396458 2.180452 1.089558 12 H 2.181927 3.474889 3.917433 3.437347 2.136342 13 H 2.145463 3.436192 4.616861 4.853263 4.050854 14 H 2.178063 2.817104 4.250369 4.942431 4.611162 15 H 3.436977 2.146346 2.715014 4.051494 4.853611 16 H 2.817807 2.178174 3.447602 4.611434 4.943056 17 S 2.763192 2.764754 3.903004 4.718670 4.717035 18 O 3.237932 3.245799 3.954964 4.521513 4.514810 19 O 3.875453 3.879334 5.129179 6.053932 6.050843 6 7 8 9 10 6 C 0.000000 7 C 2.469316 0.000000 8 C 3.754727 2.827961 0.000000 9 H 3.917424 4.621733 2.684103 0.000000 10 H 3.396402 5.303926 4.601144 2.494890 0.000000 11 H 2.137887 4.600767 5.304490 4.307913 2.463207 12 H 1.089893 2.684035 4.622550 5.007135 4.307884 13 H 2.714119 1.084143 3.889225 5.556563 5.914767 14 H 3.447655 1.085959 2.713768 4.960778 6.025838 15 H 4.617276 3.889005 1.083974 2.485969 4.778906 16 H 4.251176 2.713100 1.085758 3.696471 5.561466 17 S 3.899729 2.366963 2.369751 4.403106 5.686904 18 O 3.940829 3.206036 3.220191 4.454774 5.357225 19 O 5.122540 3.097714 3.106551 5.516512 7.033988 11 12 13 14 15 11 H 0.000000 12 H 2.494853 0.000000 13 H 4.778248 2.484805 0.000000 14 H 5.561339 3.696879 1.796729 0.000000 15 H 5.914943 5.556814 4.932894 3.743945 0.000000 16 H 6.026587 4.961724 3.743270 2.186606 1.796767 17 S 5.684299 4.397751 2.968106 2.479988 2.971719 18 O 5.347098 4.432243 3.593290 3.673509 3.614916 19 O 7.029220 5.505383 3.569165 2.734445 3.582444 16 17 18 19 16 H 0.000000 17 S 2.480234 0.000000 18 O 3.681409 1.423702 0.000000 19 O 2.740323 1.425404 2.568663 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.652800 -0.723999 -0.650543 2 6 0 0.656063 0.736603 -0.639827 3 6 0 1.804437 1.413088 -0.049922 4 6 0 2.853545 0.717211 0.450563 5 6 0 2.849470 -0.730960 0.441324 6 6 0 1.797001 -1.414482 -0.068872 7 6 0 -0.488903 -1.401974 -1.002687 8 6 0 -0.483303 1.425893 -0.980168 9 1 0 1.789859 2.502853 -0.043525 10 1 0 3.722181 1.219570 0.875058 11 1 0 3.714867 -1.243581 0.860184 12 1 0 1.776464 -2.504153 -0.076750 13 1 0 -0.606678 -2.456146 -0.778595 14 1 0 -1.180730 -1.074064 -1.772854 15 1 0 -0.596720 2.476579 -0.738933 16 1 0 -1.177489 1.112458 -1.753947 17 16 0 -1.809843 0.001393 0.371429 18 8 0 -1.416506 -0.024028 1.739482 19 8 0 -3.124862 0.001018 -0.178570 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0044705 0.7018490 0.6551736 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7463034082 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic unfrozen transition state PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001817 -0.000417 -0.000347 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.400737770690E-02 A.U. after 16 cycles NFock= 15 Conv=0.26D-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 0.000377998 0.000708981 -0.000076435 2 6 -0.000094520 -0.000113806 -0.000165320 3 6 -0.000234979 -0.000038497 0.000023422 4 6 0.000083211 -0.000113365 0.000005796 5 6 0.000142305 0.000157196 0.000041076 6 6 -0.000215710 0.000021343 -0.000027489 7 6 -0.000207696 -0.000285133 -0.000137709 8 6 0.000524664 -0.000259354 0.000079835 9 1 0.000019686 0.000000635 0.000005580 10 1 -0.000009799 0.000009586 0.000003388 11 1 -0.000002402 -0.000008706 -0.000006462 12 1 0.000007427 -0.000004534 0.000011224 13 1 -0.000073386 0.000013641 -0.000037217 14 1 0.000030219 0.000012065 0.000056519 15 1 0.000001505 0.000009165 -0.000030399 16 1 -0.000046112 -0.000042798 0.000031598 17 16 -0.000040555 -0.000409161 -0.000020168 18 8 -0.000059490 0.000184355 0.000202602 19 8 -0.000202365 0.000158386 0.000040160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708981 RMS 0.000172605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000461377 RMS 0.000100778 Search for a saddle point. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03418 0.00366 0.00585 0.00922 0.01143 Eigenvalues --- 0.01245 0.01467 0.01868 0.01977 0.02354 Eigenvalues --- 0.02625 0.02717 0.02763 0.02963 0.03355 Eigenvalues --- 0.03472 0.03619 0.04057 0.04576 0.05178 Eigenvalues --- 0.05590 0.05817 0.06002 0.07089 0.10269 Eigenvalues --- 0.10645 0.10915 0.11304 0.11479 0.11823 Eigenvalues --- 0.15043 0.15464 0.16081 0.25574 0.25702 Eigenvalues --- 0.26180 0.26332 0.26915 0.27085 0.27725 Eigenvalues --- 0.28134 0.33045 0.37140 0.39438 0.48949 Eigenvalues --- 0.49377 0.51405 0.52205 0.53366 0.53959 Eigenvalues --- 0.72428 Eigenvectors required to have negative eigenvalues: R18 R15 D20 D23 D10 1 -0.60962 -0.49677 -0.26307 -0.22676 0.20881 D13 A30 D54 A31 A24 1 0.16039 0.14906 -0.14709 0.13664 0.10067 RFO step: Lambda0=7.281636686D-07 Lambda=-1.10479298D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00475830 RMS(Int)= 0.00002141 Iteration 2 RMS(Cart)= 0.00001938 RMS(Int)= 0.00000704 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76022 -0.00046 0.00000 -0.00176 -0.00175 2.75847 R2 2.75427 -0.00007 0.00000 -0.00006 -0.00006 2.75422 R3 2.59598 0.00040 0.00000 0.00199 0.00199 2.59797 R4 2.75433 -0.00011 0.00000 -0.00045 -0.00045 2.75387 R5 2.59733 -0.00041 0.00000 -0.00122 -0.00122 2.59611 R6 2.56011 0.00005 0.00000 0.00022 0.00022 2.56033 R7 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05955 R8 2.73671 -0.00012 0.00000 -0.00034 -0.00034 2.73638 R9 2.05892 0.00000 0.00000 -0.00001 -0.00001 2.05891 R10 2.56000 0.00014 0.00000 0.00038 0.00038 2.56037 R11 2.05897 0.00000 0.00000 -0.00004 -0.00004 2.05892 R12 2.05960 0.00000 0.00000 -0.00004 -0.00004 2.05956 R13 2.04873 -0.00001 0.00000 -0.00039 -0.00039 2.04834 R14 2.05217 -0.00005 0.00000 -0.00048 -0.00048 2.05169 R15 4.47291 0.00014 0.00000 0.00711 0.00710 4.48002 R16 2.04841 0.00000 0.00000 0.00049 0.00049 2.04890 R17 2.05178 0.00002 0.00000 0.00026 0.00026 2.05204 R18 4.47818 0.00016 0.00000 -0.01050 -0.01050 4.46768 R19 2.69041 0.00016 0.00000 0.00043 0.00043 2.69084 R20 2.69362 0.00018 0.00000 0.00060 0.00060 2.69422 A1 2.05901 0.00001 0.00000 -0.00005 -0.00005 2.05896 A2 2.09122 -0.00002 0.00000 0.00120 0.00121 2.09243 A3 2.11875 0.00001 0.00000 -0.00112 -0.00112 2.11763 A4 2.05878 0.00008 0.00000 0.00060 0.00060 2.05938 A5 2.09188 -0.00004 0.00000 -0.00168 -0.00168 2.09020 A6 2.11834 -0.00005 0.00000 0.00074 0.00074 2.11908 A7 2.11911 0.00002 0.00000 -0.00025 -0.00025 2.11886 A8 2.04420 0.00001 0.00000 0.00040 0.00040 2.04460 A9 2.11974 -0.00003 0.00000 -0.00016 -0.00016 2.11959 A10 2.10494 -0.00007 0.00000 -0.00017 -0.00017 2.10477 A11 2.12291 0.00002 0.00000 -0.00012 -0.00012 2.12279 A12 2.05533 0.00005 0.00000 0.00029 0.00029 2.05561 A13 2.10498 -0.00006 0.00000 -0.00011 -0.00012 2.10486 A14 2.05532 0.00004 0.00000 0.00026 0.00026 2.05558 A15 2.12288 0.00002 0.00000 -0.00015 -0.00015 2.12273 A16 2.11902 0.00001 0.00000 -0.00012 -0.00012 2.11890 A17 2.04426 0.00000 0.00000 0.00038 0.00038 2.04464 A18 2.11978 -0.00002 0.00000 -0.00027 -0.00027 2.11951 A19 2.11435 0.00009 0.00000 0.00102 0.00102 2.11537 A20 2.16789 -0.00008 0.00000 -0.00074 -0.00075 2.16713 A21 1.59318 0.00007 0.00000 -0.00043 -0.00045 1.59274 A22 1.95087 -0.00001 0.00000 0.00010 0.00011 1.95099 A23 1.97783 -0.00007 0.00000 0.00454 0.00454 1.98237 A24 1.44765 -0.00003 0.00000 -0.00554 -0.00554 1.44211 A25 2.11499 -0.00008 0.00000 -0.00249 -0.00249 2.11250 A26 2.16723 0.00004 0.00000 0.00211 0.00209 2.16932 A27 1.59214 0.00026 0.00000 0.00539 0.00539 1.59753 A28 1.95144 0.00002 0.00000 -0.00142 -0.00142 1.95002 A29 1.97921 -0.00010 0.00000 -0.00392 -0.00392 1.97530 A30 1.44551 -0.00012 0.00000 0.00414 0.00413 1.44964 A31 1.27959 -0.00022 0.00000 -0.00011 -0.00011 1.27948 A32 1.97477 0.00020 0.00000 0.00895 0.00895 1.98372 A33 1.86575 0.00009 0.00000 -0.00029 -0.00029 1.86546 A34 1.98683 -0.00002 0.00000 -0.00542 -0.00543 1.98141 A35 1.87184 0.00006 0.00000 0.00071 0.00070 1.87254 A36 2.24676 -0.00013 0.00000 -0.00238 -0.00243 2.24433 D1 0.00164 -0.00001 0.00000 0.00002 0.00001 0.00165 D2 -2.96228 0.00000 0.00000 0.00203 0.00203 -2.96025 D3 2.96552 -0.00002 0.00000 0.00012 0.00012 2.96564 D4 0.00160 0.00000 0.00000 0.00214 0.00214 0.00374 D5 -0.02541 -0.00001 0.00000 -0.00226 -0.00226 -0.02767 D6 3.13298 0.00000 0.00000 -0.00186 -0.00186 3.13112 D7 -2.98634 0.00000 0.00000 -0.00262 -0.00262 -2.98896 D8 0.17205 0.00001 0.00000 -0.00222 -0.00222 0.16983 D9 -2.86276 -0.00002 0.00000 -0.00304 -0.00304 -2.86579 D10 0.64141 -0.00001 0.00000 -0.00439 -0.00439 0.63702 D11 -0.79564 -0.00002 0.00000 0.00256 0.00256 -0.79308 D12 0.09489 -0.00003 0.00000 -0.00280 -0.00280 0.09209 D13 -2.68413 -0.00002 0.00000 -0.00416 -0.00416 -2.68829 D14 2.16201 -0.00003 0.00000 0.00280 0.00280 2.16481 D15 0.02334 0.00003 0.00000 0.00254 0.00254 0.02588 D16 -3.13509 0.00001 0.00000 0.00195 0.00195 -3.13315 D17 2.98442 0.00001 0.00000 0.00023 0.00023 2.98465 D18 -0.17401 -0.00001 0.00000 -0.00036 -0.00036 -0.17437 D19 2.86074 0.00006 0.00000 -0.00299 -0.00299 2.85775 D20 -0.64136 0.00000 0.00000 -0.00964 -0.00964 -0.65100 D21 0.79243 0.00003 0.00000 -0.00110 -0.00109 0.79134 D22 -0.09697 0.00006 0.00000 -0.00088 -0.00088 -0.09785 D23 2.68411 0.00001 0.00000 -0.00752 -0.00753 2.67658 D24 -2.16528 0.00004 0.00000 0.00102 0.00102 -2.16426 D25 -0.02524 -0.00001 0.00000 -0.00289 -0.00289 -0.02814 D26 3.12090 -0.00001 0.00000 -0.00235 -0.00235 3.11855 D27 3.13391 0.00000 0.00000 -0.00228 -0.00228 3.13164 D28 -0.00313 0.00001 0.00000 -0.00173 -0.00173 -0.00486 D29 0.00090 -0.00001 0.00000 0.00059 0.00059 0.00149 D30 -3.13626 0.00000 0.00000 0.00161 0.00161 -3.13464 D31 3.13811 -0.00001 0.00000 0.00007 0.00007 3.13818 D32 0.00096 0.00000 0.00000 0.00109 0.00109 0.00205 D33 0.02478 0.00002 0.00000 0.00202 0.00202 0.02681 D34 -3.13434 0.00001 0.00000 0.00161 0.00161 -3.13272 D35 -3.12142 0.00001 0.00000 0.00096 0.00096 -3.12046 D36 0.00264 0.00000 0.00000 0.00055 0.00055 0.00320 D37 0.88123 -0.00014 0.00000 -0.00268 -0.00268 0.87855 D38 -1.02662 -0.00001 0.00000 0.00483 0.00484 -1.02178 D39 2.68662 -0.00015 0.00000 -0.00187 -0.00188 2.68474 D40 3.06217 -0.00003 0.00000 -0.00026 -0.00026 3.06191 D41 1.15433 0.00011 0.00000 0.00725 0.00726 1.16159 D42 -1.41561 -0.00003 0.00000 0.00054 0.00054 -1.41508 D43 -1.28867 -0.00005 0.00000 -0.00230 -0.00231 -1.29098 D44 3.08667 0.00008 0.00000 0.00521 0.00521 3.09188 D45 0.51673 -0.00006 0.00000 -0.00150 -0.00151 0.51521 D46 -0.88014 -0.00005 0.00000 0.00146 0.00145 -0.87869 D47 1.01237 0.00009 0.00000 0.01223 0.01221 1.02458 D48 -2.67758 -0.00008 0.00000 0.00196 0.00196 -2.67562 D49 -3.06171 -0.00007 0.00000 0.00266 0.00266 -3.05905 D50 -1.16919 0.00008 0.00000 0.01343 0.01341 -1.15578 D51 1.42404 -0.00010 0.00000 0.00316 0.00317 1.42721 D52 1.28936 -0.00004 0.00000 0.00260 0.00261 1.29198 D53 -3.10131 0.00010 0.00000 0.01337 0.01337 -3.08794 D54 -0.50807 -0.00007 0.00000 0.00310 0.00312 -0.50495 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.032283 0.001800 NO RMS Displacement 0.004759 0.001200 NO Predicted change in Energy=-5.160947D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755071 -0.704648 -0.480028 2 6 0 0.784758 0.752410 -0.397121 3 6 0 1.981341 1.382386 0.146022 4 6 0 3.050716 0.647699 0.536329 5 6 0 3.020699 -0.797786 0.455993 6 6 0 1.923410 -1.439868 -0.012431 7 6 0 -0.419566 -1.349534 -0.787260 8 6 0 -0.363730 1.471787 -0.622529 9 1 0 1.985493 2.470419 0.209132 10 1 0 3.955195 1.116085 0.923114 11 1 0 3.903410 -1.343222 0.788272 12 1 0 1.882924 -2.527404 -0.071132 13 1 0 -0.539402 -2.412314 -0.611034 14 1 0 -1.157160 -0.971751 -1.488682 15 1 0 -0.441883 2.509718 -0.318966 16 1 0 -1.111858 1.212906 -1.365797 17 16 0 -1.624245 0.006688 0.739086 18 8 0 -1.146703 -0.077081 2.077935 19 8 0 -2.972194 0.053214 0.276971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459717 0.000000 3 C 2.500278 1.457287 0.000000 4 C 2.851633 2.452929 1.354868 0.000000 5 C 2.453137 2.851376 2.435056 1.448028 0.000000 6 C 1.457468 2.500120 2.827292 2.435137 1.354892 7 C 1.374787 2.453726 3.754831 4.217071 3.699395 8 C 2.451304 1.373803 2.469416 3.698717 4.215273 9 H 3.474181 2.181940 1.089870 2.136367 3.437115 10 H 3.940136 3.453542 2.137964 1.089528 2.180456 11 H 3.453752 3.939901 3.396436 2.180443 1.089536 12 H 2.182129 3.474107 3.917052 3.437154 2.136345 13 H 2.146845 3.437242 4.618119 4.854799 4.052106 14 H 2.178383 2.816963 4.250224 4.942621 4.611565 15 H 3.433773 2.144502 2.712767 4.049307 4.850734 16 H 2.819047 2.178886 3.447057 4.611352 4.943666 17 S 2.766475 2.765929 3.904423 4.723057 4.722587 18 O 3.248655 3.247229 3.955627 4.529920 4.529608 19 O 3.878132 3.880459 5.130434 6.057733 6.055660 6 7 8 9 10 6 C 0.000000 7 C 2.469425 0.000000 8 C 3.752461 2.826678 0.000000 9 H 3.917051 4.622677 2.684729 0.000000 10 H 3.396511 5.305016 4.600940 2.494738 0.000000 11 H 2.137958 4.601137 5.303123 4.307861 2.463546 12 H 1.089871 2.683594 4.620067 5.006726 4.307882 13 H 2.714668 1.083936 3.888089 5.557774 5.916470 14 H 3.447951 1.085706 2.711205 4.960582 6.025943 15 H 4.613872 3.887625 1.084232 2.484469 4.776952 16 H 4.252254 2.716629 1.085893 3.695311 5.560892 17 S 3.904250 2.370722 2.364193 4.402389 5.691641 18 O 3.956313 3.218262 3.210070 4.448914 5.365316 19 O 5.126402 3.101000 3.102505 5.515990 7.038176 11 12 13 14 15 11 H 0.000000 12 H 2.494639 0.000000 13 H 4.779079 2.484432 0.000000 14 H 5.561643 3.697515 1.796417 0.000000 15 H 5.912081 5.553265 4.931655 3.741722 0.000000 16 H 6.027165 4.963346 3.746945 2.188579 1.796231 17 S 5.690312 4.402081 2.975110 2.477592 2.963548 18 O 5.363766 4.449855 3.612850 3.677133 3.596309 19 O 7.034586 5.509350 3.575732 2.731745 3.576595 16 17 18 19 16 H 0.000000 17 S 2.479523 0.000000 18 O 3.677577 1.423932 0.000000 19 O 2.739420 1.425722 2.567659 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.656020 -0.731711 -0.641721 2 6 0 0.656692 0.728001 -0.645717 3 6 0 1.803285 1.413084 -0.062904 4 6 0 2.855209 0.724547 0.442113 5 6 0 2.853848 -0.723468 0.447944 6 6 0 1.801411 -1.414191 -0.053067 7 6 0 -0.484507 -1.417184 -0.987213 8 6 0 -0.485134 1.409491 -0.990881 9 1 0 1.785733 2.502808 -0.065900 10 1 0 3.723645 1.233188 0.859455 11 1 0 3.720490 -1.230328 0.871160 12 1 0 1.782410 -2.503885 -0.048145 13 1 0 -0.599057 -2.469772 -0.755149 14 1 0 -1.178569 -1.096718 -1.758145 15 1 0 -0.600363 2.461882 -0.756880 16 1 0 -1.176676 1.091848 -1.765501 17 16 0 -1.811859 0.003091 0.369724 18 8 0 -1.425319 0.008802 1.740175 19 8 0 -3.125782 -0.005039 -0.183651 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0066333 0.7007125 0.6540954 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6931499397 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic unfrozen transition state PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.006097 0.000394 -0.000434 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.400695154639E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-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 -0.000313189 -0.000507729 -0.000242976 2 6 0.000413782 -0.000693265 0.000173529 3 6 -0.000091152 -0.000011280 -0.000003775 4 6 0.000063303 -0.000078206 0.000016572 5 6 0.000014235 0.000041114 0.000026771 6 6 -0.000050539 0.000069147 -0.000067736 7 6 0.000523714 0.000543702 0.000239729 8 6 -0.000593844 0.000823452 -0.000040762 9 1 0.000010126 0.000007365 -0.000023111 10 1 -0.000011560 0.000000911 0.000032370 11 1 0.000003816 -0.000001910 -0.000008315 12 1 0.000001687 -0.000001913 -0.000016708 13 1 -0.000035499 0.000057493 0.000109647 14 1 0.000033073 -0.000050476 -0.000133365 15 1 -0.000101076 0.000090919 -0.000084276 16 1 0.000041674 -0.000197242 0.000059343 17 16 0.000122984 -0.000223923 -0.000054580 18 8 -0.000016442 0.000030280 -0.000008578 19 8 -0.000015093 0.000101560 0.000026221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823452 RMS 0.000228678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000754158 RMS 0.000112954 Search for a saddle point. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03402 0.00229 0.00651 0.00962 0.01143 Eigenvalues --- 0.01248 0.01461 0.01867 0.01980 0.02361 Eigenvalues --- 0.02617 0.02720 0.02765 0.02963 0.03365 Eigenvalues --- 0.03613 0.03668 0.04074 0.04569 0.05192 Eigenvalues --- 0.05569 0.05722 0.05982 0.07086 0.10237 Eigenvalues --- 0.10751 0.10916 0.11300 0.11509 0.11812 Eigenvalues --- 0.15048 0.15464 0.16093 0.25577 0.25705 Eigenvalues --- 0.26192 0.26333 0.26917 0.27105 0.27725 Eigenvalues --- 0.28134 0.33079 0.37423 0.39473 0.48931 Eigenvalues --- 0.49378 0.51407 0.52242 0.53367 0.53961 Eigenvalues --- 0.72548 Eigenvectors required to have negative eigenvalues: R18 R15 D20 D23 D10 1 -0.61937 -0.47517 -0.27353 -0.23381 0.20847 D13 A30 D54 A31 A24 1 0.16603 0.14754 -0.14499 0.13687 0.09379 RFO step: Lambda0=2.463209963D-07 Lambda=-8.78792027D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00275796 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75847 -0.00003 0.00000 0.00002 0.00002 2.75848 R2 2.75422 -0.00007 0.00000 0.00019 0.00019 2.75441 R3 2.59797 -0.00063 0.00000 -0.00269 -0.00269 2.59528 R4 2.75387 -0.00003 0.00000 0.00011 0.00011 2.75398 R5 2.59611 0.00075 0.00000 0.00281 0.00281 2.59892 R6 2.56033 0.00007 0.00000 -0.00003 -0.00003 2.56030 R7 2.05955 0.00001 0.00000 0.00006 0.00006 2.05961 R8 2.73638 -0.00006 0.00000 0.00010 0.00010 2.73648 R9 2.05891 0.00000 0.00000 -0.00001 -0.00001 2.05890 R10 2.56037 0.00001 0.00000 -0.00026 -0.00026 2.56012 R11 2.05892 0.00000 0.00000 0.00001 0.00001 2.05893 R12 2.05956 0.00000 0.00000 0.00003 0.00003 2.05959 R13 2.04834 -0.00003 0.00000 0.00008 0.00008 2.04842 R14 2.05169 0.00005 0.00000 0.00002 0.00002 2.05171 R15 4.48002 -0.00004 0.00000 0.00612 0.00612 4.48614 R16 2.04890 0.00007 0.00000 -0.00022 -0.00022 2.04868 R17 2.05204 -0.00002 0.00000 -0.00004 -0.00004 2.05200 R18 4.46768 -0.00005 0.00000 -0.00244 -0.00244 4.46524 R19 2.69084 -0.00002 0.00000 -0.00009 -0.00009 2.69075 R20 2.69422 0.00001 0.00000 -0.00003 -0.00003 2.69420 A1 2.05896 0.00001 0.00000 0.00001 0.00001 2.05897 A2 2.09243 -0.00003 0.00000 -0.00069 -0.00069 2.09174 A3 2.11763 0.00001 0.00000 0.00079 0.00079 2.11842 A4 2.05938 -0.00002 0.00000 -0.00023 -0.00023 2.05915 A5 2.09020 0.00005 0.00000 0.00190 0.00190 2.09210 A6 2.11908 -0.00003 0.00000 -0.00154 -0.00154 2.11754 A7 2.11886 0.00002 0.00000 0.00022 0.00022 2.11908 A8 2.04460 -0.00001 0.00000 -0.00007 -0.00007 2.04453 A9 2.11959 -0.00001 0.00000 -0.00015 -0.00015 2.11943 A10 2.10477 -0.00002 0.00000 -0.00006 -0.00006 2.10471 A11 2.12279 0.00001 0.00000 0.00006 0.00006 2.12285 A12 2.05561 0.00001 0.00000 0.00000 0.00000 2.05561 A13 2.10486 -0.00002 0.00000 -0.00009 -0.00009 2.10477 A14 2.05558 0.00001 0.00000 -0.00002 -0.00002 2.05557 A15 2.12273 0.00001 0.00000 0.00011 0.00011 2.12284 A16 2.11890 0.00003 0.00000 0.00017 0.00017 2.11908 A17 2.04464 -0.00002 0.00000 -0.00028 -0.00028 2.04437 A18 2.11951 -0.00001 0.00000 0.00011 0.00011 2.11962 A19 2.11537 -0.00010 0.00000 -0.00049 -0.00050 2.11487 A20 2.16713 0.00009 0.00000 0.00254 0.00254 2.16967 A21 1.59274 0.00014 0.00000 0.00022 0.00022 1.59296 A22 1.95099 0.00000 0.00000 -0.00118 -0.00118 1.94980 A23 1.98237 -0.00011 0.00000 -0.00166 -0.00166 1.98071 A24 1.44211 0.00002 0.00000 -0.00058 -0.00058 1.44153 A25 2.11250 0.00020 0.00000 0.00186 0.00186 2.11437 A26 2.16932 -0.00019 0.00000 -0.00361 -0.00361 2.16572 A27 1.59753 -0.00021 0.00000 -0.00092 -0.00092 1.59660 A28 1.95002 0.00001 0.00000 0.00171 0.00171 1.95174 A29 1.97530 0.00007 0.00000 0.00108 0.00108 1.97637 A30 1.44964 0.00001 0.00000 -0.00099 -0.00099 1.44865 A31 1.27948 0.00004 0.00000 0.00016 0.00016 1.27964 A32 1.98372 -0.00003 0.00000 0.00170 0.00170 1.98542 A33 1.86546 0.00008 0.00000 -0.00012 -0.00012 1.86533 A34 1.98141 0.00007 0.00000 -0.00191 -0.00192 1.97949 A35 1.87254 -0.00012 0.00000 -0.00021 -0.00021 1.87234 A36 2.24433 -0.00001 0.00000 0.00031 0.00030 2.24464 D1 0.00165 0.00001 0.00000 -0.00201 -0.00201 -0.00036 D2 -2.96025 0.00000 0.00000 -0.00260 -0.00260 -2.96285 D3 2.96564 -0.00002 0.00000 -0.00125 -0.00125 2.96439 D4 0.00374 -0.00002 0.00000 -0.00184 -0.00184 0.00189 D5 -0.02767 0.00000 0.00000 0.00149 0.00149 -0.02619 D6 3.13112 0.00000 0.00000 0.00119 0.00119 3.13231 D7 -2.98896 0.00004 0.00000 0.00088 0.00088 -2.98809 D8 0.16983 0.00003 0.00000 0.00058 0.00058 0.17041 D9 -2.86579 0.00009 0.00000 0.00432 0.00432 -2.86147 D10 0.63702 0.00012 0.00000 0.00154 0.00154 0.63855 D11 -0.79308 0.00002 0.00000 0.00228 0.00228 -0.79080 D12 0.09209 0.00006 0.00000 0.00502 0.00502 0.09711 D13 -2.68829 0.00009 0.00000 0.00223 0.00223 -2.68605 D14 2.16481 -0.00001 0.00000 0.00297 0.00297 2.16778 D15 0.02588 -0.00002 0.00000 0.00103 0.00103 0.02690 D16 -3.13315 -0.00002 0.00000 0.00103 0.00103 -3.13212 D17 2.98465 -0.00001 0.00000 0.00200 0.00200 2.98666 D18 -0.17437 0.00000 0.00000 0.00201 0.00201 -0.17237 D19 2.85775 0.00002 0.00000 0.00326 0.00326 2.86101 D20 -0.65100 0.00012 0.00000 0.00353 0.00353 -0.64747 D21 0.79134 0.00001 0.00000 0.00193 0.00193 0.79327 D22 -0.09785 0.00001 0.00000 0.00249 0.00249 -0.09536 D23 2.67658 0.00011 0.00000 0.00277 0.00277 2.67935 D24 -2.16426 0.00000 0.00000 0.00116 0.00116 -2.16310 D25 -0.02814 0.00002 0.00000 0.00057 0.00057 -0.02757 D26 3.11855 0.00002 0.00000 0.00079 0.00079 3.11934 D27 3.13164 0.00001 0.00000 0.00056 0.00056 3.13220 D28 -0.00486 0.00002 0.00000 0.00079 0.00079 -0.00407 D29 0.00149 0.00000 0.00000 -0.00117 -0.00117 0.00032 D30 -3.13464 -0.00001 0.00000 -0.00134 -0.00134 -3.13599 D31 3.13818 -0.00001 0.00000 -0.00138 -0.00138 3.13680 D32 0.00205 -0.00001 0.00000 -0.00156 -0.00156 0.00049 D33 0.02681 -0.00001 0.00000 0.00009 0.00009 0.02690 D34 -3.13272 0.00000 0.00000 0.00040 0.00040 -3.13233 D35 -3.12046 0.00000 0.00000 0.00028 0.00028 -3.12018 D36 0.00320 0.00000 0.00000 0.00058 0.00058 0.00377 D37 0.87855 0.00018 0.00000 0.00025 0.00025 0.87880 D38 -1.02178 0.00008 0.00000 0.00259 0.00259 -1.01918 D39 2.68474 0.00004 0.00000 0.00010 0.00010 2.68484 D40 3.06191 0.00010 0.00000 -0.00074 -0.00075 3.06117 D41 1.16159 0.00000 0.00000 0.00160 0.00160 1.16319 D42 -1.41508 -0.00004 0.00000 -0.00090 -0.00090 -1.41598 D43 -1.29098 0.00011 0.00000 -0.00232 -0.00232 -1.29330 D44 3.09188 0.00001 0.00000 0.00002 0.00002 3.09190 D45 0.51521 -0.00003 0.00000 -0.00247 -0.00247 0.51274 D46 -0.87869 0.00017 0.00000 0.00135 0.00135 -0.87734 D47 1.02458 0.00013 0.00000 0.00360 0.00360 1.02818 D48 -2.67562 0.00005 0.00000 0.00139 0.00139 -2.67423 D49 -3.05905 0.00002 0.00000 -0.00063 -0.00063 -3.05968 D50 -1.15578 -0.00001 0.00000 0.00162 0.00162 -1.15416 D51 1.42721 -0.00010 0.00000 -0.00059 -0.00059 1.42662 D52 1.29198 0.00000 0.00000 -0.00212 -0.00212 1.28985 D53 -3.08794 -0.00003 0.00000 0.00013 0.00013 -3.08781 D54 -0.50495 -0.00011 0.00000 -0.00208 -0.00208 -0.50703 Item Value Threshold Converged? Maximum Force 0.000754 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.015294 0.001800 NO RMS Displacement 0.002758 0.001200 NO Predicted change in Energy=-4.270563D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755486 -0.706119 -0.480358 2 6 0 0.783998 0.750905 -0.396271 3 6 0 1.979921 1.381089 0.148242 4 6 0 3.050032 0.646989 0.537583 5 6 0 3.021862 -0.798413 0.454170 6 6 0 1.925175 -1.440756 -0.014907 7 6 0 -0.418013 -1.350232 -0.787181 8 6 0 -0.364667 1.472613 -0.622390 9 1 0 1.982969 2.469047 0.213210 10 1 0 3.953639 1.115670 0.926032 11 1 0 3.905574 -1.343378 0.784575 12 1 0 1.885736 -2.528236 -0.075650 13 1 0 -0.538454 -2.412499 -0.608038 14 1 0 -1.157045 -0.974765 -1.488348 15 1 0 -0.442818 2.511091 -0.321119 16 1 0 -1.111608 1.210585 -1.365722 17 16 0 -1.625003 0.009484 0.739267 18 8 0 -1.147870 -0.068988 2.078532 19 8 0 -2.972640 0.055617 0.276246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459726 0.000000 3 C 2.500163 1.457346 0.000000 4 C 2.851674 2.453119 1.354853 0.000000 5 C 2.453227 2.851608 2.435048 1.448080 0.000000 6 C 1.457569 2.500220 2.827087 2.435001 1.354755 7 C 1.373362 2.452023 3.753027 4.215593 3.698405 8 C 2.453933 1.375291 2.469685 3.699644 4.217241 9 H 3.474108 2.181974 1.089901 2.136291 3.437100 10 H 3.940181 3.453717 2.137982 1.089523 2.180498 11 H 3.453868 3.940133 3.396436 2.180485 1.089541 12 H 2.182055 3.474103 3.916863 3.437105 2.136300 13 H 2.145302 3.435237 4.615786 4.852849 4.050853 14 H 2.178530 2.817484 4.250768 4.943074 4.611697 15 H 3.436820 2.146854 2.714198 4.051203 4.853648 16 H 2.818450 2.178179 3.446550 4.610798 4.943041 17 S 2.768808 2.764495 3.902061 4.722609 4.725181 18 O 3.252172 3.244840 3.951179 4.528745 4.534014 19 O 3.879642 3.879180 5.128462 6.057277 6.057647 6 7 8 9 10 6 C 0.000000 7 C 2.468831 0.000000 8 C 3.755014 2.828154 0.000000 9 H 3.916879 4.620865 2.683748 0.000000 10 H 3.396372 5.303499 4.601389 2.494652 0.000000 11 H 2.137904 4.600420 5.305121 4.307836 2.463582 12 H 1.089889 2.683511 4.622773 5.006569 4.307858 13 H 2.713955 1.083979 3.889024 5.555315 5.914410 14 H 3.447935 1.085716 2.714297 4.961334 6.026462 15 H 4.617169 3.889427 1.084117 2.484294 4.778223 16 H 4.251630 2.715431 1.085874 3.695018 5.560384 17 S 3.908418 2.373962 2.362901 4.398141 5.690322 18 O 3.963312 3.222824 3.207011 4.441081 5.362561 19 O 5.129571 3.103774 3.101121 5.512412 7.036993 11 12 13 14 15 11 H 0.000000 12 H 2.494718 0.000000 13 H 4.778260 2.484659 0.000000 14 H 5.561669 3.696959 1.795740 0.000000 15 H 5.915065 5.556729 4.932871 3.744828 0.000000 16 H 6.026493 4.962574 3.745575 2.189259 1.797162 17 S 5.693818 4.407879 2.976881 2.479919 2.963109 18 O 5.369887 4.459952 3.616779 3.680102 3.593360 19 O 7.037429 5.513978 3.577544 2.733471 3.575780 16 17 18 19 16 H 0.000000 17 S 2.477336 0.000000 18 O 3.674439 1.423884 0.000000 19 O 2.737416 1.425708 2.567791 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.657890 -0.736806 -0.637575 2 6 0 0.654982 0.722873 -0.648960 3 6 0 1.799700 1.413444 -0.068795 4 6 0 2.853488 0.730073 0.439301 5 6 0 2.856486 -0.717961 0.450606 6 6 0 1.805823 -1.413553 -0.047008 7 6 0 -0.480434 -1.425272 -0.978683 8 6 0 -0.488084 1.402799 -0.998996 9 1 0 1.779183 2.503126 -0.076348 10 1 0 3.720104 1.242899 0.855287 11 1 0 3.725035 -1.220599 0.874963 12 1 0 1.789743 -2.503284 -0.037718 13 1 0 -0.594128 -2.475987 -0.737677 14 1 0 -1.176385 -1.112727 -1.751177 15 1 0 -0.604853 2.456743 -0.773440 16 1 0 -1.177842 1.076436 -1.771553 17 16 0 -1.812483 0.004191 0.369641 18 8 0 -1.426542 0.023790 1.740084 19 8 0 -3.125987 -0.009696 -0.184577 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0063708 0.7004995 0.6538397 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6713919567 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic unfrozen transition state PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003156 0.000067 -0.000557 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.400616939930E-02 A.U. after 15 cycles NFock= 14 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 0.000402472 0.000385312 -0.000021261 2 6 -0.000500299 0.000653457 -0.000022538 3 6 -0.000098960 -0.000003398 -0.000031523 4 6 0.000043283 -0.000067157 0.000022564 5 6 0.000076697 0.000079983 0.000047418 6 6 -0.000111866 -0.000023051 0.000019640 7 6 -0.000585430 -0.000358865 0.000000760 8 6 0.000768037 -0.000507612 -0.000001370 9 1 0.000005518 0.000000576 -0.000014286 10 1 -0.000005661 0.000002680 0.000012937 11 1 0.000000999 -0.000001844 -0.000002585 12 1 0.000012517 0.000000530 -0.000027956 13 1 -0.000033563 -0.000065285 -0.000004150 14 1 0.000059765 0.000102133 -0.000013138 15 1 -0.000015582 -0.000064861 -0.000022815 16 1 -0.000034133 0.000005552 -0.000016887 17 16 0.000024268 -0.000215583 0.000047676 18 8 -0.000004618 -0.000010781 0.000009904 19 8 -0.000003444 0.000088213 0.000017610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000768037 RMS 0.000206836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000780678 RMS 0.000103694 Search for a saddle point. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03316 -0.00300 0.00622 0.00807 0.01144 Eigenvalues --- 0.01250 0.01457 0.01904 0.02043 0.02360 Eigenvalues --- 0.02604 0.02717 0.02764 0.02962 0.03420 Eigenvalues --- 0.03569 0.03864 0.04117 0.04573 0.05229 Eigenvalues --- 0.05384 0.05645 0.05974 0.07077 0.10221 Eigenvalues --- 0.10908 0.11018 0.11300 0.11664 0.11827 Eigenvalues --- 0.15079 0.15465 0.16213 0.25589 0.25717 Eigenvalues --- 0.26260 0.26333 0.26921 0.27255 0.27726 Eigenvalues --- 0.28134 0.33179 0.38895 0.40601 0.48973 Eigenvalues --- 0.49380 0.51406 0.52675 0.53381 0.53994 Eigenvalues --- 0.72621 Eigenvectors required to have negative eigenvalues: R18 R15 D20 D23 D10 1 -0.59679 -0.49534 -0.27754 -0.23307 0.20748 D13 D54 A30 A31 A24 1 0.16021 -0.14552 0.14448 0.13454 0.10038 RFO step: Lambda0=2.293567874D-08 Lambda=-3.00217905D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.845 Iteration 1 RMS(Cart)= 0.12197265 RMS(Int)= 0.00717621 Iteration 2 RMS(Cart)= 0.00831233 RMS(Int)= 0.00164396 Iteration 3 RMS(Cart)= 0.00003352 RMS(Int)= 0.00164370 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00164370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75848 0.00002 0.00000 0.00034 0.00085 2.75933 R2 2.75441 -0.00002 0.00000 -0.00040 -0.00071 2.75369 R3 2.59528 0.00052 0.00000 -0.02375 -0.02372 2.57156 R4 2.75398 -0.00006 0.00000 0.00370 0.00351 2.75749 R5 2.59892 -0.00078 0.00000 0.02343 0.02440 2.62332 R6 2.56030 0.00006 0.00000 -0.00357 -0.00320 2.55710 R7 2.05961 0.00000 0.00000 -0.00056 -0.00056 2.05905 R8 2.73648 -0.00004 0.00000 0.00176 0.00232 2.73879 R9 2.05890 0.00000 0.00000 0.00001 0.00001 2.05891 R10 2.56012 0.00009 0.00000 -0.00278 -0.00256 2.55756 R11 2.05893 0.00000 0.00000 0.00054 0.00054 2.05947 R12 2.05959 0.00000 0.00000 0.00009 0.00009 2.05968 R13 2.04842 0.00007 0.00000 -0.00355 -0.00355 2.04488 R14 2.05171 0.00000 0.00000 0.00728 0.00728 2.05899 R15 4.48614 -0.00012 0.00000 -0.15115 -0.15131 4.33483 R16 2.04868 -0.00007 0.00000 0.00092 0.00092 2.04960 R17 2.05200 0.00003 0.00000 -0.00975 -0.00975 2.04225 R18 4.46524 0.00012 0.00000 0.15894 0.15786 4.62310 R19 2.69075 0.00001 0.00000 0.00082 0.00082 2.69157 R20 2.69420 0.00000 0.00000 -0.00113 -0.00113 2.69307 A1 2.05897 0.00000 0.00000 -0.00051 -0.00192 2.05705 A2 2.09174 -0.00002 0.00000 -0.02056 -0.02141 2.07032 A3 2.11842 0.00002 0.00000 0.01382 0.01510 2.13352 A4 2.05915 0.00001 0.00000 0.00101 -0.00088 2.05827 A5 2.09210 -0.00001 0.00000 0.00620 0.00622 2.09832 A6 2.11754 0.00000 0.00000 -0.00987 -0.00808 2.10945 A7 2.11908 0.00001 0.00000 -0.00160 -0.00269 2.11639 A8 2.04453 -0.00001 0.00000 -0.00108 -0.00053 2.04400 A9 2.11943 -0.00001 0.00000 0.00266 0.00320 2.12264 A10 2.10471 0.00000 0.00000 0.00044 0.00009 2.10481 A11 2.12285 0.00000 0.00000 0.00223 0.00234 2.12519 A12 2.05561 0.00000 0.00000 -0.00260 -0.00248 2.05313 A13 2.10477 -0.00001 0.00000 0.00160 0.00114 2.10590 A14 2.05557 0.00001 0.00000 -0.00233 -0.00212 2.05345 A15 2.12284 0.00000 0.00000 0.00070 0.00091 2.12375 A16 2.11908 -0.00001 0.00000 -0.00109 -0.00240 2.11668 A17 2.04437 0.00000 0.00000 -0.00085 -0.00020 2.04417 A18 2.11962 0.00000 0.00000 0.00192 0.00258 2.12220 A19 2.11487 0.00013 0.00000 0.00075 0.00176 2.11664 A20 2.16967 -0.00014 0.00000 -0.01456 -0.01740 2.15227 A21 1.59296 -0.00011 0.00000 0.01860 0.01641 1.60937 A22 1.94980 0.00002 0.00000 -0.00781 -0.00820 1.94160 A23 1.98071 -0.00001 0.00000 -0.02379 -0.02337 1.95735 A24 1.44153 0.00007 0.00000 0.06607 0.06814 1.50968 A25 2.11437 -0.00012 0.00000 0.00827 0.00864 2.12301 A26 2.16572 0.00012 0.00000 0.00720 0.00462 2.17034 A27 1.59660 0.00013 0.00000 -0.03051 -0.03142 1.56518 A28 1.95174 0.00000 0.00000 0.00630 0.00616 1.95790 A29 1.97637 -0.00005 0.00000 0.02068 0.02158 1.99795 A30 1.44865 -0.00004 0.00000 -0.05130 -0.05097 1.39768 A31 1.27964 -0.00005 0.00000 -0.00998 -0.01029 1.26935 A32 1.98542 0.00009 0.00000 -0.13227 -0.13051 1.85491 A33 1.86533 -0.00003 0.00000 0.02528 0.02440 1.88974 A34 1.97949 -0.00001 0.00000 0.09188 0.08836 2.06785 A35 1.87234 0.00001 0.00000 0.01567 0.01397 1.88631 A36 2.24464 -0.00002 0.00000 0.00364 -0.00820 2.23643 D1 -0.00036 -0.00001 0.00000 0.12306 0.12264 0.12228 D2 -2.96285 0.00000 0.00000 0.14049 0.13974 -2.82311 D3 2.96439 -0.00002 0.00000 0.07933 0.07942 3.04381 D4 0.00189 -0.00001 0.00000 0.09676 0.09652 0.09841 D5 -0.02619 0.00002 0.00000 -0.08409 -0.08381 -0.10999 D6 3.13231 0.00002 0.00000 -0.08272 -0.08275 3.04957 D7 -2.98809 0.00003 0.00000 -0.03596 -0.03496 -3.02304 D8 0.17041 0.00003 0.00000 -0.03460 -0.03390 0.13651 D9 -2.86147 -0.00001 0.00000 -0.09577 -0.09555 -2.95702 D10 0.63855 -0.00003 0.00000 -0.01752 -0.01831 0.62025 D11 -0.79080 -0.00005 0.00000 -0.11152 -0.11195 -0.90275 D12 0.09711 -0.00002 0.00000 -0.14267 -0.14274 -0.04563 D13 -2.68605 -0.00004 0.00000 -0.06442 -0.06550 -2.75155 D14 2.16778 -0.00006 0.00000 -0.15842 -0.15914 2.00864 D15 0.02690 0.00000 0.00000 -0.07676 -0.07637 -0.04946 D16 -3.13212 0.00000 0.00000 -0.07762 -0.07751 3.07355 D17 2.98666 -0.00001 0.00000 -0.09271 -0.09203 2.89462 D18 -0.17237 -0.00001 0.00000 -0.09357 -0.09318 -0.26555 D19 2.86101 0.00000 0.00000 -0.07332 -0.07366 2.78735 D20 -0.64747 -0.00001 0.00000 0.00305 0.00308 -0.64438 D21 0.79327 0.00002 0.00000 -0.08014 -0.08097 0.71230 D22 -0.09536 0.00000 0.00000 -0.05651 -0.05687 -0.15222 D23 2.67935 -0.00001 0.00000 0.01987 0.01988 2.69923 D24 -2.16310 0.00002 0.00000 -0.06333 -0.06417 -2.22727 D25 -0.02757 0.00001 0.00000 -0.01426 -0.01425 -0.04181 D26 3.11934 0.00001 0.00000 -0.03122 -0.03136 3.08798 D27 3.13220 0.00001 0.00000 -0.01333 -0.01300 3.11920 D28 -0.00407 0.00001 0.00000 -0.03028 -0.03012 -0.03420 D29 0.00032 -0.00001 0.00000 0.05829 0.05809 0.05841 D30 -3.13599 -0.00001 0.00000 0.06617 0.06617 -3.06981 D31 3.13680 0.00000 0.00000 0.07462 0.07453 -3.07186 D32 0.00049 -0.00001 0.00000 0.08251 0.08261 0.08310 D33 0.02690 -0.00001 0.00000 -0.00671 -0.00659 0.02031 D34 -3.13233 -0.00001 0.00000 -0.00816 -0.00773 -3.14006 D35 -3.12018 0.00000 0.00000 -0.01491 -0.01502 -3.13520 D36 0.00377 -0.00001 0.00000 -0.01636 -0.01616 -0.01238 D37 0.87880 -0.00012 0.00000 0.04557 0.04475 0.92355 D38 -1.01918 -0.00008 0.00000 -0.07447 -0.07190 -1.09109 D39 2.68484 -0.00012 0.00000 0.05401 0.05141 2.73625 D40 3.06117 -0.00003 0.00000 0.04869 0.04776 3.10893 D41 1.16319 0.00001 0.00000 -0.07134 -0.06890 1.09429 D42 -1.41598 -0.00003 0.00000 0.05713 0.05442 -1.36156 D43 -1.29330 0.00001 0.00000 0.06705 0.06569 -1.22761 D44 3.09190 0.00006 0.00000 -0.05299 -0.05097 3.04093 D45 0.51274 0.00002 0.00000 0.07549 0.07234 0.58508 D46 -0.87734 -0.00018 0.00000 0.00736 0.00846 -0.86888 D47 1.02818 -0.00010 0.00000 -0.15730 -0.16021 0.86796 D48 -2.67423 -0.00013 0.00000 -0.01358 -0.01186 -2.68609 D49 -3.05968 -0.00009 0.00000 0.00763 0.00885 -3.05083 D50 -1.15416 -0.00001 0.00000 -0.15703 -0.15983 -1.31399 D51 1.42662 -0.00004 0.00000 -0.01331 -0.01148 1.41514 D52 1.28985 -0.00007 0.00000 0.02129 0.02322 1.31307 D53 -3.08781 0.00001 0.00000 -0.14337 -0.14546 3.04992 D54 -0.50703 -0.00002 0.00000 0.00034 0.00289 -0.50414 Item Value Threshold Converged? Maximum Force 0.000781 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.733588 0.001800 NO RMS Displacement 0.122584 0.001200 NO Predicted change in Energy=-5.890293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.747889 -0.679296 -0.487338 2 6 0 0.799040 0.779191 -0.439269 3 6 0 2.025932 1.404525 0.043397 4 6 0 3.065015 0.660785 0.488594 5 6 0 2.966833 -0.784044 0.546200 6 6 0 1.860869 -1.419227 0.093340 7 6 0 -0.425951 -1.279619 -0.824250 8 6 0 -0.357923 1.525274 -0.617888 9 1 0 2.074110 2.492623 0.012469 10 1 0 4.002829 1.116595 0.804535 11 1 0 3.805467 -1.331278 0.976259 12 1 0 1.770297 -2.504753 0.130627 13 1 0 -0.563868 -2.346902 -0.710981 14 1 0 -1.121036 -0.867030 -1.554861 15 1 0 -0.430682 2.552541 -0.277603 16 1 0 -1.150722 1.265995 -1.305048 17 16 0 -1.591130 -0.085209 0.749815 18 8 0 -1.050627 -0.457186 2.014001 19 8 0 -2.960068 -0.043280 0.355871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460175 0.000000 3 C 2.501475 1.459203 0.000000 4 C 2.849093 2.451448 1.353161 0.000000 5 C 2.450078 2.848540 2.434736 1.449306 0.000000 6 C 1.457192 2.498839 2.829013 2.435702 1.353402 7 C 1.360809 2.426419 3.737535 4.204233 3.692521 8 C 2.469816 1.388203 2.476821 3.699750 4.212132 9 H 3.474152 2.183053 1.089603 2.136403 3.437785 10 H 3.935580 3.453282 2.137840 1.089530 2.180013 11 H 3.451953 3.936547 3.394347 2.180459 1.089827 12 H 2.181626 3.471658 3.918598 3.438759 2.136642 13 H 2.133455 3.421082 4.620535 4.863533 4.060649 14 H 2.160493 2.764286 4.197355 4.902341 4.596957 15 H 3.446416 2.164052 2.730555 4.047925 4.832655 16 H 2.838579 2.188178 3.453783 4.621241 4.958229 17 S 2.711918 2.806068 3.975106 4.722757 4.615718 18 O 3.088801 3.311862 4.100544 4.529375 4.289669 19 O 3.855446 3.929325 5.201343 6.067532 5.976044 6 7 8 9 10 6 C 0.000000 7 C 2.467997 0.000000 8 C 3.754859 2.813296 0.000000 9 H 3.918492 4.602197 2.692193 0.000000 10 H 3.394729 5.292341 4.605048 2.498154 0.000000 11 H 2.137462 4.598848 5.294810 4.306820 2.461813 12 H 1.089936 2.690029 4.618519 5.007996 4.307263 13 H 2.717878 1.082101 3.878766 5.559074 5.928517 14 H 3.451556 1.089571 2.680182 4.894154 5.979591 15 H 4.600407 3.870955 1.084604 2.522244 4.784243 16 H 4.270314 2.690094 1.080715 3.693238 5.570614 17 S 3.758572 2.293891 2.446439 4.541242 5.721862 18 O 3.618186 3.020312 3.367020 4.740410 5.429274 19 O 5.020317 3.056626 3.190567 5.647271 7.073085 11 12 13 14 15 11 H 0.000000 12 H 2.496809 0.000000 13 H 4.792636 2.486272 0.000000 14 H 5.558104 3.725965 1.792370 0.000000 15 H 5.882276 5.530568 4.920375 3.715029 0.000000 16 H 6.042681 4.981170 3.708144 2.147808 1.797026 17 S 5.543214 4.187694 2.881744 2.478662 3.059404 18 O 5.042083 3.961975 3.351639 3.593007 3.833306 19 O 6.914932 5.337222 3.490934 2.776958 3.679316 16 17 18 19 16 H 0.000000 17 S 2.498434 0.000000 18 O 3.741050 1.424316 0.000000 19 O 2.783268 1.425110 2.562552 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.603527 -0.513376 -0.808141 2 6 0 0.702901 0.905770 -0.479114 3 6 0 1.915861 1.369818 0.186211 4 6 0 2.895637 0.506924 0.541878 5 6 0 2.742734 -0.916516 0.316205 6 6 0 1.647994 -1.401595 -0.314621 7 6 0 -0.565467 -0.982897 -1.322731 8 6 0 -0.412281 1.726300 -0.580153 9 1 0 2.004486 2.440684 0.366838 10 1 0 3.825586 0.849868 0.994271 11 1 0 3.530613 -1.574271 0.682713 12 1 0 1.516763 -2.469122 -0.491043 13 1 0 -0.748378 -2.044606 -1.424033 14 1 0 -1.194738 -0.407368 -2.000927 15 1 0 -0.471394 2.673248 -0.054644 16 1 0 -1.165683 1.639239 -1.350056 17 16 0 -1.791005 -0.052705 0.378662 18 8 0 -1.350363 -0.681662 1.578214 19 8 0 -3.127963 0.127794 -0.080578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9976268 0.7169263 0.6594667 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.4309627242 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic unfrozen transition state PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989518 -0.143374 -0.004533 0.016654 Ang= -16.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.633749693969E-02 A.U. after 19 cycles NFock= 18 Conv=0.23D-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 0.010396644 0.009630533 0.004229636 2 6 -0.011974162 0.013550802 0.001444708 3 6 -0.002076927 0.000247619 -0.000327788 4 6 0.001669315 -0.000670925 -0.000640616 5 6 0.001001214 0.000545800 0.000947088 6 6 0.000883577 -0.000967880 -0.003064635 7 6 -0.011265376 -0.009763820 -0.009590570 8 6 0.015013739 -0.009872823 0.003613427 9 1 0.000027214 -0.000008946 -0.000060021 10 1 -0.000419145 0.000168866 0.001022126 11 1 0.000109501 -0.000091614 -0.000363684 12 1 -0.000026178 -0.000092065 0.000099682 13 1 -0.001661666 -0.001823345 0.001896368 14 1 -0.000316333 -0.000730994 -0.000369895 15 1 0.001840022 -0.001082806 -0.001525633 16 1 -0.000931877 -0.000554771 -0.000284907 17 16 -0.001528788 -0.001702447 0.001180921 18 8 0.000053670 0.002176196 0.002561591 19 8 -0.000794446 0.001042620 -0.000767800 ------------------------------------------------------------------- Cartesian Forces: Max 0.015013739 RMS 0.004701021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016390048 RMS 0.002516509 Search for a saddle point. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 16 17 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03362 0.00418 0.00691 0.00781 0.01140 Eigenvalues --- 0.01252 0.01481 0.01920 0.02096 0.02384 Eigenvalues --- 0.02613 0.02722 0.02763 0.02965 0.03433 Eigenvalues --- 0.03597 0.03878 0.04091 0.04566 0.05175 Eigenvalues --- 0.05346 0.05582 0.06041 0.07102 0.10215 Eigenvalues --- 0.10901 0.10958 0.11299 0.11534 0.11872 Eigenvalues --- 0.15038 0.15431 0.16085 0.25592 0.25717 Eigenvalues --- 0.26268 0.26332 0.26912 0.27285 0.27720 Eigenvalues --- 0.28134 0.33213 0.39091 0.41201 0.48866 Eigenvalues --- 0.49380 0.51412 0.52792 0.53327 0.54032 Eigenvalues --- 0.72618 Eigenvectors required to have negative eigenvalues: R18 R15 D20 D23 D10 1 -0.60793 -0.48050 -0.26903 -0.22838 0.21595 D13 D54 A30 A31 D11 1 0.17286 -0.14539 0.14346 0.13562 0.09721 RFO step: Lambda0=1.508759409D-04 Lambda=-3.93652123D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07862450 RMS(Int)= 0.00312147 Iteration 2 RMS(Cart)= 0.00349066 RMS(Int)= 0.00077004 Iteration 3 RMS(Cart)= 0.00000609 RMS(Int)= 0.00077002 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75933 0.00145 0.00000 -0.00056 -0.00028 2.75906 R2 2.75369 0.00075 0.00000 -0.00103 -0.00117 2.75253 R3 2.57156 0.01559 0.00000 0.03229 0.03228 2.60383 R4 2.75749 -0.00080 0.00000 -0.00368 -0.00373 2.75376 R5 2.62332 -0.01639 0.00000 -0.02946 -0.02898 2.59435 R6 2.55710 0.00149 0.00000 0.00331 0.00346 2.56056 R7 2.05905 -0.00001 0.00000 0.00031 0.00031 2.05936 R8 2.73879 0.00014 0.00000 -0.00293 -0.00273 2.73606 R9 2.05891 0.00001 0.00000 -0.00007 -0.00007 2.05884 R10 2.55756 0.00133 0.00000 0.00307 0.00313 2.56069 R11 2.05947 -0.00001 0.00000 -0.00049 -0.00049 2.05898 R12 2.05968 0.00010 0.00000 -0.00001 -0.00001 2.05967 R13 2.04488 0.00221 0.00000 0.00367 0.00367 2.04855 R14 2.05899 0.00017 0.00000 -0.00594 -0.00594 2.05305 R15 4.33483 0.00343 0.00000 0.09891 0.09878 4.43361 R16 2.04960 -0.00163 0.00000 -0.00216 -0.00216 2.04744 R17 2.04225 0.00100 0.00000 0.01014 0.01014 2.05240 R18 4.62310 0.00100 0.00000 -0.11717 -0.11761 4.50549 R19 2.69157 0.00173 0.00000 0.00086 0.00086 2.69243 R20 2.69307 0.00101 0.00000 0.00146 0.00146 2.69453 A1 2.05705 0.00001 0.00000 0.00258 0.00216 2.05921 A2 2.07032 -0.00073 0.00000 0.01721 0.01675 2.08708 A3 2.13352 0.00083 0.00000 -0.01386 -0.01339 2.12014 A4 2.05827 -0.00009 0.00000 0.00127 0.00061 2.05887 A5 2.09832 0.00069 0.00000 -0.00845 -0.00849 2.08983 A6 2.10945 -0.00050 0.00000 0.01030 0.01087 2.12032 A7 2.11639 0.00039 0.00000 0.00247 0.00215 2.11854 A8 2.04400 -0.00018 0.00000 0.00048 0.00064 2.04464 A9 2.12264 -0.00021 0.00000 -0.00295 -0.00280 2.11984 A10 2.10481 -0.00003 0.00000 -0.00001 -0.00009 2.10472 A11 2.12519 -0.00009 0.00000 -0.00246 -0.00245 2.12274 A12 2.05313 0.00012 0.00000 0.00258 0.00259 2.05572 A13 2.10590 -0.00017 0.00000 -0.00068 -0.00083 2.10507 A14 2.05345 0.00017 0.00000 0.00224 0.00231 2.05576 A15 2.12375 0.00000 0.00000 -0.00152 -0.00144 2.12231 A16 2.11668 -0.00003 0.00000 0.00208 0.00160 2.11828 A17 2.04417 0.00004 0.00000 0.00072 0.00095 2.04511 A18 2.12220 0.00000 0.00000 -0.00270 -0.00247 2.11973 A19 2.11664 0.00282 0.00000 0.00183 0.00231 2.11895 A20 2.15227 -0.00158 0.00000 0.00848 0.00737 2.15964 A21 1.60937 -0.00303 0.00000 -0.01366 -0.01465 1.59472 A22 1.94160 -0.00057 0.00000 0.00579 0.00560 1.94720 A23 1.95735 0.00030 0.00000 0.01238 0.01256 1.96990 A24 1.50968 0.00079 0.00000 -0.03729 -0.03648 1.47320 A25 2.12301 -0.00280 0.00000 -0.00477 -0.00475 2.11826 A26 2.17034 0.00168 0.00000 -0.00503 -0.00642 2.16391 A27 1.56518 0.00399 0.00000 0.02909 0.02882 1.59399 A28 1.95790 0.00068 0.00000 -0.00407 -0.00423 1.95367 A29 1.99795 -0.00044 0.00000 -0.01377 -0.01343 1.98452 A30 1.39768 -0.00164 0.00000 0.03213 0.03235 1.43003 A31 1.26935 -0.00057 0.00000 0.00897 0.00878 1.27813 A32 1.85491 0.00311 0.00000 0.08566 0.08685 1.94176 A33 1.88974 -0.00153 0.00000 -0.01096 -0.01148 1.87826 A34 2.06785 -0.00220 0.00000 -0.06060 -0.06262 2.00523 A35 1.88631 0.00124 0.00000 -0.00564 -0.00645 1.87986 A36 2.23643 0.00008 0.00000 0.01154 0.00600 2.24244 D1 0.12228 -0.00065 0.00000 -0.06981 -0.06999 0.05230 D2 -2.82311 -0.00110 0.00000 -0.08863 -0.08888 -2.91199 D3 3.04381 -0.00002 0.00000 -0.04278 -0.04266 3.00115 D4 0.09841 -0.00048 0.00000 -0.06161 -0.06155 0.03686 D5 -0.10999 0.00069 0.00000 0.05281 0.05294 -0.05706 D6 3.04957 0.00031 0.00000 0.04711 0.04709 3.09665 D7 -3.02304 0.00026 0.00000 0.02049 0.02098 -3.00206 D8 0.13651 -0.00013 0.00000 0.01479 0.01513 0.15165 D9 -2.95702 0.00152 0.00000 0.07038 0.07047 -2.88655 D10 0.62025 -0.00028 0.00000 0.02302 0.02274 0.64298 D11 -0.90275 0.00077 0.00000 0.07655 0.07634 -0.82641 D12 -0.04563 0.00205 0.00000 0.10106 0.10102 0.05538 D13 -2.75155 0.00026 0.00000 0.05370 0.05328 -2.69827 D14 2.00864 0.00131 0.00000 0.10723 0.10688 2.11552 D15 -0.04946 0.00017 0.00000 0.03896 0.03912 -0.01034 D16 3.07355 0.00011 0.00000 0.03848 0.03850 3.11206 D17 2.89462 0.00077 0.00000 0.05570 0.05606 2.95068 D18 -0.26555 0.00071 0.00000 0.05522 0.05544 -0.21011 D19 2.78735 0.00185 0.00000 0.05413 0.05399 2.84134 D20 -0.64438 -0.00001 0.00000 -0.00823 -0.00814 -0.65252 D21 0.71230 0.00052 0.00000 0.05215 0.05175 0.76405 D22 -0.15222 0.00132 0.00000 0.03585 0.03569 -0.11654 D23 2.69923 -0.00053 0.00000 -0.02651 -0.02644 2.67278 D24 -2.22727 0.00000 0.00000 0.03387 0.03345 -2.19382 D25 -0.04181 0.00029 0.00000 0.01206 0.01207 -0.02974 D26 3.08798 0.00049 0.00000 0.02355 0.02348 3.11145 D27 3.11920 0.00035 0.00000 0.01252 0.01268 3.13187 D28 -0.03420 0.00055 0.00000 0.02401 0.02408 -0.01011 D29 0.05841 -0.00027 0.00000 -0.03177 -0.03186 0.02655 D30 -3.06981 -0.00028 0.00000 -0.03499 -0.03498 -3.10480 D31 -3.07186 -0.00047 0.00000 -0.04276 -0.04280 -3.11466 D32 0.08310 -0.00047 0.00000 -0.04598 -0.04593 0.03718 D33 0.02031 -0.00024 0.00000 -0.00220 -0.00214 0.01817 D34 -3.14006 0.00017 0.00000 0.00379 0.00399 -3.13606 D35 -3.13520 -0.00023 0.00000 0.00118 0.00113 -3.13407 D36 -0.01238 0.00017 0.00000 0.00717 0.00727 -0.00511 D37 0.92355 -0.00381 0.00000 -0.03445 -0.03472 0.88883 D38 -1.09109 -0.00074 0.00000 0.04592 0.04678 -1.04431 D39 2.73625 -0.00226 0.00000 -0.03556 -0.03669 2.69955 D40 3.10893 -0.00211 0.00000 -0.03542 -0.03570 3.07323 D41 1.09429 0.00096 0.00000 0.04495 0.04580 1.14009 D42 -1.36156 -0.00056 0.00000 -0.03653 -0.03768 -1.39924 D43 -1.22761 -0.00238 0.00000 -0.04338 -0.04377 -1.27138 D44 3.04093 0.00070 0.00000 0.03699 0.03773 3.07867 D45 0.58508 -0.00082 0.00000 -0.04449 -0.04574 0.53934 D46 -0.86888 -0.00335 0.00000 -0.00958 -0.00914 -0.87802 D47 0.86796 0.00047 0.00000 0.10781 0.10608 0.97405 D48 -2.68609 -0.00125 0.00000 -0.00142 -0.00055 -2.68665 D49 -3.05083 -0.00221 0.00000 -0.01589 -0.01528 -3.06611 D50 -1.31399 0.00160 0.00000 0.10151 0.09994 -1.21405 D51 1.41514 -0.00012 0.00000 -0.00773 -0.00670 1.40845 D52 1.31307 -0.00228 0.00000 -0.02521 -0.02422 1.28885 D53 3.04992 0.00154 0.00000 0.09218 0.09100 3.14091 D54 -0.50414 -0.00019 0.00000 -0.01705 -0.01564 -0.51978 Item Value Threshold Converged? Maximum Force 0.016390 0.000450 NO RMS Force 0.002517 0.000300 NO Maximum Displacement 0.476216 0.001800 NO RMS Displacement 0.078805 0.001200 NO Predicted change in Energy=-2.225402D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753947 -0.692467 -0.482908 2 6 0 0.788961 0.765086 -0.405461 3 6 0 1.998657 1.393135 0.110001 4 6 0 3.058344 0.654055 0.518446 5 6 0 3.003496 -0.792442 0.487735 6 6 0 1.903348 -1.431497 0.021398 7 6 0 -0.425148 -1.328358 -0.805326 8 6 0 -0.361221 1.485811 -0.611394 9 1 0 2.021291 2.482368 0.135545 10 1 0 3.975002 1.119993 0.878493 11 1 0 3.868094 -1.341525 0.859395 12 1 0 1.845347 -2.519608 -0.003171 13 1 0 -0.554492 -2.392932 -0.646883 14 1 0 -1.142512 -0.941461 -1.523671 15 1 0 -0.442310 2.520011 -0.298757 16 1 0 -1.120210 1.222133 -1.342136 17 16 0 -1.616075 -0.025276 0.740039 18 8 0 -1.115385 -0.205183 2.061750 19 8 0 -2.972858 0.027861 0.304777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460029 0.000000 3 C 2.500115 1.457227 0.000000 4 C 2.850626 2.452760 1.354992 0.000000 5 C 2.452063 2.850941 2.434981 1.447862 0.000000 6 C 1.456575 2.499809 2.827628 2.435282 1.355060 7 C 1.377888 2.452847 3.757549 4.221024 3.703351 8 C 2.450511 1.372870 2.469418 3.696185 4.209495 9 H 3.473934 2.181830 1.089768 2.136545 3.437026 10 H 3.938732 3.453311 2.138019 1.089493 2.180349 11 H 3.452675 3.939383 3.396285 2.180432 1.089565 12 H 2.181684 3.473759 3.917380 3.437379 2.136679 13 H 2.151856 3.440382 4.628795 4.867720 4.063029 14 H 2.177555 2.809499 4.241010 4.935899 4.610569 15 H 3.432922 2.146432 2.719421 4.050208 4.844016 16 H 2.813615 2.175129 3.444601 4.609207 4.940839 17 S 2.749136 2.778676 3.933843 4.728719 4.689631 18 O 3.194861 3.264213 4.007643 4.532118 4.448324 19 O 3.876648 3.898618 5.159251 6.067385 6.035162 6 7 8 9 10 6 C 0.000000 7 C 2.473055 0.000000 8 C 3.746917 2.821568 0.000000 9 H 3.917305 4.625141 2.688384 0.000000 10 H 3.396537 5.309518 4.599610 2.495000 0.000000 11 H 2.137887 4.604714 5.295674 4.307761 2.463913 12 H 1.089932 2.686573 4.613270 5.006991 4.308068 13 H 2.722487 1.084044 3.883718 5.569147 5.931587 14 H 3.450309 1.086426 2.708195 4.948258 6.017386 15 H 4.606411 3.881604 1.083460 2.501871 4.781067 16 H 4.247691 2.697459 1.086082 3.693340 5.559029 17 S 3.857491 2.346163 2.384201 4.459161 5.708848 18 O 3.844429 3.155642 3.251757 4.557624 5.391496 19 O 5.097785 3.092327 3.128200 5.567294 7.056533 11 12 13 14 15 11 H 0.000000 12 H 2.494675 0.000000 13 H 4.788904 2.487899 0.000000 14 H 5.562844 3.705370 1.794796 0.000000 15 H 5.901894 5.542427 4.926538 3.737979 0.000000 16 H 6.025136 4.958627 3.724528 2.171312 1.797964 17 S 5.641176 4.330761 2.942160 2.487578 2.989198 18 O 5.250905 4.287937 3.526689 3.660340 3.667657 19 O 6.998675 5.458895 3.551674 2.762784 3.602602 16 17 18 19 16 H 0.000000 17 S 2.477371 0.000000 18 O 3.691030 1.424773 0.000000 19 O 2.751530 1.425881 2.567386 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.639242 -0.660286 -0.706489 2 6 0 0.671365 0.794703 -0.589618 3 6 0 1.844634 1.405378 0.021960 4 6 0 2.873185 0.652596 0.481748 5 6 0 2.818143 -0.792461 0.410440 6 6 0 1.750847 -1.415755 -0.145052 7 6 0 -0.516509 -1.283808 -1.123666 8 6 0 -0.461145 1.524296 -0.853978 9 1 0 1.867293 2.493528 0.076812 10 1 0 3.764280 1.106148 0.914453 11 1 0 3.654840 -1.353717 0.825270 12 1 0 1.692837 -2.502689 -0.201282 13 1 0 -0.657988 -2.351621 -1.001558 14 1 0 -1.183226 -0.876376 -1.878523 15 1 0 -0.561398 2.550488 -0.521164 16 1 0 -1.169630 1.281822 -1.640636 17 16 0 -1.806659 -0.016396 0.370878 18 8 0 -1.396420 -0.231502 1.718250 19 8 0 -3.130958 0.052350 -0.153187 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0059072 0.7039390 0.6563148 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8730472190 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic unfrozen transition state PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995673 0.092299 0.003068 -0.010368 Ang= 10.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.418987125499E-02 A.U. after 18 cycles NFock= 17 Conv=0.59D-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 -0.002453990 -0.000899055 -0.000332533 2 6 0.001466835 -0.001177347 0.000695253 3 6 -0.000069346 -0.000065982 0.000347062 4 6 0.000179657 -0.000014980 -0.000327599 5 6 0.000010310 0.000088926 0.000324597 6 6 -0.000140694 -0.000029607 -0.000649146 7 6 0.002023496 0.001118452 0.000062789 8 6 -0.001716845 0.000114465 -0.000406920 9 1 -0.000058248 0.000005922 0.000094813 10 1 -0.000112753 -0.000005369 0.000316342 11 1 0.000154247 0.000002983 -0.000322509 12 1 0.000045236 -0.000000311 -0.000102754 13 1 0.000145419 0.000288335 0.000699585 14 1 0.000036939 -0.000000735 0.000034003 15 1 0.000221345 0.000204072 -0.000239696 16 1 -0.000198003 0.000322247 0.000209413 17 16 0.000604858 -0.001095752 -0.000227307 18 8 -0.000399808 0.000829477 -0.000171744 19 8 0.000261346 0.000314260 -0.000003648 ------------------------------------------------------------------- Cartesian Forces: Max 0.002453990 RMS 0.000650534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002400439 RMS 0.000345548 Search for a saddle point. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03451 0.00523 0.00673 0.00767 0.01136 Eigenvalues --- 0.01254 0.01502 0.01918 0.02105 0.02372 Eigenvalues --- 0.02614 0.02721 0.02764 0.02970 0.03416 Eigenvalues --- 0.03584 0.03863 0.04198 0.04588 0.05022 Eigenvalues --- 0.05308 0.05619 0.06026 0.07112 0.10202 Eigenvalues --- 0.10909 0.11023 0.11298 0.11656 0.11864 Eigenvalues --- 0.15078 0.15460 0.16225 0.25593 0.25719 Eigenvalues --- 0.26284 0.26334 0.26921 0.27307 0.27725 Eigenvalues --- 0.28134 0.33303 0.39227 0.41729 0.48935 Eigenvalues --- 0.49382 0.51419 0.53011 0.53373 0.54093 Eigenvalues --- 0.72689 Eigenvectors required to have negative eigenvalues: R18 R15 D20 D23 D10 1 -0.62278 -0.46496 -0.27775 -0.23971 0.20570 D13 A30 D54 A31 D11 1 0.17014 0.15333 -0.14215 0.13444 0.09714 RFO step: Lambda0=6.327833000D-06 Lambda=-4.77640908D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04769226 RMS(Int)= 0.00120242 Iteration 2 RMS(Cart)= 0.00132872 RMS(Int)= 0.00024715 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00024715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75906 -0.00030 0.00000 -0.00011 -0.00009 2.75897 R2 2.75253 -0.00018 0.00000 0.00310 0.00306 2.75559 R3 2.60383 -0.00240 0.00000 -0.01780 -0.01778 2.58605 R4 2.75376 0.00005 0.00000 0.00075 0.00069 2.75445 R5 2.59435 0.00140 0.00000 0.00569 0.00579 2.60014 R6 2.56056 0.00000 0.00000 -0.00049 -0.00045 2.56012 R7 2.05936 0.00001 0.00000 0.00034 0.00034 2.05970 R8 2.73606 -0.00005 0.00000 0.00125 0.00135 2.73741 R9 2.05884 0.00001 0.00000 0.00009 0.00009 2.05893 R10 2.56069 0.00019 0.00000 -0.00052 -0.00047 2.56022 R11 2.05898 0.00001 0.00000 -0.00004 -0.00004 2.05894 R12 2.05967 0.00000 0.00000 -0.00002 -0.00002 2.05965 R13 2.04855 -0.00020 0.00000 0.00023 0.00023 2.04878 R14 2.05305 -0.00005 0.00000 -0.00110 -0.00110 2.05195 R15 4.43361 -0.00016 0.00000 0.05972 0.05968 4.49329 R16 2.04744 0.00011 0.00000 0.00206 0.00206 2.04950 R17 2.05240 -0.00008 0.00000 -0.00205 -0.00205 2.05035 R18 4.50549 -0.00059 0.00000 -0.03364 -0.03374 4.47175 R19 2.69243 -0.00040 0.00000 -0.00298 -0.00298 2.68945 R20 2.69453 -0.00024 0.00000 -0.00125 -0.00125 2.69327 A1 2.05921 -0.00007 0.00000 -0.00113 -0.00145 2.05776 A2 2.08708 0.00040 0.00000 0.00651 0.00642 2.09350 A3 2.12014 -0.00031 0.00000 -0.00200 -0.00178 2.11836 A4 2.05887 0.00016 0.00000 0.00150 0.00115 2.06002 A5 2.08983 -0.00039 0.00000 -0.00038 -0.00035 2.08948 A6 2.12032 0.00025 0.00000 -0.00118 -0.00086 2.11946 A7 2.11854 -0.00003 0.00000 0.00073 0.00047 2.11901 A8 2.04464 0.00000 0.00000 -0.00103 -0.00090 2.04374 A9 2.11984 0.00003 0.00000 0.00030 0.00043 2.12027 A10 2.10472 -0.00009 0.00000 -0.00011 -0.00022 2.10450 A11 2.12274 0.00005 0.00000 0.00075 0.00080 2.12354 A12 2.05572 0.00004 0.00000 -0.00064 -0.00059 2.05514 A13 2.10507 -0.00002 0.00000 -0.00018 -0.00029 2.10478 A14 2.05576 0.00000 0.00000 -0.00076 -0.00072 2.05505 A15 2.12231 0.00002 0.00000 0.00101 0.00105 2.12335 A16 2.11828 0.00007 0.00000 0.00160 0.00136 2.11963 A17 2.04511 -0.00003 0.00000 -0.00141 -0.00130 2.04382 A18 2.11973 -0.00003 0.00000 -0.00025 -0.00014 2.11959 A19 2.11895 -0.00035 0.00000 -0.00599 -0.00595 2.11299 A20 2.15964 0.00021 0.00000 0.01186 0.01134 2.17098 A21 1.59472 0.00032 0.00000 -0.00212 -0.00235 1.59238 A22 1.94720 0.00021 0.00000 0.00593 0.00583 1.95303 A23 1.96990 -0.00021 0.00000 0.01016 0.01025 1.98016 A24 1.47320 -0.00028 0.00000 -0.03856 -0.03820 1.43499 A25 2.11826 0.00018 0.00000 -0.00709 -0.00702 2.11125 A26 2.16391 -0.00004 0.00000 0.00920 0.00904 2.17295 A27 1.59399 -0.00029 0.00000 0.00126 0.00106 1.59505 A28 1.95367 -0.00016 0.00000 -0.00602 -0.00600 1.94767 A29 1.98452 0.00014 0.00000 -0.00638 -0.00629 1.97823 A30 1.43003 0.00025 0.00000 0.02047 0.02041 1.45044 A31 1.27813 -0.00009 0.00000 -0.00230 -0.00228 1.27585 A32 1.94176 0.00030 0.00000 0.05343 0.05341 1.99518 A33 1.87826 0.00019 0.00000 -0.01278 -0.01304 1.86522 A34 2.00523 -0.00007 0.00000 -0.03702 -0.03713 1.96810 A35 1.87986 -0.00021 0.00000 -0.00519 -0.00547 1.87439 A36 2.24244 -0.00007 0.00000 0.00512 0.00331 2.24575 D1 0.05230 -0.00030 0.00000 -0.05538 -0.05540 -0.00310 D2 -2.91199 -0.00043 0.00000 -0.05486 -0.05492 -2.96691 D3 3.00115 -0.00024 0.00000 -0.03641 -0.03641 2.96474 D4 0.03686 -0.00036 0.00000 -0.03589 -0.03593 0.00094 D5 -0.05706 0.00019 0.00000 0.03159 0.03159 -0.02546 D6 3.09665 0.00022 0.00000 0.03751 0.03748 3.13413 D7 -3.00206 0.00005 0.00000 0.01125 0.01136 -2.99070 D8 0.15165 0.00007 0.00000 0.01717 0.01725 0.16890 D9 -2.88655 0.00036 0.00000 0.02385 0.02391 -2.86264 D10 0.64298 0.00009 0.00000 -0.01567 -0.01579 0.62719 D11 -0.82641 0.00022 0.00000 0.03268 0.03269 -0.79372 D12 0.05538 0.00046 0.00000 0.04364 0.04365 0.09904 D13 -2.69827 0.00019 0.00000 0.00413 0.00395 -2.69432 D14 2.11552 0.00031 0.00000 0.05247 0.05243 2.16796 D15 -0.01034 0.00020 0.00000 0.03928 0.03934 0.02900 D16 3.11206 0.00016 0.00000 0.03924 0.03927 -3.13186 D17 2.95068 0.00025 0.00000 0.03884 0.03891 2.98959 D18 -0.21011 0.00022 0.00000 0.03880 0.03884 -0.17127 D19 2.84134 0.00035 0.00000 0.02406 0.02402 2.86536 D20 -0.65252 0.00021 0.00000 0.00873 0.00868 -0.64384 D21 0.76405 0.00032 0.00000 0.03358 0.03348 0.79753 D22 -0.11654 0.00024 0.00000 0.02432 0.02430 -0.09224 D23 2.67278 0.00010 0.00000 0.00899 0.00897 2.68175 D24 -2.19382 0.00020 0.00000 0.03384 0.03376 -2.16006 D25 -0.02974 0.00003 0.00000 0.00280 0.00282 -0.02692 D26 3.11145 0.00007 0.00000 0.00757 0.00757 3.11902 D27 3.13187 0.00007 0.00000 0.00286 0.00291 3.13479 D28 -0.01011 0.00010 0.00000 0.00763 0.00766 -0.00246 D29 0.02655 -0.00015 0.00000 -0.02900 -0.02902 -0.00247 D30 -3.10480 -0.00022 0.00000 -0.03619 -0.03620 -3.14100 D31 -3.11466 -0.00019 0.00000 -0.03359 -0.03358 3.13494 D32 0.03718 -0.00025 0.00000 -0.04078 -0.04076 -0.00359 D33 0.01817 0.00004 0.00000 0.01079 0.01079 0.02896 D34 -3.13606 0.00001 0.00000 0.00461 0.00464 -3.13142 D35 -3.13407 0.00010 0.00000 0.01825 0.01825 -3.11582 D36 -0.00511 0.00007 0.00000 0.01207 0.01210 0.00698 D37 0.88883 0.00025 0.00000 -0.00681 -0.00691 0.88192 D38 -1.04431 0.00040 0.00000 0.04347 0.04393 -1.00038 D39 2.69955 -0.00005 0.00000 -0.01000 -0.01027 2.68929 D40 3.07323 -0.00004 0.00000 -0.01141 -0.01158 3.06165 D41 1.14009 0.00011 0.00000 0.03886 0.03926 1.17935 D42 -1.39924 -0.00034 0.00000 -0.01460 -0.01493 -1.41417 D43 -1.27138 0.00006 0.00000 -0.02036 -0.02063 -1.29201 D44 3.07867 0.00021 0.00000 0.02991 0.03021 3.10887 D45 0.53934 -0.00024 0.00000 -0.02355 -0.02399 0.51535 D46 -0.87802 0.00023 0.00000 -0.00213 -0.00194 -0.87996 D47 0.97405 0.00055 0.00000 0.06328 0.06286 1.03691 D48 -2.68665 0.00000 0.00000 0.01099 0.01136 -2.67528 D49 -3.06611 0.00014 0.00000 0.00745 0.00759 -3.05852 D50 -1.21405 0.00046 0.00000 0.07285 0.07240 -1.14165 D51 1.40845 -0.00009 0.00000 0.02056 0.02089 1.42934 D52 1.28885 0.00021 0.00000 0.00559 0.00580 1.29464 D53 3.14091 0.00053 0.00000 0.07100 0.07060 -3.07167 D54 -0.51978 -0.00002 0.00000 0.01871 0.01910 -0.50068 Item Value Threshold Converged? Maximum Force 0.002400 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.298284 0.001800 NO RMS Displacement 0.047729 0.001200 NO Predicted change in Energy=-2.515554D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753976 -0.707204 -0.480924 2 6 0 0.783640 0.749987 -0.395704 3 6 0 1.978619 1.379944 0.151800 4 6 0 3.048589 0.645723 0.540962 5 6 0 3.021419 -0.799957 0.453551 6 6 0 1.924658 -1.441885 -0.016085 7 6 0 -0.414040 -1.349842 -0.789929 8 6 0 -0.365862 1.470259 -0.626023 9 1 0 1.980745 2.467931 0.217077 10 1 0 3.951835 1.113469 0.931414 11 1 0 3.906972 -1.344560 0.779597 12 1 0 1.885708 -2.529291 -0.078999 13 1 0 -0.531865 -2.412743 -0.611664 14 1 0 -1.157115 -0.970951 -1.485157 15 1 0 -0.442172 2.510026 -0.327179 16 1 0 -1.114918 1.211818 -1.367202 17 16 0 -1.625669 0.006659 0.741584 18 8 0 -1.144498 -0.047338 2.079886 19 8 0 -2.973745 0.047660 0.280868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459982 0.000000 3 C 2.501255 1.457595 0.000000 4 C 2.853053 2.453204 1.354755 0.000000 5 C 2.454210 2.851529 2.435252 1.448575 0.000000 6 C 1.458194 2.500068 2.827333 2.435494 1.354811 7 C 1.368477 2.449313 3.750121 4.212286 3.694726 8 C 2.452842 1.375933 2.471792 3.701377 4.218179 9 H 3.474715 2.181717 1.089946 2.136734 3.437733 10 H 3.941555 3.454103 2.138314 1.089538 2.180648 11 H 3.454927 3.940009 3.396409 2.180594 1.089543 12 H 2.182284 3.473978 3.917144 3.437638 2.136362 13 H 2.139940 3.432209 4.611929 4.847929 4.044946 14 H 2.174929 2.813373 4.247254 4.940318 4.609552 15 H 3.435836 2.145937 2.714174 4.051507 4.854069 16 H 2.821506 2.182113 3.450450 4.614796 4.946884 17 S 2.768905 2.765996 3.901878 4.722006 4.725359 18 O 3.255361 3.237590 3.938085 4.520022 4.535005 19 O 3.878923 3.881875 5.130064 6.057544 6.057249 6 7 8 9 10 6 C 0.000000 7 C 2.465120 0.000000 8 C 3.754875 2.825272 0.000000 9 H 3.917163 4.617840 2.685652 0.000000 10 H 3.396621 5.300169 4.603848 2.496005 0.000000 11 H 2.138259 4.597237 5.306231 4.308348 2.463121 12 H 1.089920 2.680553 4.622251 5.006887 4.308075 13 H 2.707727 1.084168 3.886576 5.551667 5.909216 14 H 3.446342 1.085845 2.706234 4.956781 6.023786 15 H 4.616954 3.887610 1.084548 2.483649 4.779302 16 H 4.255194 2.717826 1.084999 3.697416 5.564647 17 S 3.908601 2.377746 2.366346 4.397635 5.689430 18 O 3.969581 3.235108 3.198643 4.423096 5.351549 19 O 5.128477 3.106720 3.106009 5.514413 7.037245 11 12 13 14 15 11 H 0.000000 12 H 2.495252 0.000000 13 H 4.772830 2.478302 0.000000 14 H 5.560007 3.696549 1.797968 0.000000 15 H 5.915897 5.556558 4.931798 3.737547 0.000000 16 H 6.030190 4.965795 3.748097 2.186361 1.794318 17 S 5.695381 4.408421 2.980134 2.476619 2.968125 18 O 5.375025 4.472474 3.635231 3.682764 3.581526 19 O 7.037846 5.512211 3.579521 2.730670 3.583549 16 17 18 19 16 H 0.000000 17 S 2.481986 0.000000 18 O 3.669981 1.423198 0.000000 19 O 2.743471 1.425219 2.567418 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.657242 -0.744289 -0.631053 2 6 0 0.654479 0.715470 -0.656431 3 6 0 1.797449 1.412745 -0.080227 4 6 0 2.851397 0.735230 0.435069 5 6 0 2.856588 -0.713161 0.457548 6 6 0 1.806468 -1.414191 -0.033694 7 6 0 -0.474954 -1.435559 -0.967220 8 6 0 -0.489437 1.389220 -1.017966 9 1 0 1.775302 2.502305 -0.098876 10 1 0 3.717087 1.252120 0.847984 11 1 0 3.727462 -1.210729 0.883114 12 1 0 1.791712 -2.503855 -0.015206 13 1 0 -0.585369 -2.484418 -0.715980 14 1 0 -1.175381 -1.127742 -1.737746 15 1 0 -0.604961 2.446523 -0.805809 16 1 0 -1.181086 1.058089 -1.785558 17 16 0 -1.813216 0.004071 0.370762 18 8 0 -1.424035 0.062591 1.738463 19 8 0 -3.127052 -0.021369 -0.180995 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052350 0.7005199 0.6540550 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6823488414 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic unfrozen transition state PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998328 0.057407 0.001401 -0.006654 Ang= 6.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.404395886108E-02 A.U. after 17 cycles NFock= 16 Conv=0.92D-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 0.004268048 0.001927116 0.000888169 2 6 -0.002341149 0.001775619 -0.000566823 3 6 -0.000090425 0.000005768 -0.000145803 4 6 -0.000142641 -0.000054101 -0.000100798 5 6 -0.000259082 -0.000053379 -0.000172333 6 6 0.000595537 0.000049579 0.000307829 7 6 -0.003611343 -0.002912645 -0.001200642 8 6 0.002850345 0.000183690 0.000269895 9 1 0.000030567 -0.000033028 0.000087555 10 1 -0.000050685 0.000030738 0.000008490 11 1 -0.000093046 -0.000025720 0.000098847 12 1 0.000056188 0.000020871 -0.000028214 13 1 -0.000388964 -0.000251271 -0.000296222 14 1 -0.000093236 -0.000149332 -0.000106208 15 1 -0.000066268 -0.000152049 0.000057835 16 1 -0.000006738 -0.000574305 -0.000018874 17 16 -0.000594056 0.000481936 0.000567724 18 8 0.000245977 -0.000296026 0.000571221 19 8 -0.000309028 0.000026539 -0.000221648 ------------------------------------------------------------------- Cartesian Forces: Max 0.004268048 RMS 0.001074063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004718685 RMS 0.000568741 Search for a saddle point. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 19 20 21 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03363 0.00233 0.00611 0.00729 0.01138 Eigenvalues --- 0.01250 0.01528 0.01897 0.02073 0.02365 Eigenvalues --- 0.02627 0.02722 0.02765 0.02968 0.03365 Eigenvalues --- 0.03510 0.03869 0.04198 0.04546 0.04943 Eigenvalues --- 0.05227 0.05634 0.06015 0.07096 0.10176 Eigenvalues --- 0.10910 0.11045 0.11295 0.11676 0.11906 Eigenvalues --- 0.15093 0.15473 0.16286 0.25593 0.25720 Eigenvalues --- 0.26298 0.26335 0.26948 0.27343 0.27726 Eigenvalues --- 0.28134 0.33341 0.39488 0.42285 0.49029 Eigenvalues --- 0.49382 0.51422 0.53197 0.53397 0.54201 Eigenvalues --- 0.72747 Eigenvectors required to have negative eigenvalues: R18 R15 D20 D23 D10 1 -0.60275 -0.48636 -0.27291 -0.23094 0.21506 D13 D54 A30 A31 D51 1 0.17411 -0.15262 0.15158 0.12801 -0.09712 RFO step: Lambda0=1.783786827D-05 Lambda=-1.03111417D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00598391 RMS(Int)= 0.00002543 Iteration 2 RMS(Cart)= 0.00002645 RMS(Int)= 0.00000656 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75897 0.00069 0.00000 0.00003 0.00003 2.75900 R2 2.75559 0.00026 0.00000 -0.00156 -0.00156 2.75402 R3 2.58605 0.00472 0.00000 0.01245 0.01245 2.59850 R4 2.75445 -0.00021 0.00000 -0.00059 -0.00059 2.75386 R5 2.60014 -0.00221 0.00000 -0.00279 -0.00280 2.59734 R6 2.56012 -0.00012 0.00000 0.00026 0.00026 2.56037 R7 2.05970 -0.00003 0.00000 -0.00007 -0.00007 2.05962 R8 2.73741 -0.00004 0.00000 -0.00119 -0.00119 2.73622 R9 2.05893 -0.00003 0.00000 0.00000 0.00000 2.05893 R10 2.56022 -0.00043 0.00000 -0.00003 -0.00003 2.56020 R11 2.05894 -0.00003 0.00000 -0.00003 -0.00003 2.05891 R12 2.05965 -0.00002 0.00000 -0.00009 -0.00009 2.05956 R13 2.04878 0.00024 0.00000 -0.00067 -0.00067 2.04811 R14 2.05195 0.00008 0.00000 -0.00006 -0.00006 2.05189 R15 4.49329 0.00085 0.00000 -0.00939 -0.00939 4.48390 R16 2.04950 -0.00013 0.00000 -0.00080 -0.00080 2.04870 R17 2.05035 0.00015 0.00000 0.00176 0.00176 2.05211 R18 4.47175 0.00079 0.00000 -0.00829 -0.00829 4.46346 R19 2.68945 0.00063 0.00000 0.00148 0.00148 2.69094 R20 2.69327 0.00036 0.00000 0.00106 0.00106 2.69433 A1 2.05776 0.00009 0.00000 0.00158 0.00157 2.05933 A2 2.09350 -0.00068 0.00000 -0.00197 -0.00197 2.09153 A3 2.11836 0.00057 0.00000 -0.00027 -0.00027 2.11809 A4 2.06002 -0.00029 0.00000 -0.00138 -0.00138 2.05864 A5 2.08948 0.00082 0.00000 0.00304 0.00303 2.09250 A6 2.11946 -0.00054 0.00000 -0.00196 -0.00195 2.11751 A7 2.11901 0.00007 0.00000 0.00027 0.00027 2.11927 A8 2.04374 0.00003 0.00000 0.00080 0.00081 2.04454 A9 2.12027 -0.00010 0.00000 -0.00105 -0.00105 2.11923 A10 2.10450 0.00019 0.00000 0.00034 0.00033 2.10484 A11 2.12354 -0.00015 0.00000 -0.00089 -0.00089 2.12265 A12 2.05514 -0.00005 0.00000 0.00055 0.00055 2.05569 A13 2.10478 0.00006 0.00000 -0.00008 -0.00009 2.10470 A14 2.05505 0.00001 0.00000 0.00067 0.00067 2.05571 A15 2.12335 -0.00007 0.00000 -0.00059 -0.00059 2.12276 A16 2.11963 -0.00012 0.00000 -0.00066 -0.00067 2.11897 A17 2.04382 0.00010 0.00000 0.00075 0.00075 2.04457 A18 2.11959 0.00002 0.00000 -0.00007 -0.00007 2.11952 A19 2.11299 0.00067 0.00000 0.00365 0.00364 2.11663 A20 2.17098 -0.00037 0.00000 -0.00450 -0.00451 2.16647 A21 1.59238 -0.00074 0.00000 -0.00140 -0.00140 1.59097 A22 1.95303 -0.00027 0.00000 -0.00173 -0.00175 1.95128 A23 1.98016 0.00025 0.00000 0.00114 0.00115 1.98130 A24 1.43499 0.00033 0.00000 0.00711 0.00712 1.44211 A25 2.11125 -0.00024 0.00000 0.00276 0.00276 2.11401 A26 2.17295 0.00005 0.00000 -0.00682 -0.00683 2.16612 A27 1.59505 0.00035 0.00000 0.00158 0.00157 1.59663 A28 1.94767 0.00023 0.00000 0.00377 0.00377 1.95144 A29 1.97823 -0.00010 0.00000 -0.00057 -0.00057 1.97767 A30 1.45044 -0.00038 0.00000 -0.00223 -0.00222 1.44821 A31 1.27585 0.00036 0.00000 0.00494 0.00494 1.28080 A32 1.99518 0.00011 0.00000 -0.00512 -0.00515 1.99002 A33 1.86522 -0.00039 0.00000 0.00114 0.00114 1.86636 A34 1.96810 -0.00018 0.00000 0.00676 0.00678 1.97489 A35 1.87439 0.00006 0.00000 -0.00244 -0.00245 1.87194 A36 2.24575 0.00013 0.00000 -0.00194 -0.00196 2.24379 D1 -0.00310 0.00001 0.00000 0.00696 0.00696 0.00386 D2 -2.96691 0.00014 0.00000 0.00907 0.00907 -2.95784 D3 2.96474 0.00002 0.00000 0.00270 0.00269 2.96743 D4 0.00094 0.00015 0.00000 0.00481 0.00480 0.00574 D5 -0.02546 0.00002 0.00000 -0.00361 -0.00361 -0.02908 D6 3.13413 -0.00003 0.00000 -0.00472 -0.00472 3.12941 D7 -2.99070 0.00014 0.00000 0.00089 0.00089 -2.98981 D8 0.16890 0.00010 0.00000 -0.00022 -0.00022 0.16868 D9 -2.86264 0.00001 0.00000 -0.00120 -0.00119 -2.86384 D10 0.62719 -0.00004 0.00000 0.00854 0.00853 0.63572 D11 -0.79372 0.00004 0.00000 0.00050 0.00051 -0.79321 D12 0.09904 -0.00004 0.00000 -0.00543 -0.00543 0.09361 D13 -2.69432 -0.00009 0.00000 0.00431 0.00430 -2.69002 D14 2.16796 -0.00001 0.00000 -0.00373 -0.00372 2.16423 D15 0.02900 -0.00003 0.00000 -0.00500 -0.00499 0.02401 D16 -3.13186 0.00003 0.00000 -0.00341 -0.00341 -3.13527 D17 2.98959 -0.00001 0.00000 -0.00661 -0.00660 2.98299 D18 -0.17127 0.00004 0.00000 -0.00502 -0.00502 -0.17629 D19 2.86536 -0.00015 0.00000 -0.00530 -0.00530 2.86005 D20 -0.64384 0.00004 0.00000 -0.00551 -0.00551 -0.64935 D21 0.79753 -0.00019 0.00000 -0.00668 -0.00669 0.79084 D22 -0.09224 -0.00005 0.00000 -0.00320 -0.00320 -0.09544 D23 2.68175 0.00014 0.00000 -0.00341 -0.00341 2.67834 D24 -2.16006 -0.00008 0.00000 -0.00458 -0.00459 -2.16465 D25 -0.02692 0.00001 0.00000 -0.00060 -0.00060 -0.02751 D26 3.11902 0.00005 0.00000 0.00052 0.00052 3.11954 D27 3.13479 -0.00005 0.00000 -0.00227 -0.00227 3.13252 D28 -0.00246 -0.00001 0.00000 -0.00116 -0.00115 -0.00361 D29 -0.00247 0.00001 0.00000 0.00423 0.00423 0.00176 D30 -3.14100 0.00007 0.00000 0.00649 0.00649 -3.13451 D31 3.13494 -0.00003 0.00000 0.00315 0.00315 3.13809 D32 -0.00359 0.00003 0.00000 0.00541 0.00541 0.00183 D33 0.02896 -0.00003 0.00000 -0.00201 -0.00201 0.02695 D34 -3.13142 0.00002 0.00000 -0.00084 -0.00084 -3.13226 D35 -3.11582 -0.00009 0.00000 -0.00436 -0.00436 -3.12018 D36 0.00698 -0.00004 0.00000 -0.00319 -0.00319 0.00379 D37 0.88192 -0.00053 0.00000 -0.00251 -0.00251 0.87941 D38 -1.00038 -0.00045 0.00000 -0.01277 -0.01275 -1.01314 D39 2.68929 -0.00028 0.00000 -0.00422 -0.00422 2.68507 D40 3.06165 -0.00008 0.00000 0.00125 0.00125 3.06290 D41 1.17935 0.00000 0.00000 -0.00900 -0.00899 1.17035 D42 -1.41417 0.00016 0.00000 -0.00045 -0.00046 -1.41463 D43 -1.29201 -0.00024 0.00000 0.00231 0.00231 -1.28970 D44 3.10887 -0.00016 0.00000 -0.00794 -0.00793 3.10094 D45 0.51535 0.00000 0.00000 0.00061 0.00060 0.51596 D46 -0.87996 -0.00048 0.00000 0.00233 0.00233 -0.87763 D47 1.03691 -0.00021 0.00000 -0.00279 -0.00278 1.03413 D48 -2.67528 -0.00013 0.00000 -0.00072 -0.00071 -2.67599 D49 -3.05852 -0.00037 0.00000 -0.00148 -0.00148 -3.06000 D50 -1.14165 -0.00010 0.00000 -0.00659 -0.00659 -1.14824 D51 1.42934 -0.00002 0.00000 -0.00453 -0.00452 1.42482 D52 1.29464 -0.00046 0.00000 -0.00464 -0.00464 1.29000 D53 -3.07167 -0.00019 0.00000 -0.00976 -0.00975 -3.08143 D54 -0.50068 -0.00011 0.00000 -0.00769 -0.00769 -0.50837 Item Value Threshold Converged? Maximum Force 0.004719 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.034318 0.001800 NO RMS Displacement 0.005982 0.001200 NO Predicted change in Energy=-4.269212D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755859 -0.706161 -0.481199 2 6 0 0.783502 0.751139 -0.396913 3 6 0 1.980031 1.381364 0.146050 4 6 0 3.049745 0.647328 0.536734 5 6 0 3.020758 -0.798094 0.456372 6 6 0 1.924180 -1.440672 -0.012760 7 6 0 -0.418410 -1.351387 -0.790360 8 6 0 -0.365214 1.472077 -0.620110 9 1 0 1.984139 2.469467 0.208591 10 1 0 3.953604 1.116392 0.924175 11 1 0 3.903602 -1.343048 0.789063 12 1 0 1.884128 -2.528243 -0.071170 13 1 0 -0.539807 -2.413889 -0.614290 14 1 0 -1.155696 -0.971992 -1.491400 15 1 0 -0.442987 2.510193 -0.317458 16 1 0 -1.113212 1.211267 -1.362887 17 16 0 -1.622678 0.005528 0.738889 18 8 0 -1.144093 -0.065498 2.078157 19 8 0 -2.971174 0.053933 0.278388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459997 0.000000 3 C 2.499960 1.457282 0.000000 4 C 2.851321 2.453228 1.354891 0.000000 5 C 2.453010 2.851934 2.435046 1.447945 0.000000 6 C 1.457366 2.500551 2.827053 2.434869 1.354797 7 C 1.375065 2.453571 3.754638 4.217125 3.699777 8 C 2.453736 1.374452 2.468887 3.698708 4.216313 9 H 3.474060 2.181929 1.089906 2.136208 3.436994 10 H 3.939841 3.453726 2.137915 1.089538 2.180435 11 H 3.453618 3.940454 3.396471 2.180445 1.089528 12 H 2.181993 3.474454 3.916811 3.436926 2.136268 13 H 2.147742 3.437412 4.618619 4.856006 4.053978 14 H 2.178351 2.815594 4.248800 4.941786 4.611596 15 H 3.436419 2.145894 2.712952 4.049578 4.851917 16 H 2.819102 2.177694 3.445863 4.610509 4.943374 17 S 2.766324 2.763274 3.901780 4.720625 4.720923 18 O 3.251241 3.241680 3.947987 4.524642 4.529113 19 O 3.878852 3.878108 5.127769 6.055603 6.054823 6 7 8 9 10 6 C 0.000000 7 C 2.469891 0.000000 8 C 3.754238 2.829092 0.000000 9 H 3.916858 4.622669 2.683466 0.000000 10 H 3.396320 5.305098 4.600382 2.494326 0.000000 11 H 2.137888 4.601569 5.304101 4.307732 2.463656 12 H 1.089874 2.684010 4.622059 5.006533 4.307761 13 H 2.716656 1.083812 3.889890 5.558291 5.917812 14 H 3.448430 1.085811 2.712468 4.959049 6.025055 15 H 4.615805 3.890506 1.084127 2.483812 4.776436 16 H 4.252220 2.716198 1.085929 3.694075 5.559881 17 S 3.903417 2.372779 2.361960 4.400152 5.688872 18 O 3.959461 3.226223 3.201786 4.439275 5.358643 19 O 5.126705 3.103829 3.099913 5.513148 7.035511 11 12 13 14 15 11 H 0.000000 12 H 2.494587 0.000000 13 H 4.781212 2.486668 0.000000 14 H 5.561896 3.698580 1.796582 0.000000 15 H 5.913095 5.555354 4.933970 3.743221 0.000000 16 H 6.026926 4.963518 3.745791 2.187451 1.797034 17 S 5.688668 4.401577 2.976118 2.479476 2.963255 18 O 5.364059 4.455877 3.623447 3.682879 3.586740 19 O 7.033839 5.510334 3.577508 2.735075 3.574909 16 17 18 19 16 H 0.000000 17 S 2.476050 0.000000 18 O 3.670404 1.423983 0.000000 19 O 2.735916 1.425779 2.567422 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.657134 -0.737391 -0.637851 2 6 0 0.654274 0.722549 -0.650527 3 6 0 1.800219 1.412898 -0.072686 4 6 0 2.853147 0.729489 0.437240 5 6 0 2.854198 -0.718370 0.452931 6 6 0 1.803142 -1.414007 -0.043905 7 6 0 -0.482266 -1.426739 -0.980448 8 6 0 -0.488639 1.402291 -0.998113 9 1 0 1.781619 2.502591 -0.083644 10 1 0 3.720460 1.242483 0.851605 11 1 0 3.721460 -1.221010 0.879877 12 1 0 1.785596 -2.503666 -0.031271 13 1 0 -0.597341 -2.477605 -0.741518 14 1 0 -1.176450 -1.110532 -1.753176 15 1 0 -0.604414 2.456265 -0.772138 16 1 0 -1.179819 1.076853 -1.769866 17 16 0 -1.810649 0.002330 0.369825 18 8 0 -1.423195 0.030466 1.739794 19 8 0 -3.125302 -0.008837 -0.181909 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0057894 0.7011683 0.6544201 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7063113487 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic unfrozen transition state PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005380 -0.000172 0.000512 Ang= -0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.400873822900E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-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 -0.000872587 -0.000333422 -0.000322701 2 6 0.000360284 -0.000324564 0.000206644 3 6 -0.000013930 0.000019626 -0.000032587 4 6 0.000057580 -0.000040533 0.000033449 5 6 0.000104531 0.000068324 0.000061678 6 6 -0.000189919 -0.000001148 -0.000124237 7 6 0.000717532 0.000845356 0.000459241 8 6 -0.000170005 -0.000126283 -0.000236803 9 1 -0.000011682 0.000005565 0.000009050 10 1 0.000001708 -0.000001059 0.000013878 11 1 0.000006506 0.000000051 0.000003653 12 1 0.000005685 -0.000006992 -0.000042831 13 1 0.000065578 0.000038423 0.000069444 14 1 0.000056965 -0.000072729 -0.000075722 15 1 -0.000069003 -0.000012784 -0.000016672 16 1 -0.000035912 0.000044206 -0.000056807 17 16 -0.000022909 0.000035002 0.000067111 18 8 0.000001784 -0.000150343 -0.000016143 19 8 0.000007792 0.000013304 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872587 RMS 0.000227218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001042558 RMS 0.000125620 Search for a saddle point. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 19 20 21 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04006 0.00091 0.00651 0.00773 0.01128 Eigenvalues --- 0.01245 0.01599 0.01873 0.02097 0.02305 Eigenvalues --- 0.02671 0.02756 0.02798 0.02938 0.02987 Eigenvalues --- 0.03448 0.03802 0.04380 0.04489 0.04697 Eigenvalues --- 0.05206 0.05653 0.05995 0.07110 0.10148 Eigenvalues --- 0.10910 0.11059 0.11294 0.11690 0.12214 Eigenvalues --- 0.15095 0.15474 0.16309 0.25592 0.25729 Eigenvalues --- 0.26311 0.26341 0.26985 0.27382 0.27727 Eigenvalues --- 0.28134 0.33506 0.39795 0.43616 0.49328 Eigenvalues --- 0.49403 0.51418 0.53388 0.53522 0.54831 Eigenvalues --- 0.72803 Eigenvectors required to have negative eigenvalues: R18 R15 D20 D23 D10 1 -0.55968 -0.49313 -0.29087 -0.25092 0.21916 D13 D54 A30 A24 A31 1 0.16866 -0.14568 0.13559 0.11418 0.11033 RFO step: Lambda0=2.823427091D-07 Lambda=-1.22450187D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00571392 RMS(Int)= 0.00002397 Iteration 2 RMS(Cart)= 0.00002287 RMS(Int)= 0.00000775 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75900 -0.00030 0.00000 -0.00030 -0.00030 2.75870 R2 2.75402 -0.00010 0.00000 0.00010 0.00010 2.75412 R3 2.59850 -0.00104 0.00000 -0.00302 -0.00302 2.59548 R4 2.75386 0.00003 0.00000 0.00014 0.00014 2.75401 R5 2.59734 0.00023 0.00000 -0.00051 -0.00050 2.59683 R6 2.56037 0.00006 0.00000 0.00003 0.00003 2.56040 R7 2.05962 0.00001 0.00000 -0.00004 -0.00004 2.05959 R8 2.73622 -0.00002 0.00000 0.00021 0.00021 2.73643 R9 2.05893 0.00001 0.00000 -0.00002 -0.00002 2.05891 R10 2.56020 0.00015 0.00000 0.00025 0.00025 2.56044 R11 2.05891 0.00001 0.00000 0.00001 0.00001 2.05892 R12 2.05956 0.00001 0.00000 0.00005 0.00005 2.05962 R13 2.04811 -0.00003 0.00000 0.00037 0.00037 2.04847 R14 2.05189 -0.00002 0.00000 0.00018 0.00018 2.05206 R15 4.48390 -0.00017 0.00000 -0.00488 -0.00488 4.47902 R16 2.04870 -0.00001 0.00000 -0.00024 -0.00024 2.04846 R17 2.05211 0.00005 0.00000 0.00001 0.00001 2.05212 R18 4.46346 0.00001 0.00000 0.01299 0.01299 4.47644 R19 2.69094 -0.00001 0.00000 -0.00010 -0.00010 2.69084 R20 2.69433 -0.00001 0.00000 -0.00020 -0.00020 2.69413 A1 2.05933 0.00000 0.00000 -0.00043 -0.00043 2.05890 A2 2.09153 0.00010 0.00000 -0.00024 -0.00024 2.09129 A3 2.11809 -0.00010 0.00000 0.00039 0.00039 2.11848 A4 2.05864 0.00009 0.00000 0.00062 0.00062 2.05926 A5 2.09250 -0.00022 0.00000 -0.00176 -0.00176 2.09074 A6 2.11751 0.00013 0.00000 0.00137 0.00137 2.11888 A7 2.11927 -0.00002 0.00000 -0.00023 -0.00023 2.11904 A8 2.04454 0.00000 0.00000 -0.00008 -0.00008 2.04446 A9 2.11923 0.00002 0.00000 0.00031 0.00031 2.11954 A10 2.10484 -0.00006 0.00000 -0.00013 -0.00013 2.10471 A11 2.12265 0.00003 0.00000 0.00014 0.00014 2.12279 A12 2.05569 0.00003 0.00000 -0.00001 -0.00001 2.05568 A13 2.10470 -0.00003 0.00000 0.00010 0.00010 2.10480 A14 2.05571 0.00001 0.00000 -0.00005 -0.00005 2.05566 A15 2.12276 0.00002 0.00000 -0.00005 -0.00005 2.12271 A16 2.11897 0.00002 0.00000 0.00012 0.00012 2.11908 A17 2.04457 -0.00002 0.00000 -0.00006 -0.00006 2.04451 A18 2.11952 0.00000 0.00000 -0.00005 -0.00004 2.11948 A19 2.11663 -0.00013 0.00000 -0.00058 -0.00058 2.11605 A20 2.16647 0.00007 0.00000 0.00075 0.00074 2.16721 A21 1.59097 0.00025 0.00000 0.00247 0.00246 1.59344 A22 1.95128 0.00003 0.00000 -0.00123 -0.00122 1.95006 A23 1.98130 -0.00013 0.00000 -0.00373 -0.00374 1.97757 A24 1.44211 -0.00001 0.00000 0.00448 0.00448 1.44659 A25 2.11401 0.00003 0.00000 0.00073 0.00073 2.11474 A26 2.16612 0.00002 0.00000 0.00090 0.00090 2.16702 A27 1.59663 0.00002 0.00000 -0.00061 -0.00061 1.59602 A28 1.95144 -0.00004 0.00000 -0.00042 -0.00043 1.95101 A29 1.97767 -0.00008 0.00000 0.00012 0.00013 1.97779 A30 1.44821 0.00006 0.00000 -0.00298 -0.00298 1.44523 A31 1.28080 -0.00024 0.00000 -0.00317 -0.00316 1.27763 A32 1.99002 -0.00003 0.00000 -0.00781 -0.00779 1.98223 A33 1.86636 0.00008 0.00000 0.00118 0.00117 1.86753 A34 1.97489 0.00016 0.00000 0.00723 0.00721 1.98210 A35 1.87194 -0.00001 0.00000 0.00042 0.00041 1.87235 A36 2.24379 -0.00004 0.00000 0.00058 0.00053 2.24432 D1 0.00386 -0.00003 0.00000 0.00437 0.00437 0.00822 D2 -2.95784 -0.00006 0.00000 0.00281 0.00281 -2.95503 D3 2.96743 -0.00003 0.00000 0.00269 0.00269 2.97012 D4 0.00574 -0.00007 0.00000 0.00113 0.00113 0.00687 D5 -0.02908 0.00003 0.00000 -0.00132 -0.00132 -0.03039 D6 3.12941 0.00003 0.00000 -0.00200 -0.00199 3.12741 D7 -2.98981 0.00002 0.00000 0.00045 0.00046 -2.98935 D8 0.16868 0.00002 0.00000 -0.00022 -0.00022 0.16846 D9 -2.86384 -0.00003 0.00000 -0.00161 -0.00161 -2.86545 D10 0.63572 0.00010 0.00000 0.00240 0.00240 0.63812 D11 -0.79321 -0.00006 0.00000 -0.00465 -0.00465 -0.79787 D12 0.09361 -0.00002 0.00000 -0.00343 -0.00343 0.09018 D13 -2.69002 0.00011 0.00000 0.00058 0.00057 -2.68944 D14 2.16423 -0.00005 0.00000 -0.00647 -0.00648 2.15776 D15 0.02401 0.00000 0.00000 -0.00418 -0.00418 0.01983 D16 -3.13527 0.00001 0.00000 -0.00413 -0.00413 -3.13940 D17 2.98299 0.00000 0.00000 -0.00294 -0.00293 2.98005 D18 -0.17629 0.00002 0.00000 -0.00289 -0.00288 -0.17917 D19 2.86005 0.00003 0.00000 -0.00089 -0.00089 2.85916 D20 -0.64935 0.00001 0.00000 0.00320 0.00320 -0.64615 D21 0.79084 0.00010 0.00000 -0.00087 -0.00088 0.78996 D22 -0.09544 -0.00001 0.00000 -0.00241 -0.00241 -0.09785 D23 2.67834 -0.00002 0.00000 0.00168 0.00168 2.68002 D24 -2.16465 0.00007 0.00000 -0.00239 -0.00240 -2.16705 D25 -0.02751 0.00002 0.00000 0.00079 0.00079 -0.02673 D26 3.11954 0.00001 0.00000 -0.00009 -0.00009 3.11945 D27 3.13252 0.00001 0.00000 0.00074 0.00074 3.13326 D28 -0.00361 0.00000 0.00000 -0.00013 -0.00013 -0.00374 D29 0.00176 -0.00001 0.00000 0.00249 0.00249 0.00425 D30 -3.13451 -0.00002 0.00000 0.00338 0.00338 -3.13113 D31 3.13809 0.00000 0.00000 0.00333 0.00333 3.14142 D32 0.00183 -0.00001 0.00000 0.00422 0.00422 0.00605 D33 0.02695 -0.00002 0.00000 -0.00215 -0.00215 0.02480 D34 -3.13226 -0.00001 0.00000 -0.00144 -0.00144 -3.13370 D35 -3.12018 -0.00001 0.00000 -0.00307 -0.00307 -3.12325 D36 0.00379 -0.00001 0.00000 -0.00237 -0.00237 0.00143 D37 0.87941 0.00010 0.00000 0.00174 0.00174 0.88116 D38 -1.01314 0.00001 0.00000 -0.00639 -0.00638 -1.01952 D39 2.68507 0.00001 0.00000 0.00115 0.00115 2.68622 D40 3.06290 0.00005 0.00000 0.00119 0.00119 3.06409 D41 1.17035 -0.00005 0.00000 -0.00695 -0.00694 1.16341 D42 -1.41463 -0.00005 0.00000 0.00060 0.00059 -1.41404 D43 -1.28970 0.00007 0.00000 0.00162 0.00161 -1.28808 D44 3.10094 -0.00003 0.00000 -0.00651 -0.00651 3.09443 D45 0.51596 -0.00002 0.00000 0.00103 0.00102 0.51697 D46 -0.87763 0.00005 0.00000 -0.00127 -0.00127 -0.87890 D47 1.03413 -0.00009 0.00000 -0.01216 -0.01218 1.02195 D48 -2.67599 0.00003 0.00000 -0.00164 -0.00164 -2.67763 D49 -3.06000 0.00004 0.00000 -0.00181 -0.00181 -3.06181 D50 -1.14824 -0.00011 0.00000 -0.01270 -0.01272 -1.16096 D51 1.42482 0.00002 0.00000 -0.00219 -0.00218 1.42264 D52 1.29000 0.00006 0.00000 -0.00012 -0.00012 1.28988 D53 -3.08143 -0.00008 0.00000 -0.01101 -0.01103 -3.09245 D54 -0.50837 0.00004 0.00000 -0.00050 -0.00049 -0.50885 Item Value Threshold Converged? Maximum Force 0.001043 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.041244 0.001800 NO RMS Displacement 0.005716 0.001200 NO Predicted change in Energy=-5.983126D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755219 -0.703705 -0.481823 2 6 0 0.784954 0.753444 -0.398393 3 6 0 1.983067 1.383220 0.141793 4 6 0 3.050993 0.648097 0.535365 5 6 0 3.018535 -0.797633 0.459987 6 6 0 1.921576 -1.439244 -0.009954 7 6 0 -0.418566 -1.346337 -0.791118 8 6 0 -0.363824 1.473685 -0.621884 9 1 0 1.989598 2.471545 0.199753 10 1 0 3.956172 1.116337 0.920685 11 1 0 3.898769 -1.343645 0.797843 12 1 0 1.879559 -2.526901 -0.065842 13 1 0 -0.540829 -2.409040 -0.615672 14 1 0 -1.154227 -0.967710 -1.494420 15 1 0 -0.442835 2.511735 -0.319790 16 1 0 -1.113888 1.211122 -1.361964 17 16 0 -1.623305 0.001841 0.741476 18 8 0 -1.142279 -0.087324 2.078728 19 8 0 -2.972416 0.050218 0.283101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500353 1.457358 0.000000 4 C 2.851774 2.453147 1.354905 0.000000 5 C 2.453248 2.851585 2.435068 1.448057 0.000000 6 C 1.457417 2.500135 2.827209 2.435148 1.354927 7 C 1.373467 2.451892 3.753484 4.216060 3.698649 8 C 2.452122 1.374186 2.469673 3.698891 4.215410 9 H 3.474255 2.181929 1.089887 2.136388 3.437143 10 H 3.940264 3.453735 2.138000 1.089528 2.180525 11 H 3.453834 3.940128 3.396484 2.180517 1.089536 12 H 2.182022 3.474106 3.916997 3.437196 2.136382 13 H 2.146118 3.436018 4.617904 4.855116 4.052499 14 H 2.177392 2.814973 4.248139 4.941126 4.610919 15 H 3.435206 2.145980 2.715070 4.051082 4.851911 16 H 2.816874 2.177967 3.447033 4.611191 4.942825 17 S 2.766159 2.768379 3.908165 4.723261 4.718589 18 O 3.246051 3.249192 3.960051 4.528393 4.520756 19 O 3.879274 3.882884 5.133583 6.058262 6.053233 6 7 8 9 10 6 C 0.000000 7 C 2.468828 0.000000 8 C 3.752688 2.825626 0.000000 9 H 3.916998 4.621396 2.685034 0.000000 10 H 3.396567 5.304090 4.601042 2.494743 0.000000 11 H 2.137982 4.600455 5.303081 4.307936 2.463716 12 H 1.089902 2.683493 4.620242 5.006706 4.307986 13 H 2.714928 1.084006 3.886763 5.557705 5.917069 14 H 3.447687 1.085905 2.710437 4.958058 6.024298 15 H 4.614832 3.886831 1.083998 2.487623 4.778826 16 H 4.250461 2.711076 1.085935 3.695843 5.561024 17 S 3.899687 2.370196 2.368833 4.409759 5.692521 18 O 3.946833 3.216348 3.214972 4.459486 5.365079 19 O 5.124015 3.102654 3.106446 5.521897 7.039066 11 12 13 14 15 11 H 0.000000 12 H 2.494646 0.000000 13 H 4.779448 2.484851 0.000000 14 H 5.561346 3.698076 1.796075 0.000000 15 H 5.912916 5.553904 4.930637 3.740638 0.000000 16 H 6.026470 4.961197 3.740445 2.183228 1.796673 17 S 5.683909 4.395038 2.970851 2.481794 2.969741 18 O 5.350811 4.436465 3.607202 3.680029 3.605165 19 O 7.030007 5.504994 3.573284 2.738899 3.580687 16 17 18 19 16 H 0.000000 17 S 2.479179 0.000000 18 O 3.677653 1.423931 0.000000 19 O 2.740084 1.425674 2.567605 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.655013 -0.725750 -0.649474 2 6 0 0.658095 0.734066 -0.641916 3 6 0 1.807215 1.412509 -0.056140 4 6 0 2.856057 0.718153 0.447415 5 6 0 2.849543 -0.729889 0.447086 6 6 0 1.796683 -1.414676 -0.061226 7 6 0 -0.485484 -1.404555 -1.002886 8 6 0 -0.482850 1.420982 -0.980705 9 1 0 1.794176 2.502318 -0.055893 10 1 0 3.725893 1.221985 0.867666 11 1 0 3.712269 -1.241689 0.872357 12 1 0 1.774172 -2.504345 -0.061847 13 1 0 -0.604263 -2.458685 -0.779795 14 1 0 -1.176539 -1.076350 -1.773544 15 1 0 -0.597238 2.471789 -0.740346 16 1 0 -1.176572 1.106798 -1.754844 17 16 0 -1.811642 -0.000101 0.370665 18 8 0 -1.422204 -0.010793 1.740265 19 8 0 -3.126704 0.000138 -0.179931 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0047183 0.7008133 0.6544784 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6897307034 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic unfrozen transition state PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.008040 0.000070 0.000872 Ang= -0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.400499730461E-02 A.U. after 16 cycles NFock= 15 Conv=0.53D-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 0.000317766 0.000059986 0.000080611 2 6 -0.000102753 0.000204770 0.000038422 3 6 0.000035146 -0.000019059 0.000099439 4 6 -0.000044751 0.000058724 -0.000050759 5 6 -0.000122981 -0.000079714 0.000037711 6 6 0.000178764 0.000013032 0.000043590 7 6 -0.000347454 -0.000438591 -0.000260201 8 6 0.000204296 0.000200301 -0.000244028 9 1 -0.000011336 -0.000004365 0.000022500 10 1 -0.000014497 -0.000003596 0.000032500 11 1 0.000028690 0.000004980 -0.000073556 12 1 0.000014444 0.000005217 -0.000027979 13 1 -0.000004739 -0.000005675 0.000065237 14 1 -0.000027465 0.000041198 0.000047529 15 1 -0.000004952 0.000032297 -0.000034030 16 1 -0.000034998 -0.000046420 0.000110038 17 16 -0.000092717 -0.000122518 0.000171286 18 8 0.000009846 0.000025697 -0.000024644 19 8 0.000019693 0.000073736 -0.000033668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438591 RMS 0.000122896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000471236 RMS 0.000066910 Search for a saddle point. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 19 20 21 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03778 0.00516 0.00645 0.00721 0.01110 Eigenvalues --- 0.01237 0.01652 0.01816 0.01966 0.02207 Eigenvalues --- 0.02624 0.02691 0.02769 0.02783 0.02982 Eigenvalues --- 0.03514 0.03793 0.04237 0.04455 0.04658 Eigenvalues --- 0.05238 0.05653 0.05987 0.07101 0.10132 Eigenvalues --- 0.10910 0.11069 0.11293 0.11711 0.12291 Eigenvalues --- 0.15095 0.15477 0.16315 0.25592 0.25737 Eigenvalues --- 0.26314 0.26345 0.26998 0.27392 0.27730 Eigenvalues --- 0.28135 0.33597 0.39802 0.44131 0.49368 Eigenvalues --- 0.49590 0.51423 0.53409 0.53585 0.55275 Eigenvalues --- 0.72855 Eigenvectors required to have negative eigenvalues: R18 R15 D20 D23 D10 1 -0.60947 -0.46602 -0.29077 -0.24382 0.21540 D13 A30 A31 D54 D11 1 0.18283 0.15432 0.12228 -0.12141 0.10354 RFO step: Lambda0=1.050976724D-06 Lambda=-7.24482448D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00597070 RMS(Int)= 0.00001192 Iteration 2 RMS(Cart)= 0.00001762 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 0.00024 0.00000 0.00008 0.00008 2.75878 R2 2.75412 0.00008 0.00000 -0.00013 -0.00013 2.75399 R3 2.59548 0.00047 0.00000 0.00089 0.00089 2.59637 R4 2.75401 0.00001 0.00000 -0.00009 -0.00009 2.75391 R5 2.59683 -0.00004 0.00000 0.00004 0.00004 2.59687 R6 2.56040 -0.00006 0.00000 0.00003 0.00003 2.56043 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R8 2.73643 0.00004 0.00000 -0.00015 -0.00014 2.73629 R9 2.05891 0.00000 0.00000 0.00001 0.00001 2.05891 R10 2.56044 -0.00011 0.00000 0.00002 0.00002 2.56046 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05962 0.00000 0.00000 -0.00004 -0.00004 2.05957 R13 2.04847 0.00002 0.00000 0.00000 0.00000 2.04848 R14 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 R15 4.47902 0.00011 0.00000 -0.00055 -0.00055 4.47848 R16 2.04846 0.00002 0.00000 0.00010 0.00010 2.04856 R17 2.05212 -0.00004 0.00000 0.00003 0.00003 2.05215 R18 4.47644 0.00014 0.00000 -0.00327 -0.00327 4.47318 R19 2.69084 -0.00002 0.00000 -0.00005 -0.00005 2.69079 R20 2.69413 -0.00001 0.00000 0.00005 0.00005 2.69418 A1 2.05890 -0.00002 0.00000 0.00019 0.00018 2.05908 A2 2.09129 -0.00003 0.00000 0.00002 0.00001 2.09130 A3 2.11848 0.00006 0.00000 0.00007 0.00008 2.11856 A4 2.05926 -0.00005 0.00000 -0.00014 -0.00015 2.05911 A5 2.09074 0.00010 0.00000 0.00031 0.00031 2.09105 A6 2.11888 -0.00005 0.00000 -0.00031 -0.00030 2.11858 A7 2.11904 0.00001 0.00000 -0.00001 -0.00002 2.11902 A8 2.04446 0.00000 0.00000 0.00015 0.00016 2.04462 A9 2.11954 0.00000 0.00000 -0.00013 -0.00012 2.11942 A10 2.10471 0.00004 0.00000 0.00008 0.00007 2.10478 A11 2.12279 -0.00002 0.00000 -0.00012 -0.00012 2.12267 A12 2.05568 -0.00002 0.00000 0.00004 0.00004 2.05572 A13 2.10480 0.00003 0.00000 0.00000 0.00000 2.10479 A14 2.05566 -0.00002 0.00000 0.00006 0.00006 2.05572 A15 2.12271 -0.00001 0.00000 -0.00005 -0.00005 2.12266 A16 2.11908 -0.00001 0.00000 -0.00007 -0.00008 2.11900 A17 2.04451 0.00000 0.00000 0.00008 0.00009 2.04459 A18 2.11948 0.00000 0.00000 -0.00002 -0.00002 2.11946 A19 2.11605 0.00005 0.00000 -0.00060 -0.00060 2.11545 A20 2.16721 -0.00004 0.00000 0.00047 0.00047 2.16768 A21 1.59344 -0.00012 0.00000 0.00054 0.00053 1.59397 A22 1.95006 0.00001 0.00000 0.00021 0.00021 1.95027 A23 1.97757 0.00004 0.00000 0.00079 0.00079 1.97835 A24 1.44659 -0.00001 0.00000 -0.00146 -0.00145 1.44514 A25 2.11474 0.00000 0.00000 0.00004 0.00004 2.11478 A26 2.16702 0.00002 0.00000 0.00011 0.00011 2.16713 A27 1.59602 -0.00007 0.00000 -0.00105 -0.00106 1.59496 A28 1.95101 0.00000 0.00000 -0.00026 -0.00026 1.95075 A29 1.97779 0.00004 0.00000 -0.00075 -0.00075 1.97704 A30 1.44523 -0.00003 0.00000 0.00232 0.00232 1.44756 A31 1.27763 0.00012 0.00000 0.00098 0.00098 1.27861 A32 1.98223 0.00000 0.00000 0.00158 0.00157 1.98380 A33 1.86753 -0.00003 0.00000 -0.00093 -0.00093 1.86660 A34 1.98210 -0.00006 0.00000 0.00053 0.00053 1.98262 A35 1.87235 -0.00005 0.00000 -0.00176 -0.00176 1.87059 A36 2.24432 0.00005 0.00000 -0.00001 -0.00001 2.24431 D1 0.00822 -0.00006 0.00000 -0.00945 -0.00945 -0.00123 D2 -2.95503 -0.00005 0.00000 -0.00858 -0.00858 -2.96361 D3 2.97012 -0.00005 0.00000 -0.00775 -0.00774 2.96238 D4 0.00687 -0.00004 0.00000 -0.00688 -0.00688 0.00000 D5 -0.03039 0.00003 0.00000 0.00552 0.00552 -0.02487 D6 3.12741 0.00004 0.00000 0.00653 0.00653 3.13395 D7 -2.98935 0.00004 0.00000 0.00380 0.00380 -2.98555 D8 0.16846 0.00004 0.00000 0.00481 0.00481 0.17327 D9 -2.86545 0.00006 0.00000 0.00395 0.00395 -2.86149 D10 0.63812 -0.00005 0.00000 0.00365 0.00365 0.64177 D11 -0.79787 0.00004 0.00000 0.00508 0.00508 -0.79279 D12 0.09018 0.00006 0.00000 0.00573 0.00573 0.09591 D13 -2.68944 -0.00005 0.00000 0.00543 0.00543 -2.68402 D14 2.15776 0.00004 0.00000 0.00686 0.00685 2.16461 D15 0.01983 0.00004 0.00000 0.00668 0.00668 0.02651 D16 -3.13940 0.00003 0.00000 0.00747 0.00747 -3.13192 D17 2.98005 0.00005 0.00000 0.00587 0.00587 2.98592 D18 -0.17917 0.00004 0.00000 0.00666 0.00666 -0.17252 D19 2.85916 0.00001 0.00000 0.00241 0.00241 2.86157 D20 -0.64615 0.00008 0.00000 0.00197 0.00197 -0.64418 D21 0.78996 0.00000 0.00000 0.00406 0.00406 0.79402 D22 -0.09785 0.00001 0.00000 0.00329 0.00329 -0.09456 D23 2.68002 0.00009 0.00000 0.00285 0.00285 2.68288 D24 -2.16705 0.00001 0.00000 0.00494 0.00494 -2.16211 D25 -0.02673 0.00000 0.00000 0.00042 0.00042 -0.02631 D26 3.11945 0.00000 0.00000 0.00128 0.00128 3.12073 D27 3.13326 0.00001 0.00000 -0.00041 -0.00041 3.13285 D28 -0.00374 0.00001 0.00000 0.00045 0.00045 -0.00329 D29 0.00425 -0.00003 0.00000 -0.00476 -0.00476 -0.00051 D30 -3.13113 -0.00005 0.00000 -0.00598 -0.00598 -3.13711 D31 3.14142 -0.00002 0.00000 -0.00558 -0.00558 3.13584 D32 0.00605 -0.00004 0.00000 -0.00681 -0.00681 -0.00075 D33 0.02480 0.00001 0.00000 0.00161 0.00161 0.02641 D34 -3.13370 0.00000 0.00000 0.00056 0.00056 -3.13315 D35 -3.12325 0.00003 0.00000 0.00288 0.00288 -3.12038 D36 0.00143 0.00002 0.00000 0.00183 0.00183 0.00325 D37 0.88116 -0.00003 0.00000 -0.00140 -0.00141 0.87975 D38 -1.01952 -0.00001 0.00000 -0.00207 -0.00207 -1.02159 D39 2.68622 -0.00005 0.00000 -0.00284 -0.00284 2.68338 D40 3.06409 -0.00002 0.00000 -0.00154 -0.00154 3.06255 D41 1.16341 -0.00001 0.00000 -0.00221 -0.00221 1.16121 D42 -1.41404 -0.00004 0.00000 -0.00297 -0.00297 -1.41701 D43 -1.28808 -0.00001 0.00000 -0.00189 -0.00189 -1.28997 D44 3.09443 0.00001 0.00000 -0.00255 -0.00255 3.09187 D45 0.51697 -0.00003 0.00000 -0.00332 -0.00332 0.51365 D46 -0.87890 -0.00005 0.00000 -0.00086 -0.00086 -0.87975 D47 1.02195 0.00000 0.00000 0.00114 0.00114 1.02309 D48 -2.67763 -0.00006 0.00000 -0.00052 -0.00052 -2.67815 D49 -3.06181 -0.00003 0.00000 -0.00008 -0.00008 -3.06189 D50 -1.16096 0.00002 0.00000 0.00192 0.00192 -1.15904 D51 1.42264 -0.00004 0.00000 0.00026 0.00026 1.42290 D52 1.28988 -0.00001 0.00000 -0.00074 -0.00073 1.28915 D53 -3.09245 0.00003 0.00000 0.00126 0.00126 -3.09119 D54 -0.50885 -0.00002 0.00000 -0.00040 -0.00040 -0.50925 Item Value Threshold Converged? Maximum Force 0.000471 0.000450 NO RMS Force 0.000067 0.000300 YES Maximum Displacement 0.022524 0.001800 NO RMS Displacement 0.005971 0.001200 NO Predicted change in Energy=-3.097583D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755252 -0.705070 -0.480877 2 6 0 0.784561 0.752155 -0.397876 3 6 0 1.980319 1.381978 0.147317 4 6 0 3.049423 0.647357 0.538675 5 6 0 3.020813 -0.797941 0.455335 6 6 0 1.924232 -1.440035 -0.014855 7 6 0 -0.419647 -1.348575 -0.786192 8 6 0 -0.363294 1.472580 -0.625595 9 1 0 1.984008 2.469957 0.211672 10 1 0 3.952421 1.115805 0.928838 11 1 0 3.904020 -1.343330 0.786366 12 1 0 1.884935 -2.527477 -0.076196 13 1 0 -0.541450 -2.410623 -0.606490 14 1 0 -1.156629 -0.972477 -1.489458 15 1 0 -0.442390 2.511423 -0.326078 16 1 0 -1.111752 1.209066 -1.366988 17 16 0 -1.622950 0.006595 0.740909 18 8 0 -1.144395 -0.077294 2.079362 19 8 0 -2.971200 0.055611 0.280004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459881 0.000000 3 C 2.500237 1.457309 0.000000 4 C 2.851625 2.453102 1.354922 0.000000 5 C 2.453138 2.851595 2.435067 1.447981 0.000000 6 C 1.457348 2.500250 2.827225 2.435088 1.354937 7 C 1.373937 2.452340 3.753291 4.215858 3.698831 8 C 2.452396 1.374205 2.469437 3.699075 4.216142 9 H 3.474228 2.181986 1.089887 2.136331 3.437076 10 H 3.940149 3.453658 2.137946 1.089531 2.180487 11 H 3.453697 3.940116 3.396515 2.180486 1.089534 12 H 2.181999 3.474232 3.917001 3.437102 2.136361 13 H 2.146188 3.435838 4.616423 4.853556 4.051905 14 H 2.178079 2.816758 4.250050 4.942475 4.611259 15 H 3.435715 2.146064 2.714640 4.051580 4.853481 16 H 2.816880 2.178061 3.447306 4.611122 4.942371 17 S 2.766780 2.765646 3.902253 4.720439 4.721585 18 O 3.249244 3.247393 3.952987 4.526251 4.528328 19 O 3.878662 3.879489 5.127806 6.055161 6.055041 6 7 8 9 10 6 C 0.000000 7 C 2.469229 0.000000 8 C 3.753545 2.826284 0.000000 9 H 3.917004 4.621090 2.684325 0.000000 10 H 3.396531 5.303723 4.600973 2.494535 0.000000 11 H 2.137959 4.600768 5.304051 4.307885 2.463734 12 H 1.089880 2.684214 4.621345 5.006699 4.307911 13 H 2.715080 1.084008 3.887334 5.555842 5.915049 14 H 3.447429 1.085899 2.711815 4.960624 6.025900 15 H 4.616468 3.887391 1.084049 2.485619 4.778801 16 H 4.250082 2.712538 1.085952 3.696721 5.561058 17 S 3.904666 2.369907 2.367104 4.399817 5.687744 18 O 3.957181 3.217579 3.213880 4.445633 5.359546 19 O 5.127295 3.101441 3.103077 5.512515 7.034311 11 12 13 14 15 11 H 0.000000 12 H 2.494578 0.000000 13 H 4.779264 2.486405 0.000000 14 H 5.561212 3.696816 1.796202 0.000000 15 H 5.915060 5.556024 4.931022 3.741811 0.000000 16 H 6.025747 4.960649 3.742425 2.185438 1.796573 17 S 5.689619 4.403912 2.971207 2.480035 2.967549 18 O 5.362946 4.452715 3.608569 3.679399 3.602834 19 O 7.034351 5.511921 3.573775 2.735074 3.576763 16 17 18 19 16 H 0.000000 17 S 2.480018 0.000000 18 O 3.678739 1.423907 0.000000 19 O 2.738720 1.425698 2.567600 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.656440 -0.732082 -0.642797 2 6 0 0.656026 0.727794 -0.646787 3 6 0 1.801139 1.413399 -0.061629 4 6 0 2.852885 0.725508 0.444780 5 6 0 2.853822 -0.722470 0.447755 6 6 0 1.802708 -1.413818 -0.055286 7 6 0 -0.484061 -1.416628 -0.986830 8 6 0 -0.485242 1.409645 -0.994672 9 1 0 1.782520 2.503126 -0.063457 10 1 0 3.719231 1.234812 0.865649 11 1 0 3.721149 -1.228917 0.870059 12 1 0 1.785593 -2.503561 -0.052886 13 1 0 -0.600394 -2.468365 -0.751482 14 1 0 -1.177261 -1.098301 -1.759694 15 1 0 -0.601730 2.462639 -0.764894 16 1 0 -1.176759 1.087124 -1.767379 17 16 0 -1.811200 0.002081 0.370531 18 8 0 -1.424071 0.007904 1.740789 19 8 0 -3.125361 -0.004147 -0.182239 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051214 0.7009008 0.6544603 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6960492757 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic unfrozen transition state PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004235 0.000026 -0.000666 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.400230577958E-02 A.U. after 13 cycles NFock= 12 Conv=0.82D-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 0.000148013 0.000064599 -0.000040285 2 6 0.000029356 -0.000014808 0.000012826 3 6 0.000018105 -0.000020016 0.000039753 4 6 -0.000026092 0.000034180 0.000010696 5 6 -0.000046597 -0.000050321 -0.000019272 6 6 0.000065866 0.000030132 0.000062397 7 6 -0.000171955 -0.000161184 -0.000056784 8 6 0.000011690 0.000171844 -0.000073801 9 1 0.000001532 0.000002925 -0.000022140 10 1 0.000007598 -0.000004217 -0.000009212 11 1 0.000002413 0.000004038 0.000003126 12 1 -0.000005176 -0.000001230 -0.000005623 13 1 0.000019149 -0.000012212 0.000000062 14 1 0.000012687 0.000043935 0.000044267 15 1 -0.000020071 0.000010057 -0.000005796 16 1 0.000001255 -0.000050811 0.000060271 17 16 -0.000053292 -0.000121385 0.000004732 18 8 0.000024212 0.000016229 -0.000008669 19 8 -0.000018693 0.000058244 0.000003452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171955 RMS 0.000055515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180403 RMS 0.000026268 Search for a saddle point. Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 19 20 21 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03578 0.00565 0.00662 0.00694 0.01047 Eigenvalues --- 0.01226 0.01548 0.01728 0.01790 0.02120 Eigenvalues --- 0.02468 0.02682 0.02764 0.02779 0.02986 Eigenvalues --- 0.03538 0.03752 0.04083 0.04429 0.04692 Eigenvalues --- 0.05263 0.05655 0.05988 0.07103 0.10121 Eigenvalues --- 0.10910 0.11078 0.11292 0.11726 0.12336 Eigenvalues --- 0.15097 0.15479 0.16321 0.25592 0.25742 Eigenvalues --- 0.26316 0.26345 0.27016 0.27405 0.27731 Eigenvalues --- 0.28135 0.33619 0.39859 0.44454 0.49368 Eigenvalues --- 0.49662 0.51421 0.53431 0.53618 0.55555 Eigenvalues --- 0.72895 Eigenvectors required to have negative eigenvalues: R18 R15 D20 D23 D10 1 -0.61813 -0.46573 -0.29638 -0.24063 0.20171 D13 A30 D54 A31 D11 1 0.16519 0.15778 -0.13242 0.12262 0.09569 RFO step: Lambda0=1.066026012D-07 Lambda=-1.15507899D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00126858 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75878 0.00004 0.00000 0.00012 0.00012 2.75889 R2 2.75399 0.00003 0.00000 -0.00008 -0.00008 2.75391 R3 2.59637 0.00018 0.00000 0.00070 0.00070 2.59707 R4 2.75391 0.00000 0.00000 -0.00004 -0.00004 2.75388 R5 2.59687 0.00008 0.00000 0.00043 0.00043 2.59730 R6 2.56043 -0.00002 0.00000 -0.00004 -0.00004 2.56039 R7 2.05959 0.00000 0.00000 0.00001 0.00001 2.05959 R8 2.73629 0.00002 0.00000 -0.00004 -0.00004 2.73625 R9 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R10 2.56046 -0.00005 0.00000 -0.00008 -0.00008 2.56038 R11 2.05892 0.00000 0.00000 0.00001 0.00001 2.05893 R12 2.05957 0.00000 0.00000 0.00002 0.00002 2.05960 R13 2.04848 0.00001 0.00000 -0.00005 -0.00005 2.04842 R14 2.05205 -0.00002 0.00000 0.00007 0.00007 2.05212 R15 4.47848 0.00001 0.00000 -0.00395 -0.00395 4.47452 R16 2.04856 0.00001 0.00000 -0.00016 -0.00016 2.04840 R17 2.05215 -0.00003 0.00000 -0.00008 -0.00008 2.05207 R18 4.47318 0.00006 0.00000 0.00104 0.00104 4.47421 R19 2.69079 0.00000 0.00000 0.00006 0.00006 2.69086 R20 2.69418 0.00002 0.00000 0.00009 0.00009 2.69427 A1 2.05908 -0.00001 0.00000 -0.00007 -0.00007 2.05901 A2 2.09130 -0.00001 0.00000 -0.00001 -0.00001 2.09129 A3 2.11856 0.00001 0.00000 -0.00022 -0.00022 2.11834 A4 2.05911 -0.00001 0.00000 -0.00001 -0.00001 2.05911 A5 2.09105 0.00002 0.00000 -0.00001 -0.00001 2.09105 A6 2.11858 -0.00001 0.00000 -0.00004 -0.00004 2.11854 A7 2.11902 0.00001 0.00000 0.00004 0.00004 2.11905 A8 2.04462 -0.00001 0.00000 -0.00012 -0.00012 2.04450 A9 2.11942 0.00000 0.00000 0.00008 0.00008 2.11950 A10 2.10478 0.00000 0.00000 -0.00001 -0.00001 2.10477 A11 2.12267 0.00000 0.00000 0.00006 0.00006 2.12273 A12 2.05572 -0.00001 0.00000 -0.00004 -0.00004 2.05568 A13 2.10479 0.00000 0.00000 0.00000 0.00000 2.10479 A14 2.05572 -0.00001 0.00000 -0.00005 -0.00005 2.05567 A15 2.12266 0.00000 0.00000 0.00005 0.00005 2.12271 A16 2.11900 0.00001 0.00000 0.00008 0.00008 2.11908 A17 2.04459 -0.00001 0.00000 -0.00009 -0.00009 2.04451 A18 2.11946 0.00000 0.00000 0.00001 0.00001 2.11947 A19 2.11545 0.00001 0.00000 0.00002 0.00002 2.11547 A20 2.16768 -0.00003 0.00000 -0.00144 -0.00144 2.16624 A21 1.59397 -0.00002 0.00000 0.00036 0.00036 1.59433 A22 1.95027 0.00002 0.00000 0.00108 0.00108 1.95136 A23 1.97835 0.00002 0.00000 -0.00055 -0.00055 1.97781 A24 1.44514 -0.00002 0.00000 0.00086 0.00086 1.44600 A25 2.11478 0.00001 0.00000 0.00073 0.00073 2.11551 A26 2.16713 -0.00001 0.00000 -0.00076 -0.00076 2.16637 A27 1.59496 -0.00002 0.00000 -0.00063 -0.00063 1.59433 A28 1.95075 0.00001 0.00000 0.00027 0.00027 1.95102 A29 1.97704 0.00002 0.00000 0.00103 0.00103 1.97807 A30 1.44756 -0.00004 0.00000 -0.00132 -0.00132 1.44624 A31 1.27861 0.00005 0.00000 0.00067 0.00067 1.27928 A32 1.98380 -0.00002 0.00000 -0.00080 -0.00080 1.98301 A33 1.86660 0.00002 0.00000 0.00155 0.00155 1.86815 A34 1.98262 -0.00003 0.00000 0.00036 0.00036 1.98298 A35 1.87059 -0.00002 0.00000 -0.00102 -0.00102 1.86957 A36 2.24431 0.00002 0.00000 -0.00029 -0.00029 2.24402 D1 -0.00123 0.00001 0.00000 0.00131 0.00131 0.00008 D2 -2.96361 0.00001 0.00000 0.00160 0.00160 -2.96201 D3 2.96238 -0.00001 0.00000 -0.00059 -0.00059 2.96179 D4 0.00000 0.00000 0.00000 -0.00030 -0.00030 -0.00030 D5 -0.02487 -0.00001 0.00000 -0.00047 -0.00047 -0.02533 D6 3.13395 0.00000 0.00000 -0.00049 -0.00049 3.13346 D7 -2.98555 0.00001 0.00000 0.00145 0.00145 -2.98411 D8 0.17327 0.00001 0.00000 0.00142 0.00142 0.17469 D9 -2.86149 0.00000 0.00000 0.00033 0.00033 -2.86116 D10 0.64177 -0.00002 0.00000 0.00131 0.00131 0.64308 D11 -0.79279 0.00001 0.00000 -0.00008 -0.00008 -0.79287 D12 0.09591 -0.00001 0.00000 -0.00162 -0.00162 0.09429 D13 -2.68402 -0.00004 0.00000 -0.00064 -0.00064 -2.68466 D14 2.16461 0.00000 0.00000 -0.00203 -0.00203 2.16258 D15 0.02651 0.00000 0.00000 -0.00136 -0.00136 0.02515 D16 -3.13192 -0.00001 0.00000 -0.00187 -0.00187 -3.13380 D17 2.98592 -0.00001 0.00000 -0.00165 -0.00165 2.98427 D18 -0.17252 -0.00001 0.00000 -0.00217 -0.00217 -0.17468 D19 2.86157 -0.00001 0.00000 0.00037 0.00037 2.86194 D20 -0.64418 0.00004 0.00000 0.00127 0.00127 -0.64291 D21 0.79402 -0.00003 0.00000 -0.00071 -0.00071 0.79331 D22 -0.09456 -0.00001 0.00000 0.00067 0.00067 -0.09389 D23 2.68288 0.00004 0.00000 0.00156 0.00156 2.68444 D24 -2.16211 -0.00002 0.00000 -0.00041 -0.00041 -2.16252 D25 -0.02631 0.00000 0.00000 0.00050 0.00050 -0.02580 D26 3.12073 -0.00001 0.00000 0.00025 0.00025 3.12098 D27 3.13285 0.00001 0.00000 0.00104 0.00104 3.13389 D28 -0.00329 0.00000 0.00000 0.00078 0.00078 -0.00251 D29 -0.00051 0.00000 0.00000 0.00041 0.00041 -0.00010 D30 -3.13711 0.00000 0.00000 0.00043 0.00043 -3.13667 D31 3.13584 0.00001 0.00000 0.00066 0.00066 3.13650 D32 -0.00075 0.00001 0.00000 0.00068 0.00068 -0.00007 D33 0.02641 0.00000 0.00000 -0.00041 -0.00041 0.02600 D34 -3.13315 0.00000 0.00000 -0.00039 -0.00039 -3.13354 D35 -3.12038 0.00000 0.00000 -0.00044 -0.00044 -3.12081 D36 0.00325 0.00000 0.00000 -0.00041 -0.00041 0.00284 D37 0.87975 -0.00002 0.00000 -0.00014 -0.00014 0.87961 D38 -1.02159 0.00000 0.00000 -0.00090 -0.00090 -1.02249 D39 2.68338 -0.00003 0.00000 -0.00144 -0.00144 2.68194 D40 3.06255 -0.00001 0.00000 -0.00011 -0.00011 3.06244 D41 1.16121 0.00001 0.00000 -0.00087 -0.00087 1.16034 D42 -1.41701 -0.00002 0.00000 -0.00141 -0.00141 -1.41842 D43 -1.28997 0.00001 0.00000 0.00142 0.00142 -1.28855 D44 3.09187 0.00002 0.00000 0.00065 0.00065 3.09252 D45 0.51365 -0.00001 0.00000 0.00012 0.00012 0.51377 D46 -0.87975 0.00000 0.00000 0.00001 0.00001 -0.87975 D47 1.02309 0.00001 0.00000 -0.00069 -0.00069 1.02240 D48 -2.67815 -0.00003 0.00000 -0.00207 -0.00207 -2.68022 D49 -3.06189 -0.00001 0.00000 -0.00083 -0.00083 -3.06271 D50 -1.15904 0.00000 0.00000 -0.00153 -0.00153 -1.16056 D51 1.42290 -0.00004 0.00000 -0.00290 -0.00290 1.42000 D52 1.28915 0.00000 0.00000 -0.00060 -0.00060 1.28854 D53 -3.09119 0.00000 0.00000 -0.00130 -0.00130 -3.09249 D54 -0.50925 -0.00004 0.00000 -0.00268 -0.00268 -0.51192 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.006905 0.001800 NO RMS Displacement 0.001269 0.001200 NO Predicted change in Energy=-5.243647D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755347 -0.704695 -0.481776 2 6 0 0.784724 0.752577 -0.398529 3 6 0 1.980622 1.382252 0.146478 4 6 0 3.049194 0.647468 0.538906 5 6 0 3.020085 -0.797842 0.456349 6 6 0 1.923765 -1.439739 -0.014598 7 6 0 -0.420128 -1.348310 -0.786317 8 6 0 -0.363432 1.473172 -0.625550 9 1 0 1.984956 2.470322 0.209302 10 1 0 3.952240 1.115760 0.929159 11 1 0 3.902748 -1.343359 0.788631 12 1 0 1.884215 -2.527197 -0.075708 13 1 0 -0.541907 -2.410301 -0.606438 14 1 0 -1.156277 -0.971386 -1.490068 15 1 0 -0.442969 2.512009 -0.326426 16 1 0 -1.112356 1.208519 -1.366004 17 16 0 -1.621776 0.004860 0.740615 18 8 0 -1.142290 -0.080948 2.078650 19 8 0 -2.970486 0.056541 0.281198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459943 0.000000 3 C 2.500270 1.457290 0.000000 4 C 2.851643 2.453091 1.354900 0.000000 5 C 2.453119 2.851571 2.435019 1.447959 0.000000 6 C 1.457307 2.500213 2.827156 2.435034 1.354895 7 C 1.374310 2.452708 3.753622 4.216105 3.698960 8 C 2.452640 1.374430 2.469591 3.699157 4.216184 9 H 3.474227 2.181894 1.089890 2.136360 3.437066 10 H 3.940167 3.453667 2.137963 1.089535 2.180443 11 H 3.453688 3.940098 3.396452 2.180438 1.089538 12 H 2.181914 3.474192 3.916944 3.437066 2.136341 13 H 2.146509 3.436128 4.616654 4.853635 4.051830 14 H 2.177632 2.816202 4.249474 4.942004 4.610928 15 H 3.436172 2.146632 2.715471 4.052223 4.853926 16 H 2.816125 2.177798 3.447361 4.611069 4.942016 17 S 2.765579 2.765498 3.902241 4.719279 4.719324 18 O 3.247440 3.247240 3.953078 4.524372 4.524507 19 O 3.878588 3.879188 5.127293 6.054102 6.053726 6 7 8 9 10 6 C 0.000000 7 C 2.469361 0.000000 8 C 3.753609 2.826628 0.000000 9 H 3.916944 4.621432 2.684439 0.000000 10 H 3.396463 5.303970 4.601075 2.494642 0.000000 11 H 2.137953 4.600842 5.304060 4.307866 2.463627 12 H 1.089891 2.684164 4.621385 5.006652 4.307855 13 H 2.715106 1.083979 3.887619 5.556163 5.915109 14 H 3.447176 1.085933 2.711432 4.959895 6.025428 15 H 4.616814 3.887684 1.083966 2.486677 4.779526 16 H 4.249423 2.711567 1.085910 3.696901 5.561161 17 S 3.902317 2.367816 2.367652 4.401058 5.686766 18 O 3.953314 3.214928 3.214748 4.447821 5.357955 19 O 5.126406 3.101213 3.102542 5.512523 7.033203 11 12 13 14 15 11 H 0.000000 12 H 2.494600 0.000000 13 H 4.779074 2.486244 0.000000 14 H 5.560986 3.696694 1.796866 0.000000 15 H 5.915443 5.556279 4.931260 3.741245 0.000000 16 H 6.025430 4.959826 3.741418 2.183875 1.796632 17 S 5.686860 4.401099 2.968783 2.479051 2.968831 18 O 5.358194 4.448047 3.605002 3.678154 3.605116 19 O 7.032678 5.511008 3.573682 2.735941 3.575874 16 17 18 19 16 H 0.000000 17 S 2.479142 0.000000 18 O 3.678214 1.423941 0.000000 19 O 2.737330 1.425747 2.567496 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.655887 -0.730047 -0.645568 2 6 0 0.656101 0.729896 -0.645686 3 6 0 1.801697 1.413439 -0.059109 4 6 0 2.852619 0.723764 0.446525 5 6 0 2.852434 -0.724194 0.446650 6 6 0 1.801305 -1.413717 -0.058748 7 6 0 -0.485544 -1.413364 -0.990447 8 6 0 -0.485283 1.413264 -0.991097 9 1 0 1.784255 2.503189 -0.059717 10 1 0 3.719253 1.231529 0.868671 11 1 0 3.718976 -1.232098 0.868827 12 1 0 1.783492 -2.503463 -0.058839 13 1 0 -0.602260 -2.465569 -0.757524 14 1 0 -1.177844 -1.092032 -1.762922 15 1 0 -0.601746 2.465691 -0.759114 16 1 0 -1.177516 1.091843 -1.763562 17 16 0 -1.810293 0.000522 0.370626 18 8 0 -1.422038 0.000869 1.740613 19 8 0 -3.125115 -0.001079 -0.180731 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0049187 0.7012448 0.6547711 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7168805147 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic unfrozen transition state PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001425 -0.000109 0.000127 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.400192322138E-02 A.U. after 15 cycles NFock= 14 Conv=0.31D-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 0.000038909 0.000060012 0.000089462 2 6 -0.000082459 -0.000017286 -0.000007874 3 6 -0.000030067 0.000008472 -0.000046405 4 6 0.000018224 -0.000005597 0.000012115 5 6 0.000020605 0.000003645 0.000023139 6 6 -0.000013030 -0.000002751 -0.000036896 7 6 -0.000017119 0.000112988 -0.000005045 8 6 0.000090536 -0.000125901 -0.000005611 9 1 -0.000004981 0.000001168 0.000012500 10 1 0.000003594 0.000000956 -0.000006425 11 1 0.000002706 -0.000000304 -0.000002897 12 1 -0.000001134 -0.000002418 0.000001393 13 1 0.000003545 0.000005947 -0.000010573 14 1 -0.000015059 -0.000052330 -0.000011100 15 1 0.000011533 -0.000006455 0.000020858 16 1 -0.000010990 0.000023975 -0.000008559 17 16 -0.000032387 -0.000034723 -0.000019881 18 8 0.000015465 0.000008884 -0.000008322 19 8 0.000002110 0.000021719 0.000010119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125901 RMS 0.000035565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108674 RMS 0.000019456 Search for a saddle point. Step number 28 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 19 20 21 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03555 0.00414 0.00644 0.00680 0.01104 Eigenvalues --- 0.01204 0.01449 0.01721 0.01828 0.02064 Eigenvalues --- 0.02414 0.02705 0.02770 0.02807 0.02984 Eigenvalues --- 0.03652 0.03769 0.04010 0.04485 0.04667 Eigenvalues --- 0.05275 0.05653 0.05995 0.07125 0.10114 Eigenvalues --- 0.10910 0.11079 0.11292 0.11733 0.12363 Eigenvalues --- 0.15095 0.15482 0.16317 0.25595 0.25746 Eigenvalues --- 0.26318 0.26348 0.27028 0.27421 0.27733 Eigenvalues --- 0.28135 0.33743 0.39909 0.44744 0.49368 Eigenvalues --- 0.49701 0.51420 0.53459 0.53643 0.55782 Eigenvalues --- 0.72953 Eigenvectors required to have negative eigenvalues: R18 R15 D20 D23 D10 1 -0.60009 -0.48953 -0.28353 -0.22599 0.21555 D13 A30 D54 A31 D38 1 0.17357 0.14271 -0.14094 0.12098 -0.09440 RFO step: Lambda0=1.097271697D-08 Lambda=-3.97567786D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051326 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75889 -0.00010 0.00000 -0.00016 -0.00016 2.75873 R2 2.75391 0.00000 0.00000 -0.00005 -0.00005 2.75386 R3 2.59707 0.00002 0.00000 0.00011 0.00011 2.59718 R4 2.75388 -0.00002 0.00000 0.00003 0.00003 2.75391 R5 2.59730 -0.00011 0.00000 -0.00043 -0.00043 2.59686 R6 2.56039 0.00002 0.00000 0.00006 0.00006 2.56045 R7 2.05959 0.00000 0.00000 0.00001 0.00001 2.05960 R8 2.73625 0.00000 0.00000 0.00007 0.00007 2.73631 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56038 0.00003 0.00000 0.00006 0.00006 2.56044 R11 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05959 R13 2.04842 -0.00001 0.00000 0.00010 0.00010 2.04852 R14 2.05212 0.00000 0.00000 -0.00008 -0.00008 2.05204 R15 4.47452 -0.00002 0.00000 -0.00069 -0.00069 4.47383 R16 2.04840 0.00000 0.00000 0.00004 0.00004 2.04844 R17 2.05207 0.00001 0.00000 -0.00003 -0.00003 2.05204 R18 4.47421 -0.00002 0.00000 0.00136 0.00136 4.47557 R19 2.69086 0.00000 0.00000 -0.00001 -0.00001 2.69085 R20 2.69427 0.00000 0.00000 -0.00006 -0.00006 2.69422 A1 2.05901 0.00002 0.00000 0.00017 0.00017 2.05919 A2 2.09129 -0.00003 0.00000 -0.00048 -0.00048 2.09081 A3 2.11834 0.00002 0.00000 0.00038 0.00038 2.11872 A4 2.05911 0.00001 0.00000 -0.00007 -0.00007 2.05904 A5 2.09105 0.00001 0.00000 0.00000 0.00000 2.09105 A6 2.11854 -0.00002 0.00000 0.00007 0.00007 2.11862 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11905 A8 2.04450 0.00000 0.00000 0.00002 0.00002 2.04452 A9 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A10 2.10477 -0.00001 0.00000 0.00002 0.00002 2.10478 A11 2.12273 0.00001 0.00000 -0.00001 -0.00001 2.12271 A12 2.05568 0.00001 0.00000 0.00000 0.00000 2.05568 A13 2.10479 -0.00002 0.00000 -0.00003 -0.00003 2.10476 A14 2.05567 0.00001 0.00000 0.00002 0.00002 2.05569 A15 2.12271 0.00001 0.00000 0.00001 0.00001 2.12272 A16 2.11908 0.00000 0.00000 -0.00008 -0.00008 2.11900 A17 2.04451 0.00000 0.00000 0.00004 0.00004 2.04455 A18 2.11947 0.00000 0.00000 0.00004 0.00004 2.11951 A19 2.11547 -0.00001 0.00000 -0.00038 -0.00038 2.11508 A20 2.16624 0.00003 0.00000 0.00086 0.00086 2.16710 A21 1.59433 0.00002 0.00000 0.00021 0.00021 1.59454 A22 1.95136 -0.00002 0.00000 -0.00066 -0.00066 1.95069 A23 1.97781 -0.00001 0.00000 -0.00054 -0.00054 1.97727 A24 1.44600 0.00001 0.00000 0.00112 0.00112 1.44712 A25 2.11551 -0.00003 0.00000 -0.00016 -0.00016 2.11535 A26 2.16637 0.00003 0.00000 0.00044 0.00044 2.16681 A27 1.59433 0.00003 0.00000 -0.00014 -0.00014 1.59418 A28 1.95102 0.00000 0.00000 -0.00010 -0.00010 1.95092 A29 1.97807 -0.00002 0.00000 0.00004 0.00004 1.97811 A30 1.44624 0.00000 0.00000 -0.00030 -0.00030 1.44594 A31 1.27928 -0.00004 0.00000 -0.00050 -0.00050 1.27877 A32 1.98301 0.00000 0.00000 -0.00056 -0.00056 1.98245 A33 1.86815 0.00003 0.00000 0.00115 0.00114 1.86929 A34 1.98298 -0.00001 0.00000 -0.00036 -0.00036 1.98262 A35 1.86957 0.00001 0.00000 0.00000 0.00000 1.86957 A36 2.24402 0.00000 0.00000 0.00006 0.00006 2.24408 D1 0.00008 0.00000 0.00000 -0.00020 -0.00020 -0.00012 D2 -2.96201 -0.00001 0.00000 -0.00024 -0.00024 -2.96224 D3 2.96179 0.00001 0.00000 0.00031 0.00031 2.96209 D4 -0.00030 0.00001 0.00000 0.00027 0.00027 -0.00003 D5 -0.02533 0.00001 0.00000 0.00036 0.00036 -0.02497 D6 3.13346 0.00000 0.00000 0.00031 0.00031 3.13376 D7 -2.98411 -0.00001 0.00000 -0.00006 -0.00006 -2.98417 D8 0.17469 -0.00001 0.00000 -0.00012 -0.00012 0.17457 D9 -2.86116 -0.00002 0.00000 -0.00020 -0.00020 -2.86136 D10 0.64308 0.00001 0.00000 0.00059 0.00059 0.64367 D11 -0.79287 -0.00002 0.00000 -0.00085 -0.00085 -0.79372 D12 0.09429 0.00000 0.00000 0.00030 0.00030 0.09459 D13 -2.68466 0.00002 0.00000 0.00109 0.00109 -2.68357 D14 2.16258 0.00000 0.00000 -0.00035 -0.00035 2.16223 D15 0.02515 0.00000 0.00000 -0.00005 -0.00005 0.02510 D16 -3.13380 0.00000 0.00000 0.00005 0.00005 -3.13375 D17 2.98427 0.00001 0.00000 -0.00002 -0.00002 2.98424 D18 -0.17468 0.00001 0.00000 0.00007 0.00007 -0.17461 D19 2.86194 0.00000 0.00000 -0.00007 -0.00007 2.86187 D20 -0.64291 -0.00001 0.00000 0.00053 0.00053 -0.64239 D21 0.79331 0.00001 0.00000 0.00004 0.00004 0.79335 D22 -0.09389 -0.00001 0.00000 -0.00009 -0.00009 -0.09398 D23 2.68444 -0.00002 0.00000 0.00050 0.00050 2.68494 D24 -2.16252 0.00000 0.00000 0.00002 0.00002 -2.16250 D25 -0.02580 0.00000 0.00000 0.00017 0.00017 -0.02563 D26 3.12098 0.00000 0.00000 0.00002 0.00002 3.12100 D27 3.13389 0.00000 0.00000 0.00006 0.00006 3.13396 D28 -0.00251 -0.00001 0.00000 -0.00009 -0.00009 -0.00260 D29 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00012 D30 -3.13667 0.00000 0.00000 -0.00035 -0.00035 -3.13702 D31 3.13650 0.00000 0.00000 0.00013 0.00013 3.13663 D32 -0.00007 0.00000 0.00000 -0.00021 -0.00021 -0.00028 D33 0.02600 0.00000 0.00000 -0.00026 -0.00026 0.02574 D34 -3.13354 0.00000 0.00000 -0.00020 -0.00020 -3.13374 D35 -3.12081 0.00000 0.00000 0.00009 0.00009 -3.12072 D36 0.00284 0.00000 0.00000 0.00015 0.00015 0.00299 D37 0.87961 0.00000 0.00000 0.00054 0.00054 0.88016 D38 -1.02249 0.00002 0.00000 0.00103 0.00103 -1.02147 D39 2.68194 0.00000 0.00000 0.00015 0.00015 2.68209 D40 3.06244 -0.00001 0.00000 0.00004 0.00004 3.06249 D41 1.16034 0.00002 0.00000 0.00053 0.00053 1.16086 D42 -1.41842 -0.00001 0.00000 -0.00035 -0.00035 -1.41877 D43 -1.28855 -0.00003 0.00000 -0.00024 -0.00024 -1.28879 D44 3.09252 0.00000 0.00000 0.00025 0.00025 3.09277 D45 0.51377 -0.00003 0.00000 -0.00063 -0.00063 0.51314 D46 -0.87975 -0.00001 0.00000 -0.00040 -0.00040 -0.88014 D47 1.02240 -0.00002 0.00000 -0.00114 -0.00114 1.02126 D48 -2.68022 -0.00002 0.00000 -0.00150 -0.00150 -2.68172 D49 -3.06271 0.00001 0.00000 -0.00015 -0.00015 -3.06287 D50 -1.16056 0.00000 0.00000 -0.00090 -0.00089 -1.16146 D51 1.42000 0.00000 0.00000 -0.00126 -0.00126 1.41875 D52 1.28854 0.00002 0.00000 0.00008 0.00008 1.28862 D53 -3.09249 0.00000 0.00000 -0.00066 -0.00066 -3.09315 D54 -0.51192 0.00000 0.00000 -0.00102 -0.00102 -0.51295 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002591 0.001800 NO RMS Displacement 0.000513 0.001200 YES Predicted change in Energy=-1.933086D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755396 -0.704628 -0.481619 2 6 0 0.784719 0.752578 -0.398674 3 6 0 1.980576 1.382320 0.146390 4 6 0 3.049066 0.647543 0.539161 5 6 0 3.019985 -0.797810 0.456732 6 6 0 1.923736 -1.439737 -0.014432 7 6 0 -0.420298 -1.347764 -0.786601 8 6 0 -0.363226 1.472973 -0.626010 9 1 0 1.984937 2.470401 0.209066 10 1 0 3.952066 1.115879 0.929467 11 1 0 3.902681 -1.343292 0.788969 12 1 0 1.884209 -2.527189 -0.075648 13 1 0 -0.542193 -2.409785 -0.606673 14 1 0 -1.156243 -0.971599 -1.490908 15 1 0 -0.442711 2.511866 -0.326992 16 1 0 -1.112485 1.208266 -1.366083 17 16 0 -1.621854 0.004334 0.740789 18 8 0 -1.141195 -0.081915 2.078369 19 8 0 -2.970892 0.057264 0.282569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459859 0.000000 3 C 2.500163 1.457308 0.000000 4 C 2.851540 2.453128 1.354931 0.000000 5 C 2.453069 2.851638 2.435088 1.447994 0.000000 6 C 1.457280 2.500249 2.827207 2.435071 1.354927 7 C 1.374370 2.452343 3.753402 4.216086 3.699171 8 C 2.452368 1.374201 2.469459 3.699013 4.216029 9 H 3.474136 2.181923 1.089893 2.136386 3.437131 10 H 3.940064 3.453698 2.137983 1.089534 2.180472 11 H 3.453648 3.940159 3.396521 2.180479 1.089534 12 H 2.181917 3.474204 3.916995 3.437122 2.136391 13 H 2.146378 3.435768 4.616442 4.853590 4.051963 14 H 2.178142 2.816575 4.249861 4.942411 4.611332 15 H 3.435870 2.146350 2.715196 4.051966 4.853704 16 H 2.816100 2.177823 3.447448 4.611168 4.942095 17 S 2.765542 2.765834 3.902520 4.719308 4.719194 18 O 3.246285 3.246732 3.952465 4.523225 4.523011 19 O 3.879392 3.879712 5.127510 6.054268 6.054096 6 7 8 9 10 6 C 0.000000 7 C 2.469655 0.000000 8 C 3.753412 2.825880 0.000000 9 H 3.916998 4.621135 2.684415 0.000000 10 H 3.396504 5.303960 4.600953 2.494655 0.000000 11 H 2.137985 4.601150 5.303911 4.307933 2.463676 12 H 1.089891 2.684632 4.621164 5.006707 4.307927 13 H 2.715244 1.084031 3.886928 5.555901 5.915099 14 H 3.447521 1.085893 2.711615 4.960271 6.025828 15 H 4.616593 3.886964 1.083988 2.486474 4.779282 16 H 4.249414 2.710759 1.085894 3.697039 5.561273 17 S 3.902166 2.367451 2.368372 4.401495 5.686802 18 O 3.951872 3.214050 3.215054 4.447619 5.356864 19 O 5.127045 3.102057 3.103170 5.512610 7.033241 11 12 13 14 15 11 H 0.000000 12 H 2.494675 0.000000 13 H 4.779344 2.486604 0.000000 14 H 5.561358 3.696913 1.796471 0.000000 15 H 5.915238 5.556061 4.930595 3.741438 0.000000 16 H 6.025495 4.959740 3.740619 2.183875 1.796575 17 S 5.686730 4.400870 2.968045 2.479861 2.969554 18 O 5.356707 4.446597 3.603781 3.678519 3.605737 19 O 7.033064 5.511780 3.574305 2.738016 3.576078 16 17 18 19 16 H 0.000000 17 S 2.479480 0.000000 18 O 3.678266 1.423935 0.000000 19 O 2.737980 1.425717 2.567500 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.655870 -0.729509 -0.646009 2 6 0 0.656139 0.730349 -0.645452 3 6 0 1.801720 1.413501 -0.058345 4 6 0 2.852487 0.723450 0.447181 5 6 0 2.852233 -0.724544 0.446469 6 6 0 1.801159 -1.413706 -0.059619 7 6 0 -0.485791 -1.412077 -0.991849 8 6 0 -0.484963 1.413803 -0.990714 9 1 0 1.784379 2.503256 -0.058370 10 1 0 3.719091 1.230927 0.869731 11 1 0 3.718772 -1.232749 0.868277 12 1 0 1.783311 -2.503450 -0.060544 13 1 0 -0.602693 -2.464461 -0.759591 14 1 0 -1.177804 -1.090972 -1.764619 15 1 0 -0.601308 2.466134 -0.758134 16 1 0 -1.177559 1.092902 -1.763047 17 16 0 -1.810403 -0.000067 0.370669 18 8 0 -1.420965 -0.001103 1.740315 19 8 0 -3.125643 0.000088 -0.179614 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0049990 0.7012422 0.6548068 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7189828085 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic unfrozen transition state PM6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000379 -0.000035 0.000023 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.400183416673E-02 A.U. after 12 cycles NFock= 11 Conv=0.98D-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 -0.000062437 0.000005845 -0.000019564 2 6 0.000077447 -0.000054652 0.000035072 3 6 0.000023111 -0.000005541 -0.000012568 4 6 -0.000016670 -0.000001093 -0.000005824 5 6 -0.000004440 0.000009853 -0.000011963 6 6 -0.000010750 0.000008851 -0.000001836 7 6 0.000054630 -0.000053551 0.000033375 8 6 -0.000066142 0.000043572 -0.000017025 9 1 -0.000002976 -0.000002412 0.000010021 10 1 0.000000684 -0.000000924 -0.000004070 11 1 -0.000002163 0.000001189 0.000004077 12 1 -0.000002013 0.000001537 0.000003656 13 1 0.000007811 0.000001160 -0.000004582 14 1 0.000007013 0.000028558 0.000020078 15 1 -0.000000209 0.000001918 0.000009471 16 1 -0.000004018 0.000011867 -0.000002875 17 16 -0.000004913 -0.000000334 -0.000037165 18 8 0.000007184 0.000000464 0.000004002 19 8 -0.000001150 0.000003694 -0.000002279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077447 RMS 0.000024000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077601 RMS 0.000012407 Search for a saddle point. Step number 29 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 19 20 21 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03492 0.00207 0.00637 0.00678 0.01150 Eigenvalues --- 0.01246 0.01380 0.01712 0.01827 0.02088 Eigenvalues --- 0.02372 0.02708 0.02771 0.02789 0.02985 Eigenvalues --- 0.03598 0.03670 0.04130 0.04558 0.04853 Eigenvalues --- 0.05200 0.05647 0.06010 0.07140 0.10115 Eigenvalues --- 0.10910 0.11111 0.11291 0.11825 0.12422 Eigenvalues --- 0.15095 0.15485 0.16320 0.25601 0.25749 Eigenvalues --- 0.26320 0.26351 0.27039 0.27432 0.27735 Eigenvalues --- 0.28135 0.33843 0.39955 0.45042 0.49370 Eigenvalues --- 0.49741 0.51419 0.53480 0.53667 0.56090 Eigenvalues --- 0.72996 Eigenvectors required to have negative eigenvalues: R18 R15 D20 D10 D23 1 -0.58597 -0.50488 -0.27482 0.22343 -0.21617 D13 D54 A30 A31 D51 1 0.18343 -0.15295 0.13369 0.12034 -0.09867 RFO step: Lambda0=3.452092126D-09 Lambda=-1.38664021D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039087 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75873 0.00000 0.00000 0.00000 0.00000 2.75874 R2 2.75386 -0.00002 0.00000 0.00004 0.00004 2.75390 R3 2.59718 -0.00005 0.00000 -0.00012 -0.00012 2.59706 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75392 R5 2.59686 0.00008 0.00000 0.00015 0.00015 2.59701 R6 2.56045 -0.00002 0.00000 -0.00004 -0.00004 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73631 -0.00001 0.00000 -0.00001 -0.00001 2.73630 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56044 -0.00001 0.00000 -0.00003 -0.00003 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04852 0.00000 0.00000 -0.00004 -0.00004 2.04848 R14 2.05204 -0.00001 0.00000 0.00001 0.00001 2.05205 R15 4.47383 -0.00001 0.00000 0.00069 0.00069 4.47453 R16 2.04844 0.00000 0.00000 0.00002 0.00002 2.04846 R17 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R18 4.47557 -0.00001 0.00000 -0.00042 -0.00042 4.47516 R19 2.69085 0.00001 0.00000 0.00000 0.00000 2.69084 R20 2.69422 0.00000 0.00000 0.00001 0.00001 2.69422 A1 2.05919 -0.00001 0.00000 -0.00007 -0.00007 2.05911 A2 2.09081 0.00003 0.00000 0.00027 0.00027 2.09108 A3 2.11872 -0.00002 0.00000 -0.00018 -0.00018 2.11855 A4 2.05904 0.00001 0.00000 0.00004 0.00004 2.05908 A5 2.09105 -0.00001 0.00000 0.00007 0.00007 2.09112 A6 2.11862 0.00001 0.00000 -0.00008 -0.00008 2.11854 A7 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10478 0.00000 0.00000 -0.00001 -0.00001 2.10477 A11 2.12271 0.00000 0.00000 0.00001 0.00001 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A15 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A16 2.11900 0.00000 0.00000 0.00004 0.00004 2.11904 A17 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04453 A18 2.11951 0.00000 0.00000 -0.00002 -0.00002 2.11949 A19 2.11508 0.00000 0.00000 0.00014 0.00014 2.11523 A20 2.16710 -0.00002 0.00000 -0.00024 -0.00024 2.16686 A21 1.59454 0.00000 0.00000 -0.00009 -0.00009 1.59445 A22 1.95069 0.00001 0.00000 0.00021 0.00021 1.95090 A23 1.97727 0.00001 0.00000 0.00036 0.00036 1.97763 A24 1.44712 -0.00002 0.00000 -0.00069 -0.00069 1.44643 A25 2.11535 0.00001 0.00000 -0.00009 -0.00009 2.11526 A26 2.16681 0.00000 0.00000 0.00004 0.00004 2.16685 A27 1.59418 -0.00002 0.00000 0.00015 0.00015 1.59434 A28 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95091 A29 1.97811 0.00001 0.00000 -0.00008 -0.00008 1.97804 A30 1.44594 0.00000 0.00000 0.00010 0.00010 1.44605 A31 1.27877 0.00002 0.00000 0.00017 0.00017 1.27895 A32 1.98245 -0.00002 0.00000 0.00023 0.00023 1.98268 A33 1.86929 0.00001 0.00000 -0.00032 -0.00032 1.86897 A34 1.98262 -0.00001 0.00000 -0.00019 -0.00019 1.98242 A35 1.86957 0.00000 0.00000 0.00006 0.00006 1.86963 A36 2.24408 0.00001 0.00000 0.00008 0.00008 2.24416 D1 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D2 -2.96224 0.00000 0.00000 -0.00005 -0.00005 -2.96229 D3 2.96209 0.00000 0.00000 0.00023 0.00023 2.96232 D4 -0.00003 -0.00001 0.00000 0.00006 0.00006 0.00003 D5 -0.02497 0.00000 0.00000 -0.00024 -0.00024 -0.02522 D6 3.13376 0.00000 0.00000 -0.00022 -0.00022 3.13355 D7 -2.98417 -0.00001 0.00000 -0.00040 -0.00040 -2.98457 D8 0.17457 0.00000 0.00000 -0.00038 -0.00038 0.17419 D9 -2.86136 0.00000 0.00000 -0.00010 -0.00010 -2.86146 D10 0.64367 -0.00001 0.00000 -0.00055 -0.00055 0.64312 D11 -0.79372 0.00002 0.00000 0.00033 0.00033 -0.79338 D12 0.09459 0.00000 0.00000 0.00003 0.00003 0.09462 D13 -2.68357 -0.00001 0.00000 -0.00042 -0.00042 -2.68399 D14 2.16223 0.00001 0.00000 0.00046 0.00046 2.16269 D15 0.02510 0.00000 0.00000 0.00009 0.00009 0.02519 D16 -3.13375 0.00000 0.00000 0.00019 0.00019 -3.13356 D17 2.98424 0.00000 0.00000 0.00028 0.00028 2.98452 D18 -0.17461 0.00001 0.00000 0.00037 0.00037 -0.17424 D19 2.86187 -0.00001 0.00000 -0.00017 -0.00017 2.86171 D20 -0.64239 0.00000 0.00000 -0.00037 -0.00037 -0.64276 D21 0.79335 -0.00001 0.00000 -0.00015 -0.00015 0.79320 D22 -0.09398 -0.00001 0.00000 -0.00035 -0.00035 -0.09433 D23 2.68494 -0.00001 0.00000 -0.00056 -0.00056 2.68439 D24 -2.16250 -0.00001 0.00000 -0.00033 -0.00033 -2.16283 D25 -0.02563 0.00000 0.00000 -0.00019 -0.00019 -0.02582 D26 3.12100 0.00000 0.00000 -0.00016 -0.00016 3.12083 D27 3.13396 0.00000 0.00000 -0.00028 -0.00028 3.13368 D28 -0.00260 0.00000 0.00000 -0.00026 -0.00026 -0.00286 D29 -0.00012 0.00000 0.00000 0.00006 0.00006 -0.00006 D30 -3.13702 0.00000 0.00000 0.00018 0.00018 -3.13684 D31 3.13663 0.00000 0.00000 0.00004 0.00004 3.13667 D32 -0.00028 0.00000 0.00000 0.00016 0.00016 -0.00012 D33 0.02574 0.00000 0.00000 0.00016 0.00016 0.02590 D34 -3.13374 0.00000 0.00000 0.00013 0.00013 -3.13360 D35 -3.12072 0.00000 0.00000 0.00003 0.00003 -3.12069 D36 0.00299 0.00000 0.00000 0.00001 0.00001 0.00300 D37 0.88016 -0.00001 0.00000 -0.00033 -0.00033 0.87983 D38 -1.02147 -0.00001 0.00000 -0.00014 -0.00014 -1.02160 D39 2.68209 -0.00001 0.00000 -0.00014 -0.00014 2.68195 D40 3.06249 0.00000 0.00000 -0.00009 -0.00009 3.06239 D41 1.16086 0.00000 0.00000 0.00010 0.00010 1.16096 D42 -1.41877 0.00000 0.00000 0.00009 0.00009 -1.41868 D43 -1.28879 0.00001 0.00000 -0.00014 -0.00014 -1.28893 D44 3.09277 0.00001 0.00000 0.00005 0.00005 3.09282 D45 0.51314 0.00001 0.00000 0.00005 0.00005 0.51319 D46 -0.88014 0.00002 0.00000 0.00033 0.00033 -0.87982 D47 1.02126 0.00001 0.00000 0.00068 0.00068 1.02194 D48 -2.68172 0.00000 0.00000 0.00065 0.00065 -2.68107 D49 -3.06287 0.00001 0.00000 0.00038 0.00038 -3.06249 D50 -1.16146 0.00000 0.00000 0.00073 0.00073 -1.16073 D51 1.41875 0.00000 0.00000 0.00070 0.00070 1.41944 D52 1.28862 0.00002 0.00000 0.00034 0.00034 1.28897 D53 -3.09315 0.00000 0.00000 0.00070 0.00070 -3.09246 D54 -0.51295 0.00000 0.00000 0.00066 0.00066 -0.51228 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001692 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-6.760693D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3744 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3742 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.084 -DE/DX = 0.0 ! ! R14 R(7,14) 1.0859 -DE/DX = 0.0 ! ! R15 R(7,17) 2.3675 -DE/DX = 0.0 ! ! R16 R(8,15) 1.084 -DE/DX = 0.0 ! ! R17 R(8,16) 1.0859 -DE/DX = 0.0 ! ! R18 R(8,17) 2.3684 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4239 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9826 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7944 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3939 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9743 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8081 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3878 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4125 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1422 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4377 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5952 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6225 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5941 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7823 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.623 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4098 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.144 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4387 -DE/DX = 0.0 ! ! A19 A(1,7,13) 121.1853 -DE/DX = 0.0 ! ! A20 A(1,7,14) 124.1656 -DE/DX = 0.0 ! ! A21 A(1,7,17) 91.3605 -DE/DX = 0.0 ! ! A22 A(13,7,14) 111.7664 -DE/DX = 0.0 ! ! A23 A(13,7,17) 113.289 -DE/DX = 0.0 ! ! A24 A(14,7,17) 82.9138 -DE/DX = 0.0 ! ! A25 A(2,8,15) 121.2008 -DE/DX = 0.0 ! ! A26 A(2,8,16) 124.1489 -DE/DX = 0.0 ! ! A27 A(2,8,17) 91.3401 -DE/DX = 0.0 ! ! A28 A(15,8,16) 111.7794 -DE/DX = 0.0 ! ! A29 A(15,8,17) 113.3374 -DE/DX = 0.0 ! ! A30 A(16,8,17) 82.8464 -DE/DX = 0.0 ! ! A31 A(7,17,8) 73.2683 -DE/DX = 0.0 ! ! A32 A(7,17,18) 113.5858 -DE/DX = 0.0 ! ! A33 A(7,17,19) 107.1027 -DE/DX = 0.0 ! ! A34 A(8,17,18) 113.5955 -DE/DX = 0.0 ! ! A35 A(8,17,19) 107.1185 -DE/DX = 0.0 ! ! A36 A(18,17,19) 128.5762 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0068 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7241 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7155 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0017 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4309 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5515 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -170.9803 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 10.0021 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -163.9438 -DE/DX = 0.0 ! ! D10 D(2,1,7,14) 36.8796 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) -45.4766 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 5.4195 -DE/DX = 0.0 ! ! D13 D(6,1,7,14) -153.7571 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) 123.8868 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4381 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5507 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 170.9845 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -10.0043 -DE/DX = 0.0 ! ! D19 D(1,2,8,15) 163.9732 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) -36.8062 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) 45.4556 -DE/DX = 0.0 ! ! D22 D(3,2,8,15) -5.3847 -DE/DX = 0.0 ! ! D23 D(3,2,8,16) 153.836 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -123.9023 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4687 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8198 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5626 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1489 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0066 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7382 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7157 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0159 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4748 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5498 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8041 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.1713 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) 50.4293 -DE/DX = 0.0 ! ! D38 D(1,7,17,18) -58.5256 -DE/DX = 0.0 ! ! D39 D(1,7,17,19) 153.6725 -DE/DX = 0.0 ! ! D40 D(13,7,17,8) 175.4675 -DE/DX = 0.0 ! ! D41 D(13,7,17,18) 66.5125 -DE/DX = 0.0 ! ! D42 D(13,7,17,19) -81.2893 -DE/DX = 0.0 ! ! D43 D(14,7,17,8) -73.8423 -DE/DX = 0.0 ! ! D44 D(14,7,17,18) 177.2028 -DE/DX = 0.0 ! ! D45 D(14,7,17,19) 29.4009 -DE/DX = 0.0 ! ! D46 D(2,8,17,7) -50.4285 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) 58.5141 -DE/DX = 0.0 ! ! D48 D(2,8,17,19) -153.651 -DE/DX = 0.0 ! ! D49 D(15,8,17,7) -175.4893 -DE/DX = 0.0 ! ! D50 D(15,8,17,18) -66.5467 -DE/DX = 0.0 ! ! D51 D(15,8,17,19) 81.2882 -DE/DX = 0.0 ! ! D52 D(16,8,17,7) 73.8328 -DE/DX = 0.0 ! ! D53 D(16,8,17,18) -177.2246 -DE/DX = 0.0 ! ! D54 D(16,8,17,19) -29.3897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755396 -0.704628 -0.481619 2 6 0 0.784719 0.752578 -0.398674 3 6 0 1.980576 1.382320 0.146390 4 6 0 3.049066 0.647543 0.539161 5 6 0 3.019985 -0.797810 0.456732 6 6 0 1.923736 -1.439737 -0.014432 7 6 0 -0.420298 -1.347764 -0.786601 8 6 0 -0.363226 1.472973 -0.626010 9 1 0 1.984937 2.470401 0.209066 10 1 0 3.952066 1.115879 0.929467 11 1 0 3.902681 -1.343292 0.788969 12 1 0 1.884209 -2.527189 -0.075648 13 1 0 -0.542193 -2.409785 -0.606673 14 1 0 -1.156243 -0.971599 -1.490908 15 1 0 -0.442711 2.511866 -0.326992 16 1 0 -1.112485 1.208266 -1.366083 17 16 0 -1.621854 0.004334 0.740789 18 8 0 -1.141195 -0.081915 2.078369 19 8 0 -2.970892 0.057264 0.282569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459859 0.000000 3 C 2.500163 1.457308 0.000000 4 C 2.851540 2.453128 1.354931 0.000000 5 C 2.453069 2.851638 2.435088 1.447994 0.000000 6 C 1.457280 2.500249 2.827207 2.435071 1.354927 7 C 1.374370 2.452343 3.753402 4.216086 3.699171 8 C 2.452368 1.374201 2.469459 3.699013 4.216029 9 H 3.474136 2.181923 1.089893 2.136386 3.437131 10 H 3.940064 3.453698 2.137983 1.089534 2.180472 11 H 3.453648 3.940159 3.396521 2.180479 1.089534 12 H 2.181917 3.474204 3.916995 3.437122 2.136391 13 H 2.146378 3.435768 4.616442 4.853590 4.051963 14 H 2.178142 2.816575 4.249861 4.942411 4.611332 15 H 3.435870 2.146350 2.715196 4.051966 4.853704 16 H 2.816100 2.177823 3.447448 4.611168 4.942095 17 S 2.765542 2.765834 3.902520 4.719308 4.719194 18 O 3.246285 3.246732 3.952465 4.523225 4.523011 19 O 3.879392 3.879712 5.127510 6.054268 6.054096 6 7 8 9 10 6 C 0.000000 7 C 2.469655 0.000000 8 C 3.753412 2.825880 0.000000 9 H 3.916998 4.621135 2.684415 0.000000 10 H 3.396504 5.303960 4.600953 2.494655 0.000000 11 H 2.137985 4.601150 5.303911 4.307933 2.463676 12 H 1.089891 2.684632 4.621164 5.006707 4.307927 13 H 2.715244 1.084031 3.886928 5.555901 5.915099 14 H 3.447521 1.085893 2.711615 4.960271 6.025828 15 H 4.616593 3.886964 1.083988 2.486474 4.779282 16 H 4.249414 2.710759 1.085894 3.697039 5.561273 17 S 3.902166 2.367451 2.368372 4.401495 5.686802 18 O 3.951872 3.214050 3.215054 4.447619 5.356864 19 O 5.127045 3.102057 3.103170 5.512610 7.033241 11 12 13 14 15 11 H 0.000000 12 H 2.494675 0.000000 13 H 4.779344 2.486604 0.000000 14 H 5.561358 3.696913 1.796471 0.000000 15 H 5.915238 5.556061 4.930595 3.741438 0.000000 16 H 6.025495 4.959740 3.740619 2.183875 1.796575 17 S 5.686730 4.400870 2.968045 2.479861 2.969554 18 O 5.356707 4.446597 3.603781 3.678519 3.605737 19 O 7.033064 5.511780 3.574305 2.738016 3.576078 16 17 18 19 16 H 0.000000 17 S 2.479480 0.000000 18 O 3.678266 1.423935 0.000000 19 O 2.737980 1.425717 2.567500 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.655870 -0.729509 -0.646009 2 6 0 0.656139 0.730349 -0.645452 3 6 0 1.801720 1.413501 -0.058345 4 6 0 2.852487 0.723450 0.447181 5 6 0 2.852233 -0.724544 0.446469 6 6 0 1.801159 -1.413706 -0.059619 7 6 0 -0.485791 -1.412077 -0.991849 8 6 0 -0.484963 1.413803 -0.990714 9 1 0 1.784379 2.503256 -0.058370 10 1 0 3.719091 1.230927 0.869731 11 1 0 3.718772 -1.232749 0.868277 12 1 0 1.783311 -2.503450 -0.060544 13 1 0 -0.602693 -2.464461 -0.759591 14 1 0 -1.177804 -1.090972 -1.764619 15 1 0 -0.601308 2.466134 -0.758134 16 1 0 -1.177559 1.092902 -1.763047 17 16 0 -1.810403 -0.000067 0.370669 18 8 0 -1.420965 -0.001103 1.740315 19 8 0 -3.125643 0.000088 -0.179614 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0049990 0.7012422 0.6548068 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17910 -1.10952 -1.09178 -1.03168 -0.99731 Alpha occ. eigenvalues -- -0.91013 -0.85898 -0.78217 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61988 -0.60119 -0.55498 -0.55254 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52190 -0.51224 Alpha occ. eigenvalues -- -0.48190 -0.46679 -0.44361 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39889 -0.32948 -0.32939 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04676 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13408 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16993 0.17581 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29293 Alpha virt. eigenvalues -- 0.30122 0.30210 0.33741 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09178 -1.03168 -0.99731 1 1 C 1S 0.06070 0.41302 -0.05964 -0.24997 -0.30088 2 1PX -0.02544 0.02941 -0.00347 0.18558 -0.00015 3 1PY 0.01004 0.06037 -0.00584 -0.02727 0.20434 4 1PZ 0.00351 0.03339 0.00416 0.06586 -0.01890 5 2 C 1S 0.06068 0.41310 -0.05968 -0.25031 0.30056 6 1PX -0.02543 0.02936 -0.00345 0.18561 0.00039 7 1PY -0.01005 -0.06036 0.00581 0.02691 0.20440 8 1PZ 0.00350 0.03334 0.00416 0.06588 0.01912 9 3 C 1S 0.01807 0.32670 -0.04907 0.17457 0.38243 10 1PX -0.00965 -0.01734 -0.00022 0.15215 -0.03724 11 1PY -0.00713 -0.11648 0.01666 -0.06363 -0.00332 12 1PZ -0.00277 -0.00820 0.00172 0.06946 -0.01751 13 4 C 1S 0.00848 0.29609 -0.04787 0.38775 0.17299 14 1PX -0.00570 -0.09894 0.01418 -0.03796 -0.07629 15 1PY -0.00161 -0.04471 0.00723 -0.06446 0.11993 16 1PZ -0.00227 -0.04790 0.00740 -0.01987 -0.03666 17 5 C 1S 0.00848 0.29609 -0.04787 0.38787 -0.17267 18 1PX -0.00570 -0.09892 0.01417 -0.03800 0.07634 19 1PY 0.00162 0.04480 -0.00725 0.06441 0.11992 20 1PZ -0.00227 -0.04784 0.00739 -0.01984 0.03677 21 6 C 1S 0.01807 0.32666 -0.04904 0.17490 -0.38234 22 1PX -0.00966 -0.01727 -0.00023 0.15212 0.03740 23 1PY 0.00714 0.11650 -0.01666 0.06351 -0.00333 24 1PZ -0.00276 -0.00808 0.00170 0.06948 0.01757 25 7 C 1S 0.06754 0.19937 -0.05044 -0.31622 -0.30282 26 1PX -0.00850 0.08855 0.00022 -0.05473 -0.09980 27 1PY 0.02723 0.06515 -0.01344 -0.07963 0.00188 28 1PZ 0.01853 0.02937 0.00667 -0.00869 -0.03428 29 8 C 1S 0.06746 0.19948 -0.05046 -0.31655 0.30250 30 1PX -0.00848 0.08854 0.00019 -0.05479 0.09976 31 1PY -0.02724 -0.06525 0.01344 0.07970 0.00187 32 1PZ 0.01846 0.02933 0.00666 -0.00866 0.03427 33 9 H 1S 0.00608 0.09959 -0.01540 0.04581 0.17476 34 10 H 1S 0.00150 0.08379 -0.01418 0.14410 0.06982 35 11 H 1S 0.00150 0.08379 -0.01418 0.14415 -0.06969 36 12 H 1S 0.00609 0.09957 -0.01539 0.04596 -0.17473 37 13 H 1S 0.02311 0.06507 -0.01687 -0.10621 -0.14081 38 14 H 1S 0.03843 0.06965 -0.03631 -0.14299 -0.09390 39 15 H 1S 0.02306 0.06510 -0.01688 -0.10634 0.14069 40 16 H 1S 0.03842 0.06971 -0.03632 -0.14313 0.09372 41 17 S 1S 0.63388 -0.02779 -0.00745 -0.02252 -0.00003 42 1PX -0.15135 0.12087 0.30248 -0.09621 -0.00009 43 1PY -0.00019 -0.00001 -0.00022 -0.00004 0.04854 44 1PZ 0.14329 0.00136 0.36650 0.07503 0.00012 45 1D 0 0.04148 0.00560 0.07701 0.00421 0.00001 46 1D+1 0.07305 -0.01519 -0.00922 0.01605 0.00002 47 1D-1 -0.00008 0.00000 -0.00008 -0.00001 -0.00367 48 1D+2 0.05207 -0.01261 -0.04378 0.00717 0.00001 49 1D-2 -0.00004 0.00000 -0.00001 -0.00001 0.00448 50 18 O 1S 0.44565 0.02144 0.58784 0.06689 0.00010 51 1PX -0.09704 0.01913 -0.02881 -0.02637 -0.00003 52 1PY 0.00017 0.00000 0.00014 0.00001 0.01148 53 1PZ -0.24610 -0.00879 -0.18222 -0.00623 0.00000 54 19 O 1S 0.42848 -0.15848 -0.57015 0.08781 0.00008 55 1PX 0.22789 -0.04869 -0.17946 0.00868 0.00000 56 1PY -0.00006 0.00001 0.00000 -0.00001 0.01146 57 1PZ 0.12363 -0.03186 -0.04348 0.03045 0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -0.91013 -0.85898 -0.78217 -0.73673 -0.73125 1 1 C 1S 0.13125 -0.19812 0.20641 -0.21137 -0.02924 2 1PX -0.15861 -0.21369 -0.04174 -0.13345 0.03376 3 1PY -0.08658 -0.07058 0.31042 0.12621 0.04732 4 1PZ -0.05869 -0.08263 -0.03352 -0.06259 0.05944 5 2 C 1S -0.13120 -0.19806 0.20637 0.21131 -0.02985 6 1PX 0.15856 -0.21367 -0.04188 0.13368 0.03329 7 1PY -0.08677 0.07078 -0.31041 0.12587 -0.04774 8 1PZ 0.05865 -0.08260 -0.03377 0.06292 0.05917 9 3 C 1S 0.28197 -0.18684 -0.29078 0.12662 0.03938 10 1PX 0.16698 0.14965 -0.01812 -0.26159 0.01123 11 1PY -0.01306 0.01745 -0.19786 0.01180 -0.01232 12 1PZ 0.07699 0.07994 -0.01360 -0.13116 0.01575 13 4 C 1S 0.28033 0.29490 0.10220 -0.24451 -0.03345 14 1PX -0.06401 0.15308 0.10906 -0.06766 -0.05660 15 1PY 0.18574 -0.11625 -0.20265 -0.15079 0.03146 16 1PZ -0.03179 0.07640 0.05053 -0.03400 -0.02276 17 5 C 1S -0.28035 0.29494 0.10217 0.24440 -0.03419 18 1PX 0.06407 0.15312 0.10914 0.06745 -0.05684 19 1PY 0.18568 0.11610 0.20258 -0.15091 -0.03097 20 1PZ 0.03196 0.07650 0.05071 0.03376 -0.02289 21 6 C 1S -0.28196 -0.18683 -0.29078 -0.12654 0.03979 22 1PX -0.16701 0.14968 -0.01807 0.26162 0.01045 23 1PY -0.01290 -0.01759 0.19787 0.01166 0.01226 24 1PZ -0.07700 0.07993 -0.01345 0.13118 0.01537 25 7 C 1S 0.35986 0.28075 -0.16841 0.24323 -0.08876 26 1PX 0.03079 -0.10643 0.06160 -0.20063 -0.06962 27 1PY -0.00321 -0.00999 0.17409 -0.06865 0.05512 28 1PZ 0.00224 -0.04934 0.01193 -0.08755 0.04810 29 8 C 1S -0.35981 0.28073 -0.16837 -0.24357 -0.08789 30 1PX -0.03080 -0.10642 0.06144 0.20044 -0.07021 31 1PY -0.00317 0.01005 -0.17415 -0.06896 -0.05486 32 1PZ -0.00223 -0.04935 0.01177 0.08767 0.04767 33 9 H 1S 0.11674 -0.07306 -0.24978 0.06684 0.00910 34 10 H 1S 0.13795 0.18816 0.05355 -0.19408 -0.03966 35 11 H 1S -0.13796 0.18818 0.05353 0.19395 -0.04026 36 12 H 1S -0.11674 -0.07306 -0.24977 -0.06686 0.00932 37 13 H 1S 0.16447 0.13488 -0.18090 0.15840 -0.06296 38 14 H 1S 0.14830 0.19271 -0.08314 0.20654 -0.02133 39 15 H 1S -0.16444 0.13487 -0.18090 -0.15864 -0.06242 40 16 H 1S -0.14826 0.19272 -0.08303 -0.20666 -0.02054 41 17 S 1S 0.00005 0.09478 -0.00704 0.00080 0.50449 42 1PX 0.00007 0.08002 0.00407 0.00013 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1.05873 31 1PY 1.13168 32 1PZ 1.08881 33 9 H 1S 0.84452 34 10 H 1S 0.84977 35 11 H 1S 0.84978 36 12 H 1S 0.84451 37 13 H 1S 0.83413 38 14 H 1S 0.82428 39 15 H 1S 0.83412 40 16 H 1S 0.82432 41 17 S 1S 1.80169 42 1PX 0.81603 43 1PY 0.75528 44 1PZ 0.80756 45 1D 0 0.10725 46 1D+1 0.20227 47 1D-1 0.05503 48 1D+2 0.06778 49 1D-2 0.04654 50 18 O 1S 1.87481 51 1PX 1.66806 52 1PY 1.63621 53 1PZ 1.46486 54 19 O 1S 1.87419 55 1PX 1.51501 56 1PY 1.64443 57 1PZ 1.63928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948765 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948855 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172143 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125537 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125462 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172199 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 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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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.834127 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824279 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834121 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824318 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659425 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643944 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672907 Mulliken charges: 1 1 C 0.051235 2 C 0.051145 3 C -0.172143 4 C -0.125537 5 C -0.125462 6 C -0.172199 7 C -0.412758 8 C -0.412582 9 H 0.155480 10 H 0.150228 11 H 0.150223 12 H 0.155492 13 H 0.165873 14 H 0.175721 15 H 0.165879 16 H 0.175682 17 S 1.340575 18 O -0.643944 19 O -0.672907 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051235 2 C 0.051145 3 C -0.016664 4 C 0.024691 5 C 0.024761 6 C -0.016707 7 C -0.071164 8 C -0.071021 17 S 1.340575 18 O -0.643944 19 O -0.672907 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2208 Y= 0.0020 Z= -1.9539 Tot= 3.7672 N-N= 3.377189828085D+02 E-N=-6.035369122366D+02 KE=-3.434138645815D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179099 -0.911289 2 O -1.109519 -1.101011 3 O -1.091780 -0.871277 4 O -1.031683 -1.024909 5 O -0.997306 -1.002846 6 O -0.910131 -0.910245 7 O -0.858977 -0.859489 8 O -0.782165 -0.777053 9 O -0.736730 -0.735607 10 O -0.731251 -0.607871 11 O -0.640870 -0.624420 12 O -0.619884 -0.575857 13 O -0.601192 -0.606866 14 O -0.554976 -0.472128 15 O -0.552543 -0.402982 16 O -0.541596 -0.426773 17 O -0.537172 -0.520005 18 O -0.532720 -0.426741 19 O -0.521897 -0.533822 20 O -0.512244 -0.481311 21 O -0.481904 -0.442138 22 O -0.466793 -0.448300 23 O -0.443613 -0.438845 24 O -0.435143 -0.269254 25 O -0.431658 -0.268668 26 O -0.415218 -0.381816 27 O -0.398893 -0.404875 28 O -0.329483 -0.316583 29 O -0.329391 -0.327711 30 V -0.054836 -0.293495 31 V -0.015582 -0.176858 32 V 0.016251 -0.263528 33 V 0.027783 -0.230575 34 V 0.046764 -0.097458 35 V 0.082055 -0.238589 36 V 0.102036 -0.037353 37 V 0.130767 -0.214240 38 V 0.134077 -0.206937 39 V 0.148564 -0.229259 40 V 0.159659 -0.196014 41 V 0.169933 -0.217938 42 V 0.175807 -0.197594 43 V 0.183569 -0.207586 44 V 0.196611 -0.235340 45 V 0.197519 -0.222734 46 V 0.201913 -0.240597 47 V 0.204243 -0.244167 48 V 0.208174 -0.268413 49 V 0.213883 -0.230401 50 V 0.215102 -0.230323 51 V 0.215321 -0.232410 52 V 0.220604 -0.224958 53 V 0.289526 -0.077399 54 V 0.292930 -0.123736 55 V 0.301220 -0.085598 56 V 0.302097 -0.106768 57 V 0.337414 -0.036229 Total kinetic energy from orbitals=-3.434138645815D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RPM6|ZDO|C8H8O2S1|JJR115|23-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Chelotropic unfrozen transition state PM 6 optimisation ex 3 jjr115||0,1|C,0.7553961133,-0.7046277364,-0.481618 5886|C,0.7847190845,0.7525778936,-0.3986743788|C,1.9805764535,1.382320 2294,0.1463900917|C,3.0490664642,0.6475431534,0.5391610702|C,3.0199846 744,-0.7978104477,0.4567321105|C,1.923735542,-1.4397370238,-0.01443153 09|C,-0.4202975474,-1.3477637555,-0.786601198|C,-0.3632259187,1.472972 6549,-0.6260100081|H,1.9849369461,2.4704007827,0.2090656014|H,3.952065 8923,1.1158787787,0.9294671487|H,3.9026806063,-1.343292366,0.788969428 7|H,1.8842089508,-2.5271890682,-0.0756477729|H,-0.5421933152,-2.409785 2001,-0.6066733956|H,-1.1562425258,-0.9715993054,-1.4909083554|H,-0.44 27110662,2.5118661831,-0.3269916068|H,-1.1124847641,1.2082663409,-1.36 60830993|S,-1.6218538396,0.0043336977,0.7407888655|O,-1.1411952223,-0. 0819147637,2.0783685586|O,-2.9708915278,0.0572639522,0.2825690591||Ver sion=EM64W-G09RevD.01|State=1-A|HF=0.0040018|RMSD=9.849e-009|RMSF=2.40 0e-005|Dipole=1.2123139,0.0248468,-0.8522691|PG=C01 [X(C8H8O2S1)]||@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 10:42:26 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic unfrozen transition state PM6 optimisation ex 3 jjr115.chk" ------------------------------------------------------------------ Chelotropic unfrozen transition state PM6 optimisation ex 3 jjr115 ------------------------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7553961133,-0.7046277364,-0.4816185886 C,0,0.7847190845,0.7525778936,-0.3986743788 C,0,1.9805764535,1.3823202294,0.1463900917 C,0,3.0490664642,0.6475431534,0.5391610702 C,0,3.0199846744,-0.7978104477,0.4567321105 C,0,1.923735542,-1.4397370238,-0.0144315309 C,0,-0.4202975474,-1.3477637555,-0.786601198 C,0,-0.3632259187,1.4729726549,-0.6260100081 H,0,1.9849369461,2.4704007827,0.2090656014 H,0,3.9520658923,1.1158787787,0.9294671487 H,0,3.9026806063,-1.343292366,0.7889694287 H,0,1.8842089508,-2.5271890682,-0.0756477729 H,0,-0.5421933152,-2.4097852001,-0.6066733956 H,0,-1.1562425258,-0.9715993054,-1.4909083554 H,0,-0.4427110662,2.5118661831,-0.3269916068 H,0,-1.1124847641,1.2082663409,-1.3660830993 S,0,-1.6218538396,0.0043336977,0.7407888655 O,0,-1.1411952223,-0.0819147637,2.0783685586 O,0,-2.9708915278,0.0572639522,0.2825690591 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3744 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3742 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.084 calculate D2E/DX2 analytically ! ! R14 R(7,14) 1.0859 calculate D2E/DX2 analytically ! ! R15 R(7,17) 2.3675 calculate D2E/DX2 analytically ! ! R16 R(8,15) 1.084 calculate D2E/DX2 analytically ! ! R17 R(8,16) 1.0859 calculate D2E/DX2 analytically ! ! R18 R(8,17) 2.3684 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9826 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7944 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3939 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9743 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8081 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3878 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4125 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1422 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4377 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5952 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6225 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5941 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7823 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.623 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4098 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.144 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4387 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 121.1853 calculate D2E/DX2 analytically ! ! A20 A(1,7,14) 124.1656 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 91.3605 calculate D2E/DX2 analytically ! ! A22 A(13,7,14) 111.7664 calculate D2E/DX2 analytically ! ! A23 A(13,7,17) 113.289 calculate D2E/DX2 analytically ! ! A24 A(14,7,17) 82.9138 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 121.2008 calculate D2E/DX2 analytically ! ! A26 A(2,8,16) 124.1489 calculate D2E/DX2 analytically ! ! A27 A(2,8,17) 91.3401 calculate D2E/DX2 analytically ! ! A28 A(15,8,16) 111.7794 calculate D2E/DX2 analytically ! ! A29 A(15,8,17) 113.3374 calculate D2E/DX2 analytically ! ! A30 A(16,8,17) 82.8464 calculate D2E/DX2 analytically ! ! A31 A(7,17,8) 73.2683 calculate D2E/DX2 analytically ! ! A32 A(7,17,18) 113.5858 calculate D2E/DX2 analytically ! ! A33 A(7,17,19) 107.1027 calculate D2E/DX2 analytically ! ! A34 A(8,17,18) 113.5955 calculate D2E/DX2 analytically ! ! A35 A(8,17,19) 107.1185 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 128.5762 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0068 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7241 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7155 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0017 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4309 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5515 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -170.9803 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 10.0021 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -163.9438 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,14) 36.8796 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) -45.4766 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) 5.4195 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,14) -153.7571 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) 123.8868 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4381 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5507 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 170.9845 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -10.0043 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,15) 163.9732 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,16) -36.8062 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) 45.4556 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,15) -5.3847 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,16) 153.836 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) -123.9023 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4687 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8198 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5626 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1489 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0066 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7382 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7157 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0159 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4748 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5498 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8041 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1713 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) 50.4293 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,18) -58.5256 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,19) 153.6725 calculate D2E/DX2 analytically ! ! D40 D(13,7,17,8) 175.4675 calculate D2E/DX2 analytically ! ! D41 D(13,7,17,18) 66.5125 calculate D2E/DX2 analytically ! ! D42 D(13,7,17,19) -81.2893 calculate D2E/DX2 analytically ! ! D43 D(14,7,17,8) -73.8423 calculate D2E/DX2 analytically ! ! D44 D(14,7,17,18) 177.2028 calculate D2E/DX2 analytically ! ! D45 D(14,7,17,19) 29.4009 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,7) -50.4285 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,18) 58.5141 calculate D2E/DX2 analytically ! ! D48 D(2,8,17,19) -153.651 calculate D2E/DX2 analytically ! ! D49 D(15,8,17,7) -175.4893 calculate D2E/DX2 analytically ! ! D50 D(15,8,17,18) -66.5467 calculate D2E/DX2 analytically ! ! D51 D(15,8,17,19) 81.2882 calculate D2E/DX2 analytically ! ! D52 D(16,8,17,7) 73.8328 calculate D2E/DX2 analytically ! ! D53 D(16,8,17,18) -177.2246 calculate D2E/DX2 analytically ! ! D54 D(16,8,17,19) -29.3897 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755396 -0.704628 -0.481619 2 6 0 0.784719 0.752578 -0.398674 3 6 0 1.980576 1.382320 0.146390 4 6 0 3.049066 0.647543 0.539161 5 6 0 3.019985 -0.797810 0.456732 6 6 0 1.923736 -1.439737 -0.014432 7 6 0 -0.420298 -1.347764 -0.786601 8 6 0 -0.363226 1.472973 -0.626010 9 1 0 1.984937 2.470401 0.209066 10 1 0 3.952066 1.115879 0.929467 11 1 0 3.902681 -1.343292 0.788969 12 1 0 1.884209 -2.527189 -0.075648 13 1 0 -0.542193 -2.409785 -0.606673 14 1 0 -1.156243 -0.971599 -1.490908 15 1 0 -0.442711 2.511866 -0.326992 16 1 0 -1.112485 1.208266 -1.366083 17 16 0 -1.621854 0.004334 0.740789 18 8 0 -1.141195 -0.081915 2.078369 19 8 0 -2.970892 0.057264 0.282569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459859 0.000000 3 C 2.500163 1.457308 0.000000 4 C 2.851540 2.453128 1.354931 0.000000 5 C 2.453069 2.851638 2.435088 1.447994 0.000000 6 C 1.457280 2.500249 2.827207 2.435071 1.354927 7 C 1.374370 2.452343 3.753402 4.216086 3.699171 8 C 2.452368 1.374201 2.469459 3.699013 4.216029 9 H 3.474136 2.181923 1.089893 2.136386 3.437131 10 H 3.940064 3.453698 2.137983 1.089534 2.180472 11 H 3.453648 3.940159 3.396521 2.180479 1.089534 12 H 2.181917 3.474204 3.916995 3.437122 2.136391 13 H 2.146378 3.435768 4.616442 4.853590 4.051963 14 H 2.178142 2.816575 4.249861 4.942411 4.611332 15 H 3.435870 2.146350 2.715196 4.051966 4.853704 16 H 2.816100 2.177823 3.447448 4.611168 4.942095 17 S 2.765542 2.765834 3.902520 4.719308 4.719194 18 O 3.246285 3.246732 3.952465 4.523225 4.523011 19 O 3.879392 3.879712 5.127510 6.054268 6.054096 6 7 8 9 10 6 C 0.000000 7 C 2.469655 0.000000 8 C 3.753412 2.825880 0.000000 9 H 3.916998 4.621135 2.684415 0.000000 10 H 3.396504 5.303960 4.600953 2.494655 0.000000 11 H 2.137985 4.601150 5.303911 4.307933 2.463676 12 H 1.089891 2.684632 4.621164 5.006707 4.307927 13 H 2.715244 1.084031 3.886928 5.555901 5.915099 14 H 3.447521 1.085893 2.711615 4.960271 6.025828 15 H 4.616593 3.886964 1.083988 2.486474 4.779282 16 H 4.249414 2.710759 1.085894 3.697039 5.561273 17 S 3.902166 2.367451 2.368372 4.401495 5.686802 18 O 3.951872 3.214050 3.215054 4.447619 5.356864 19 O 5.127045 3.102057 3.103170 5.512610 7.033241 11 12 13 14 15 11 H 0.000000 12 H 2.494675 0.000000 13 H 4.779344 2.486604 0.000000 14 H 5.561358 3.696913 1.796471 0.000000 15 H 5.915238 5.556061 4.930595 3.741438 0.000000 16 H 6.025495 4.959740 3.740619 2.183875 1.796575 17 S 5.686730 4.400870 2.968045 2.479861 2.969554 18 O 5.356707 4.446597 3.603781 3.678519 3.605737 19 O 7.033064 5.511780 3.574305 2.738016 3.576078 16 17 18 19 16 H 0.000000 17 S 2.479480 0.000000 18 O 3.678266 1.423935 0.000000 19 O 2.737980 1.425717 2.567500 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 0.655870 -0.729509 -0.646009 2 6 0 0.656139 0.730349 -0.645452 3 6 0 1.801720 1.413501 -0.058345 4 6 0 2.852487 0.723450 0.447181 5 6 0 2.852233 -0.724544 0.446469 6 6 0 1.801159 -1.413706 -0.059619 7 6 0 -0.485791 -1.412077 -0.991849 8 6 0 -0.484963 1.413803 -0.990714 9 1 0 1.784379 2.503256 -0.058370 10 1 0 3.719091 1.230927 0.869731 11 1 0 3.718772 -1.232749 0.868277 12 1 0 1.783311 -2.503450 -0.060544 13 1 0 -0.602693 -2.464461 -0.759591 14 1 0 -1.177804 -1.090972 -1.764619 15 1 0 -0.601308 2.466134 -0.758134 16 1 0 -1.177559 1.092902 -1.763047 17 16 0 -1.810403 -0.000067 0.370669 18 8 0 -1.420965 -0.001103 1.740315 19 8 0 -3.125643 0.000088 -0.179614 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0049990 0.7012422 0.6548068 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239414616204 -1.378572654536 -1.220780946982 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.239923150847 1.380160493617 -1.219726710190 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 3.404757913214 2.671129256551 -0.110256951474 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 5.390418493122 1.367122185283 0.845050156225 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 5.389939740650 -1.369189995816 0.843704859474 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 3.403696977844 -2.671517783551 -0.112663030829 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -0.918012177124 -2.668438983007 -1.874322961862 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 C8 Shell 8 SP 6 bf 29 - 32 -0.916446631876 2.671700585037 -1.872177332427 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.371987814643 4.730467625303 -0.110303905329 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 34 - 34 7.028063885597 2.326114616859 1.643554273448 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 35 - 35 7.027461513447 -2.329558144266 1.640806089709 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 36 - 36 3.369969220016 -4.730835790937 -0.114411397955 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 37 - 37 -1.138924073406 -4.657156753254 -1.435418707140 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 38 - 38 -2.225726694808 -2.061638387763 -3.334646322109 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 39 - 39 -1.136308153844 4.660317442912 -1.432665086871 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 40 - 40 -2.225264377885 2.065286308916 -3.331676436183 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 S17 Shell 17 SPD 6 bf 41 - 49 -3.421165548021 -0.000126487375 0.700463792694 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 -2.685235229693 -0.002083460704 3.288718317145 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -5.906610128146 0.000166993050 -0.339421027432 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7189828085 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\chelotropic\New folder\Chelotropic unfrozen transition state PM6 optimisation ex 3 jjr115.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=1902523. 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) = 0.400183416821E-02 A.U. after 2 cycles NFock= 1 Conv=0.24D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=8.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.51D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.32D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.41D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.88D-07 Max=6.54D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.33D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=3.43D-08 Max=3.20D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=8.60D-09 Max=8.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17910 -1.10952 -1.09178 -1.03168 -0.99731 Alpha occ. eigenvalues -- -0.91013 -0.85898 -0.78217 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61988 -0.60119 -0.55498 -0.55254 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52190 -0.51224 Alpha occ. eigenvalues -- -0.48190 -0.46679 -0.44361 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39889 -0.32948 -0.32939 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04676 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13408 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16993 0.17581 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29293 Alpha virt. eigenvalues -- 0.30122 0.30210 0.33741 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09178 -1.03168 -0.99731 1 1 C 1S 0.06070 0.41302 -0.05964 -0.24997 -0.30088 2 1PX -0.02544 0.02941 -0.00347 0.18558 -0.00015 3 1PY 0.01004 0.06037 -0.00584 -0.02727 0.20434 4 1PZ 0.00351 0.03339 0.00416 0.06586 -0.01890 5 2 C 1S 0.06068 0.41310 -0.05968 -0.25031 0.30056 6 1PX -0.02543 0.02936 -0.00345 0.18561 0.00039 7 1PY -0.01005 -0.06036 0.00581 0.02691 0.20440 8 1PZ 0.00350 0.03334 0.00416 0.06588 0.01912 9 3 C 1S 0.01807 0.32670 -0.04907 0.17457 0.38243 10 1PX -0.00965 -0.01734 -0.00022 0.15215 -0.03724 11 1PY -0.00713 -0.11648 0.01666 -0.06363 -0.00332 12 1PZ -0.00277 -0.00820 0.00172 0.06946 -0.01751 13 4 C 1S 0.00848 0.29609 -0.04787 0.38775 0.17299 14 1PX -0.00570 -0.09894 0.01418 -0.03796 -0.07629 15 1PY -0.00161 -0.04471 0.00723 -0.06446 0.11993 16 1PZ -0.00227 -0.04790 0.00740 -0.01987 -0.03666 17 5 C 1S 0.00848 0.29609 -0.04787 0.38787 -0.17267 18 1PX -0.00570 -0.09892 0.01417 -0.03800 0.07634 19 1PY 0.00162 0.04480 -0.00725 0.06441 0.11992 20 1PZ -0.00227 -0.04784 0.00739 -0.01984 0.03677 21 6 C 1S 0.01807 0.32666 -0.04904 0.17490 -0.38234 22 1PX -0.00966 -0.01727 -0.00023 0.15212 0.03740 23 1PY 0.00714 0.11650 -0.01666 0.06351 -0.00333 24 1PZ -0.00276 -0.00808 0.00170 0.06948 0.01757 25 7 C 1S 0.06754 0.19937 -0.05044 -0.31622 -0.30282 26 1PX -0.00850 0.08855 0.00022 -0.05473 -0.09980 27 1PY 0.02723 0.06515 -0.01344 -0.07963 0.00188 28 1PZ 0.01853 0.02937 0.00667 -0.00869 -0.03428 29 8 C 1S 0.06746 0.19948 -0.05046 -0.31655 0.30250 30 1PX -0.00848 0.08854 0.00019 -0.05479 0.09976 31 1PY -0.02724 -0.06525 0.01344 0.07970 0.00187 32 1PZ 0.01846 0.02933 0.00666 -0.00866 0.03427 33 9 H 1S 0.00608 0.09959 -0.01540 0.04581 0.17476 34 10 H 1S 0.00150 0.08379 -0.01418 0.14410 0.06982 35 11 H 1S 0.00150 0.08379 -0.01418 0.14415 -0.06969 36 12 H 1S 0.00609 0.09957 -0.01539 0.04596 -0.17473 37 13 H 1S 0.02311 0.06507 -0.01687 -0.10621 -0.14081 38 14 H 1S 0.03843 0.06965 -0.03631 -0.14299 -0.09390 39 15 H 1S 0.02306 0.06510 -0.01688 -0.10634 0.14069 40 16 H 1S 0.03842 0.06971 -0.03632 -0.14313 0.09372 41 17 S 1S 0.63388 -0.02779 -0.00745 -0.02252 -0.00003 42 1PX -0.15135 0.12087 0.30248 -0.09621 -0.00009 43 1PY -0.00019 -0.00001 -0.00022 -0.00004 0.04854 44 1PZ 0.14329 0.00136 0.36650 0.07503 0.00012 45 1D 0 0.04148 0.00560 0.07701 0.00421 0.00001 46 1D+1 0.07305 -0.01519 -0.00922 0.01605 0.00002 47 1D-1 -0.00008 0.00000 -0.00008 -0.00001 -0.00367 48 1D+2 0.05207 -0.01261 -0.04378 0.00717 0.00001 49 1D-2 -0.00004 0.00000 -0.00001 -0.00001 0.00448 50 18 O 1S 0.44565 0.02144 0.58784 0.06689 0.00010 51 1PX -0.09704 0.01913 -0.02881 -0.02637 -0.00003 52 1PY 0.00017 0.00000 0.00014 0.00001 0.01148 53 1PZ -0.24610 -0.00879 -0.18222 -0.00623 0.00000 54 19 O 1S 0.42848 -0.15848 -0.57015 0.08781 0.00008 55 1PX 0.22789 -0.04869 -0.17946 0.00868 0.00000 56 1PY -0.00006 0.00001 0.00000 -0.00001 0.01146 57 1PZ 0.12363 -0.03186 -0.04348 0.03045 0.00004 6 7 8 9 10 O O O O O Eigenvalues -- -0.91013 -0.85898 -0.78217 -0.73673 -0.73125 1 1 C 1S 0.13125 -0.19812 0.20641 -0.21137 -0.02924 2 1PX -0.15861 -0.21369 -0.04174 -0.13345 0.03376 3 1PY -0.08658 -0.07058 0.31042 0.12621 0.04732 4 1PZ -0.05869 -0.08263 -0.03352 -0.06259 0.05944 5 2 C 1S -0.13120 -0.19806 0.20637 0.21131 -0.02985 6 1PX 0.15856 -0.21367 -0.04188 0.13368 0.03329 7 1PY -0.08677 0.07078 -0.31041 0.12587 -0.04774 8 1PZ 0.05865 -0.08260 -0.03377 0.06292 0.05917 9 3 C 1S 0.28197 -0.18684 -0.29078 0.12662 0.03938 10 1PX 0.16698 0.14965 -0.01812 -0.26159 0.01123 11 1PY -0.01306 0.01745 -0.19786 0.01180 -0.01232 12 1PZ 0.07699 0.07994 -0.01360 -0.13116 0.01575 13 4 C 1S 0.28033 0.29490 0.10220 -0.24451 -0.03345 14 1PX -0.06401 0.15308 0.10906 -0.06766 -0.05660 15 1PY 0.18574 -0.11625 -0.20265 -0.15079 0.03146 16 1PZ -0.03179 0.07640 0.05053 -0.03400 -0.02276 17 5 C 1S -0.28035 0.29494 0.10217 0.24440 -0.03419 18 1PX 0.06407 0.15312 0.10914 0.06745 -0.05684 19 1PY 0.18568 0.11610 0.20258 -0.15091 -0.03097 20 1PZ 0.03196 0.07650 0.05071 0.03376 -0.02289 21 6 C 1S -0.28196 -0.18683 -0.29078 -0.12654 0.03979 22 1PX -0.16701 0.14968 -0.01807 0.26162 0.01045 23 1PY -0.01290 -0.01759 0.19787 0.01166 0.01226 24 1PZ -0.07700 0.07993 -0.01345 0.13118 0.01537 25 7 C 1S 0.35986 0.28075 -0.16841 0.24323 -0.08876 26 1PX 0.03079 -0.10643 0.06160 -0.20063 -0.06962 27 1PY -0.00321 -0.00999 0.17409 -0.06865 0.05512 28 1PZ 0.00224 -0.04934 0.01193 -0.08755 0.04810 29 8 C 1S -0.35981 0.28073 -0.16837 -0.24357 -0.08789 30 1PX -0.03080 -0.10642 0.06144 0.20044 -0.07021 31 1PY -0.00317 0.01005 -0.17415 -0.06896 -0.05486 32 1PZ -0.00223 -0.04935 0.01177 0.08767 0.04767 33 9 H 1S 0.11674 -0.07306 -0.24978 0.06684 0.00910 34 10 H 1S 0.13795 0.18816 0.05355 -0.19408 -0.03966 35 11 H 1S -0.13796 0.18818 0.05353 0.19395 -0.04026 36 12 H 1S -0.11674 -0.07306 -0.24977 -0.06686 0.00932 37 13 H 1S 0.16447 0.13488 -0.18090 0.15840 -0.06296 38 14 H 1S 0.14830 0.19271 -0.08314 0.20654 -0.02133 39 15 H 1S -0.16444 0.13487 -0.18090 -0.15864 -0.06242 40 16 H 1S -0.14826 0.19272 -0.08303 -0.20666 -0.02054 41 17 S 1S 0.00005 0.09478 -0.00704 0.00080 0.50449 42 1PX 0.00007 0.08002 0.00407 0.00013 0.06770 43 1PY -0.06998 -0.00001 0.00006 -0.09158 0.00020 44 1PZ -0.00011 -0.07205 0.00412 -0.00018 -0.05755 45 1D 0 0.00000 0.00159 -0.00217 -0.00001 -0.00670 46 1D+1 -0.00002 -0.01223 0.00061 -0.00002 -0.00939 47 1D-1 0.00592 0.00001 0.00000 0.00685 0.00000 48 1D+2 0.00000 -0.01093 0.00657 -0.00002 -0.00920 49 1D-2 -0.00545 0.00000 0.00000 -0.00140 0.00000 50 18 O 1S -0.00008 -0.06136 -0.00519 -0.00079 -0.49785 51 1PX 0.00002 0.01716 0.00462 -0.00008 -0.05785 52 1PY -0.01826 0.00000 0.00003 -0.03522 0.00027 53 1PZ -0.00002 -0.02297 -0.00204 -0.00046 -0.28196 54 19 O 1S -0.00008 -0.12083 0.02820 -0.00081 -0.49635 55 1PX 0.00001 0.02790 -0.00616 0.00043 0.26856 56 1PY -0.02048 0.00000 0.00003 -0.04503 0.00006 57 1PZ -0.00003 -0.02671 0.00338 0.00010 0.09308 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61988 -0.60119 -0.55498 -0.55254 1 1 C 1S 0.09117 -0.03623 0.20626 -0.06020 -0.03561 2 1PX -0.15957 -0.11656 -0.15312 -0.21490 -0.01817 3 1PY -0.08586 0.24206 -0.08097 -0.06326 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0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.66806 52 1PY 0.00000 1.63621 53 1PZ 0.00000 0.00000 1.46486 54 19 O 1S 0.00000 0.00000 0.00000 1.87419 55 1PX 0.00000 0.00000 0.00000 0.00000 1.51501 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.64443 57 1PZ 0.00000 1.63928 Gross orbital populations: 1 1 1 C 1S 1.08975 2 1PX 0.94264 3 1PY 0.95305 4 1PZ 0.96332 5 2 C 1S 1.08972 6 1PX 0.94271 7 1PY 0.95308 8 1PZ 0.96334 9 3 C 1S 1.11069 10 1PX 0.98472 11 1PY 1.07192 12 1PZ 1.00481 13 4 C 1S 1.10811 14 1PX 1.03475 15 1PY 0.99094 16 1PZ 0.99173 17 5 C 1S 1.10811 18 1PX 1.03472 19 1PY 0.99100 20 1PZ 0.99163 21 6 C 1S 1.11068 22 1PX 0.98474 23 1PY 1.07191 24 1PZ 1.00486 25 7 C 1S 1.13339 26 1PX 1.05871 27 1PY 1.13184 28 1PZ 1.08883 29 8 C 1S 1.13336 30 1PX 1.05873 31 1PY 1.13168 32 1PZ 1.08881 33 9 H 1S 0.84452 34 10 H 1S 0.84977 35 11 H 1S 0.84978 36 12 H 1S 0.84451 37 13 H 1S 0.83413 38 14 H 1S 0.82428 39 15 H 1S 0.83412 40 16 H 1S 0.82432 41 17 S 1S 1.80169 42 1PX 0.81603 43 1PY 0.75528 44 1PZ 0.80756 45 1D 0 0.10725 46 1D+1 0.20227 47 1D-1 0.05503 48 1D+2 0.06778 49 1D-2 0.04654 50 18 O 1S 1.87481 51 1PX 1.66806 52 1PY 1.63621 53 1PZ 1.46486 54 19 O 1S 1.87419 55 1PX 1.51501 56 1PY 1.64443 57 1PZ 1.63928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948765 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948855 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172143 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125537 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125462 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172198 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 4.412758 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412582 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844520 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849772 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849777 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844508 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 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.834127 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824279 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834121 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824318 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659425 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643944 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672907 Mulliken charges: 1 1 C 0.051235 2 C 0.051145 3 C -0.172143 4 C -0.125537 5 C -0.125462 6 C -0.172198 7 C -0.412758 8 C -0.412582 9 H 0.155480 10 H 0.150228 11 H 0.150223 12 H 0.155492 13 H 0.165873 14 H 0.175721 15 H 0.165879 16 H 0.175682 17 S 1.340575 18 O -0.643944 19 O -0.672907 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051235 2 C 0.051145 3 C -0.016664 4 C 0.024691 5 C 0.024761 6 C -0.016707 7 C -0.071164 8 C -0.071021 17 S 1.340575 18 O -0.643944 19 O -0.672907 APT charges: 1 1 C -0.082067 2 C -0.082033 3 C -0.166408 4 C -0.161634 5 C -0.161481 6 C -0.166559 7 C -0.264671 8 C -0.264348 9 H 0.179018 10 H 0.190449 11 H 0.190464 12 H 0.179011 13 H 0.220229 14 H 0.123326 15 H 0.220245 16 H 0.123166 17 S 1.671545 18 O -0.792381 19 O -0.955931 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082067 2 C -0.082033 3 C 0.012610 4 C 0.028815 5 C 0.028983 6 C 0.012452 7 C 0.078884 8 C 0.079063 17 S 1.671545 18 O -0.792381 19 O -0.955931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2208 Y= 0.0020 Z= -1.9539 Tot= 3.7672 N-N= 3.377189828085D+02 E-N=-6.035369122263D+02 KE=-3.434138646087D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179099 -0.911289 2 O -1.109519 -1.101011 3 O -1.091780 -0.871277 4 O -1.031683 -1.024909 5 O -0.997306 -1.002846 6 O -0.910131 -0.910245 7 O -0.858977 -0.859489 8 O -0.782165 -0.777053 9 O -0.736730 -0.735607 10 O -0.731251 -0.607871 11 O -0.640870 -0.624420 12 O -0.619884 -0.575857 13 O -0.601192 -0.606866 14 O -0.554976 -0.472128 15 O -0.552543 -0.402982 16 O -0.541596 -0.426773 17 O -0.537172 -0.520005 18 O -0.532720 -0.426741 19 O -0.521897 -0.533822 20 O -0.512244 -0.481311 21 O -0.481904 -0.442138 22 O -0.466793 -0.448300 23 O -0.443613 -0.438845 24 O -0.435143 -0.269254 25 O -0.431658 -0.268668 26 O -0.415218 -0.381816 27 O -0.398893 -0.404875 28 O -0.329483 -0.316582 29 O -0.329391 -0.327712 30 V -0.054836 -0.293495 31 V -0.015582 -0.176858 32 V 0.016251 -0.263528 33 V 0.027783 -0.230575 34 V 0.046764 -0.097458 35 V 0.082055 -0.238589 36 V 0.102036 -0.037353 37 V 0.130767 -0.214240 38 V 0.134077 -0.206937 39 V 0.148564 -0.229259 40 V 0.159659 -0.196014 41 V 0.169933 -0.217938 42 V 0.175807 -0.197594 43 V 0.183569 -0.207586 44 V 0.196611 -0.235340 45 V 0.197519 -0.222734 46 V 0.201913 -0.240597 47 V 0.204243 -0.244167 48 V 0.208174 -0.268413 49 V 0.213883 -0.230401 50 V 0.215102 -0.230323 51 V 0.215321 -0.232410 52 V 0.220604 -0.224958 53 V 0.289526 -0.077399 54 V 0.292930 -0.123736 55 V 0.301220 -0.085598 56 V 0.302097 -0.106768 57 V 0.337414 -0.036229 Total kinetic energy from orbitals=-3.434138646087D+01 Exact polarizability: 160.775 0.020 107.354 19.753 -0.007 61.781 Approx polarizability: 131.069 -0.014 83.327 27.280 -0.003 56.619 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 --- -486.8484 -1.5106 -0.5643 -0.0181 0.1491 1.4440 Low frequencies --- 2.4196 73.6535 77.7708 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2013611 77.6456195 29.4630252 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 -- -486.8484 73.6535 77.7708 Red. masses -- 5.9760 7.6325 6.2178 Frc consts -- 0.8345 0.0244 0.0222 IR Inten -- 10.2421 3.4702 1.5903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 4 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.06 -0.04 0.12 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 8 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 9 1 0.02 0.02 0.02 -0.09 0.00 0.00 -0.20 -0.05 0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 11 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.13 -0.04 -0.24 12 1 0.02 -0.02 0.02 -0.08 0.00 -0.01 0.20 -0.05 -0.39 13 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 14 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 15 1 0.27 0.20 -0.38 -0.05 -0.01 -0.17 -0.10 -0.08 0.10 16 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.04 17 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 18 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 19 8 -0.04 0.00 -0.03 -0.02 0.00 0.25 0.00 -0.16 0.00 4 5 6 A A A Frequencies -- 97.9987 149.9639 165.3576 Red. masses -- 6.5182 10.1510 4.0944 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.5037 4.9911 16.4420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 0.01 0.04 0.00 0.17 -0.03 0.02 0.05 2 6 0.05 0.10 -0.01 0.04 0.00 0.17 0.03 0.02 -0.05 3 6 0.15 0.01 -0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 0.09 -0.08 -0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 5 6 -0.08 -0.08 0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 6 6 -0.15 0.01 0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 -0.09 0.18 -0.04 0.08 0.00 0.04 -0.12 0.05 0.25 8 6 0.09 0.18 0.04 0.08 0.00 0.04 0.12 0.05 -0.25 9 1 0.28 0.01 -0.17 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 0.16 -0.14 -0.13 0.25 0.00 -0.24 -0.10 -0.02 0.25 11 1 -0.16 -0.14 0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 12 1 -0.28 0.01 0.17 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 -0.17 0.18 -0.07 0.06 0.00 0.03 -0.14 0.08 0.40 14 1 -0.01 0.22 -0.10 0.17 0.00 -0.03 -0.11 -0.07 0.18 15 1 0.17 0.18 0.07 0.06 0.00 0.03 0.14 0.08 -0.40 16 1 0.01 0.22 0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 17 16 0.00 -0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 18 8 0.00 0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 19 8 0.00 -0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 7 8 9 A A A Frequencies -- 227.6926 241.4828 287.7556 Red. masses -- 5.2882 13.2362 3.8492 Frc consts -- 0.1615 0.4548 0.1878 IR Inten -- 5.2513 83.8969 24.9737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 -0.04 0.11 0.03 0.03 0.01 0.01 2 6 -0.13 0.01 0.15 0.04 0.11 -0.03 0.03 -0.01 0.01 3 6 -0.14 0.01 0.18 0.06 0.04 0.04 -0.04 0.01 0.11 4 6 0.01 0.00 -0.15 0.01 -0.02 0.06 0.03 0.00 -0.05 5 6 0.01 0.00 -0.15 -0.01 -0.02 -0.06 0.03 0.00 -0.05 6 6 -0.14 -0.01 0.18 -0.06 0.04 -0.04 -0.04 -0.01 0.11 7 6 -0.04 -0.05 -0.03 -0.15 0.15 0.19 0.01 0.13 -0.18 8 6 -0.04 0.05 -0.03 0.15 0.15 -0.19 0.01 -0.13 -0.18 9 1 -0.24 0.00 0.37 0.09 0.04 0.10 -0.12 0.01 0.26 10 1 0.09 0.00 -0.32 -0.01 -0.07 0.15 0.06 0.00 -0.11 11 1 0.09 0.00 -0.32 0.01 -0.07 -0.15 0.06 0.00 -0.11 12 1 -0.24 0.00 0.38 -0.09 0.04 -0.10 -0.12 -0.01 0.26 13 1 -0.02 -0.07 -0.11 -0.17 0.17 0.30 -0.11 0.11 -0.33 14 1 -0.02 -0.01 -0.03 0.02 0.05 -0.03 0.15 0.28 -0.25 15 1 -0.02 0.07 -0.11 0.17 0.17 -0.30 -0.11 -0.11 -0.33 16 1 -0.02 0.01 -0.03 -0.02 0.05 0.03 0.15 -0.28 -0.25 17 16 0.06 0.00 0.01 0.00 -0.50 0.00 0.08 0.00 -0.02 18 8 0.20 0.00 -0.04 0.00 0.28 0.00 -0.20 0.00 0.08 19 8 0.16 0.00 -0.19 0.00 0.27 0.00 -0.01 0.00 0.17 10 11 12 A A A Frequencies -- 366.3299 410.1827 442.5694 Red. masses -- 3.6296 2.5424 2.6358 Frc consts -- 0.2870 0.2520 0.3042 IR Inten -- 43.4250 0.5050 0.9930 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.07 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 3 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.09 0.09 0.07 -0.07 -0.14 6 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 7 6 -0.07 0.22 -0.04 0.11 -0.05 0.07 0.11 -0.03 -0.02 8 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 9 1 0.10 0.02 -0.13 0.12 0.02 0.15 0.20 0.01 -0.14 10 1 0.03 -0.01 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 11 1 0.02 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.09 -0.49 12 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 -0.26 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 14 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 15 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 16 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 17 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.3124 486.3504 558.3549 Red. masses -- 2.9836 4.8327 6.7790 Frc consts -- 0.3549 0.6735 1.2452 IR Inten -- 47.1315 0.3623 1.1520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 8 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 1 0.01 -0.01 -0.05 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.02 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.06 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 14 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 15 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 16 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 17 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 708.2596 729.4244 741.2693 Red. masses -- 3.1356 1.1331 1.0746 Frc consts -- 0.9267 0.3552 0.3479 IR Inten -- 0.0285 3.3286 0.0050 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.26 0.00 0.00 0.01 -0.01 0.00 0.02 2 6 0.12 0.03 -0.26 0.00 0.00 0.01 0.01 0.00 -0.02 3 6 0.00 0.02 0.04 -0.02 -0.01 0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 -0.02 -0.01 0.00 5 6 -0.04 0.00 0.06 -0.01 0.00 0.01 0.02 -0.01 0.00 6 6 0.00 0.02 -0.04 -0.02 0.01 0.02 0.01 0.00 0.01 7 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 -0.02 0.01 0.04 8 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 0.02 0.01 -0.04 9 1 -0.21 0.01 0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 10 1 0.06 -0.03 -0.07 0.09 0.00 -0.21 -0.02 0.01 0.00 11 1 -0.06 -0.03 0.07 0.09 0.00 -0.21 0.02 0.01 0.01 12 1 0.20 0.01 -0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 13 1 -0.02 -0.06 -0.17 -0.18 0.10 0.38 0.23 -0.13 -0.45 14 1 0.16 0.06 -0.12 0.27 -0.15 -0.31 -0.28 0.17 0.34 15 1 0.02 -0.06 0.17 -0.19 -0.10 0.38 -0.22 -0.13 0.45 16 1 -0.16 0.06 0.12 0.28 0.15 -0.32 0.28 0.17 -0.34 17 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0081 820.6281 859.5257 Red. masses -- 1.2593 5.6157 2.7371 Frc consts -- 0.4904 2.2282 1.1914 IR Inten -- 73.9843 2.3858 6.3469 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 -0.01 0.05 0.03 0.13 0.05 2 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 0.03 -0.13 0.05 3 6 -0.03 0.00 0.06 0.06 -0.22 0.03 -0.09 -0.14 -0.05 4 6 -0.02 0.00 0.05 0.27 0.16 0.13 -0.05 -0.03 -0.03 5 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 -0.05 0.03 -0.03 6 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 -0.09 0.14 -0.05 7 6 0.00 0.03 0.02 0.14 0.05 0.08 0.10 0.10 0.03 8 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 0.10 -0.10 0.03 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 -0.20 -0.14 -0.09 10 1 0.24 0.00 -0.49 0.29 0.05 0.14 -0.14 0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 -0.14 -0.10 0.00 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 -0.20 0.14 -0.09 13 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 0.53 0.03 -0.04 14 1 -0.20 0.04 0.20 0.22 0.25 0.07 0.13 -0.14 -0.07 15 1 0.13 0.02 -0.11 -0.06 0.03 0.09 0.53 -0.03 -0.04 16 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 0.13 0.14 -0.07 17 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 18 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 894.3187 944.5190 955.8970 Red. masses -- 1.4650 1.5138 1.6193 Frc consts -- 0.6903 0.7957 0.8717 IR Inten -- 1.1276 5.6537 7.1966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.02 -0.01 -0.01 0.04 -0.02 -0.05 2 6 0.03 0.00 -0.06 0.02 0.01 -0.01 -0.04 -0.02 0.05 3 6 -0.03 0.03 0.10 -0.02 -0.06 -0.05 0.04 0.09 0.00 4 6 -0.03 -0.01 0.06 -0.04 -0.02 0.02 0.02 -0.02 -0.04 5 6 0.03 -0.01 -0.06 -0.04 0.02 0.02 -0.02 -0.02 0.03 6 6 0.03 0.03 -0.10 -0.02 0.06 -0.05 -0.04 0.09 0.00 7 6 0.01 -0.03 0.01 0.05 -0.07 0.07 0.04 -0.07 0.07 8 6 -0.01 -0.03 -0.01 0.05 0.07 0.07 -0.04 -0.07 -0.07 9 1 0.27 0.03 -0.48 -0.13 -0.06 0.15 0.06 0.07 0.11 10 1 0.16 -0.03 -0.31 0.04 0.04 -0.22 -0.03 -0.14 0.20 11 1 -0.16 -0.04 0.31 0.04 -0.04 -0.22 0.02 -0.14 -0.19 12 1 -0.27 0.03 0.48 -0.13 0.06 0.15 -0.05 0.08 -0.12 13 1 -0.11 -0.02 -0.06 -0.32 -0.05 -0.20 -0.33 -0.06 -0.21 14 1 0.14 0.08 -0.08 0.30 0.39 -0.01 0.29 0.39 -0.01 15 1 0.11 -0.02 0.06 -0.31 0.05 -0.20 0.33 -0.06 0.21 16 1 -0.14 0.08 0.08 0.30 -0.39 -0.01 -0.30 0.38 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6742 976.2106 985.6547 Red. masses -- 1.6687 2.9028 1.6946 Frc consts -- 0.8998 1.6299 0.9700 IR Inten -- 21.3062 194.8945 0.0185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 -0.02 -0.05 -0.01 0.00 0.03 2 6 -0.01 -0.01 0.01 0.03 0.02 -0.05 0.01 0.00 -0.03 3 6 0.06 0.04 -0.08 -0.04 0.00 0.07 -0.05 -0.01 0.08 4 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 0.06 0.00 -0.13 5 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 -0.06 0.00 0.13 6 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 0.05 -0.01 -0.08 7 6 -0.04 0.00 -0.02 -0.03 -0.05 0.05 -0.01 0.01 -0.01 8 6 -0.04 0.00 -0.02 -0.03 0.05 0.06 0.01 0.01 0.01 9 1 -0.17 0.03 0.43 0.19 0.01 -0.30 0.15 -0.01 -0.33 10 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 -0.26 0.03 0.51 11 1 0.20 0.02 -0.32 -0.08 0.01 0.17 0.26 0.03 -0.51 12 1 -0.17 -0.03 0.43 0.19 -0.01 -0.30 -0.15 -0.01 0.33 13 1 0.17 -0.05 -0.08 0.02 -0.15 -0.39 0.06 0.00 0.02 14 1 0.04 -0.21 -0.16 0.25 0.05 -0.17 -0.02 -0.07 -0.03 15 1 0.19 0.05 -0.07 0.02 0.15 -0.39 -0.06 0.00 -0.02 16 1 0.03 0.22 -0.16 0.25 -0.05 -0.17 0.02 -0.07 0.03 17 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 18 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 19 8 -0.07 0.00 -0.04 -0.19 0.00 -0.09 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1233 1049.1075 1103.4758 Red. masses -- 1.7322 1.1966 1.8018 Frc consts -- 1.0725 0.7760 1.2927 IR Inten -- 38.3885 2.1877 3.3089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 -0.03 -0.01 0.04 -0.01 2 6 -0.01 0.00 0.03 0.00 0.00 0.03 -0.01 -0.04 -0.01 3 6 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 -0.02 0.06 -0.01 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.15 0.04 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.15 0.03 6 6 -0.01 0.03 -0.02 0.00 -0.01 0.01 -0.02 -0.06 -0.01 7 6 0.07 0.02 -0.04 -0.06 0.02 0.06 0.00 -0.01 0.01 8 6 0.07 -0.02 -0.04 0.06 0.02 -0.06 0.00 0.01 0.01 9 1 -0.09 -0.03 0.05 -0.03 -0.01 0.01 -0.53 0.06 -0.27 10 1 -0.02 0.05 -0.03 -0.01 0.03 -0.02 -0.02 0.31 -0.01 11 1 -0.02 -0.05 -0.03 0.01 0.03 0.02 -0.02 -0.31 -0.01 12 1 -0.09 0.03 0.05 0.03 -0.01 -0.01 -0.53 -0.06 -0.27 13 1 -0.25 0.15 0.36 0.29 -0.11 -0.31 -0.04 -0.01 -0.03 14 1 -0.30 0.19 0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 15 1 -0.25 -0.15 0.35 -0.29 -0.11 0.31 -0.04 0.01 -0.03 16 1 -0.30 -0.19 0.35 -0.32 -0.22 0.38 0.05 -0.03 -0.02 17 16 0.06 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.03 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0066 1193.3512 1223.1792 Red. masses -- 1.3487 1.0583 17.7481 Frc consts -- 1.0785 0.8880 15.6452 IR Inten -- 11.2451 1.5614 220.8200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 2 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 8 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 9 1 0.30 -0.06 0.15 0.26 0.02 0.13 0.00 0.01 0.02 10 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 11 1 0.24 0.51 0.12 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 12 1 -0.30 -0.05 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 14 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 15 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 16 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 34 35 36 A A A Frequencies -- 1268.7949 1304.6939 1314.1094 Red. masses -- 1.3218 1.1456 1.1767 Frc consts -- 1.2538 1.1490 1.1973 IR Inten -- 0.0137 13.4119 56.0603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 -0.02 -0.05 0.00 -0.06 0.01 -0.03 2 6 0.05 0.08 0.03 0.01 -0.05 0.00 -0.06 -0.01 -0.03 3 6 0.01 -0.03 0.00 0.04 0.03 0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 0.01 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 0.01 6 6 -0.01 -0.03 0.00 -0.04 0.03 -0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 -0.29 0.01 0.02 0.00 0.18 0.02 0.09 10 1 -0.05 0.07 -0.02 -0.10 0.20 -0.05 0.05 -0.03 0.02 11 1 0.05 0.07 0.02 0.10 0.20 0.05 0.04 0.03 0.02 12 1 0.61 -0.04 0.29 0.00 0.02 0.00 0.18 -0.02 0.09 13 1 -0.07 -0.01 0.00 0.44 0.01 0.28 0.38 0.01 0.26 14 1 0.05 0.12 0.00 0.15 0.39 0.02 0.19 0.44 0.00 15 1 0.07 -0.01 0.00 -0.43 0.01 -0.28 0.39 -0.01 0.26 16 1 -0.05 0.12 0.00 -0.15 0.39 -0.02 0.19 -0.45 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7735 1381.9271 1449.3022 Red. masses -- 2.0053 1.9510 6.6482 Frc consts -- 2.1685 2.1952 8.2275 IR Inten -- 0.1097 1.9039 28.9179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 8 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 11 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 13 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 14 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 15 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 16 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.3177 1640.6380 1651.9116 Red. masses -- 7.0145 9.5786 9.8627 Frc consts -- 9.7038 15.1907 15.8569 IR Inten -- 73.4098 3.5694 2.3347 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.06 -0.05 2 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.15 0.07 -0.05 3 6 -0.16 0.05 -0.07 0.00 0.05 0.00 -0.29 0.21 -0.14 4 6 0.08 -0.02 0.04 0.08 -0.05 0.04 0.28 -0.32 0.14 5 6 0.08 0.02 0.04 -0.09 -0.06 -0.04 0.28 0.32 0.14 6 6 -0.17 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 8 6 -0.17 0.19 -0.11 0.30 -0.19 0.11 0.13 -0.08 0.05 9 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 10 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 11 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 12 1 0.24 -0.04 0.09 0.09 0.04 0.03 -0.04 -0.18 -0.01 13 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 14 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 15 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.07 -0.03 16 1 -0.23 -0.21 0.14 0.18 0.12 0.07 0.08 0.04 0.04 17 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2123 2698.7154 2702.1118 Red. masses -- 9.5878 1.0940 1.0952 Frc consts -- 16.8914 4.6942 4.7116 IR Inten -- 0.4897 17.2901 90.0226 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.02 -0.01 -0.03 0.04 -0.04 -0.03 0.04 -0.04 8 6 0.02 -0.02 0.01 0.03 0.04 0.04 -0.03 -0.04 -0.04 9 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.03 0.00 10 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 13 1 0.01 -0.02 0.00 -0.07 -0.37 0.07 -0.07 -0.38 0.07 14 1 -0.01 0.00 0.02 0.40 -0.15 0.43 0.38 -0.14 0.41 15 1 -0.01 -0.02 0.00 0.07 -0.36 -0.06 -0.07 0.39 0.07 16 1 0.01 0.00 -0.02 -0.39 -0.15 -0.42 0.39 0.14 0.42 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0301 2748.4147 2753.7071 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7449 4.7574 4.7878 IR Inten -- 43.4759 53.1782 59.2434 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 -0.21 -0.32 -0.19 -0.16 0.36 0.20 0.17 11 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 14 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 15 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 16 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0247 2761.6524 2770.5929 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7404 4.8336 4.7838 IR Inten -- 420.5778 249.3535 21.2393 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 0.01 0.01 0.01 5 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 0.01 -0.01 0.01 6 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 6 -0.02 -0.04 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 8 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.01 9 1 0.00 0.16 0.00 -0.01 0.35 0.00 0.00 -0.20 0.00 10 1 0.11 0.06 0.05 0.43 0.25 0.21 -0.16 -0.09 -0.08 11 1 -0.09 0.05 -0.05 0.43 -0.25 0.21 -0.16 0.09 -0.08 12 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 13 1 0.07 0.56 -0.12 0.03 0.21 -0.05 0.06 0.51 -0.12 14 1 0.23 -0.12 0.26 0.10 -0.05 0.12 0.23 -0.11 0.26 15 1 -0.07 0.55 0.12 0.03 -0.24 -0.05 0.06 -0.52 -0.12 16 1 -0.22 -0.11 -0.25 0.11 0.05 0.13 0.23 0.11 0.26 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.120762573.634462756.14294 X 0.99977 -0.00001 0.02128 Y 0.00001 1.00000 0.00012 Z -0.02128 -0.00012 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09622 0.03365 0.03143 Rotational constants (GHZ): 2.00500 0.70124 0.65481 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.8 (Joules/Mol) 82.55396 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.97 111.89 141.00 215.76 237.91 (Kelvin) 327.60 347.44 414.02 527.07 590.16 636.76 646.46 699.75 803.35 1019.03 1049.48 1066.52 1169.74 1180.70 1236.66 1286.72 1358.95 1375.32 1376.44 1404.55 1418.14 1474.92 1509.43 1587.65 1676.18 1716.96 1759.88 1825.51 1877.16 1890.71 1949.21 1988.28 2085.22 2204.66 2360.51 2376.73 2487.95 3882.84 3887.73 3948.04 3954.35 3961.97 3972.49 3973.40 3986.26 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142942 Thermal correction to Gibbs Free Energy= 0.095062 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099063 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.773 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.272 Vibration 1 0.599 1.966 4.053 Vibration 2 0.599 1.964 3.946 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.897 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.696 1.487 Vibration 9 0.739 1.542 1.095 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.362 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188270D-43 -43.725219 -100.681037 Total V=0 0.612610D+17 16.787184 38.653921 Vib (Bot) 0.243134D-57 -57.614154 -132.661492 Vib (Bot) 1 0.279875D+01 0.446965 1.029174 Vib (Bot) 2 0.264898D+01 0.423079 0.974176 Vib (Bot) 3 0.209499D+01 0.321182 0.739550 Vib (Bot) 4 0.135213D+01 0.131019 0.301683 Vib (Bot) 5 0.122055D+01 0.086556 0.199303 Vib (Bot) 6 0.865888D+00 -0.062538 -0.143999 Vib (Bot) 7 0.811437D+00 -0.090745 -0.208949 Vib (Bot) 8 0.665379D+00 -0.176931 -0.407398 Vib (Bot) 9 0.498222D+00 -0.302577 -0.696709 Vib (Bot) 10 0.431266D+00 -0.365254 -0.841029 Vib (Bot) 11 0.389808D+00 -0.409149 -0.942101 Vib (Bot) 12 0.381879D+00 -0.418074 -0.962652 Vib (Bot) 13 0.342003D+00 -0.465970 -1.072936 Vib (Bot) 14 0.278804D+00 -0.554702 -1.277248 Vib (V=0) 0.791132D+03 2.898249 6.673465 Vib (V=0) 1 0.334307D+01 0.524145 1.206888 Vib (V=0) 2 0.319576D+01 0.504574 1.161825 Vib (V=0) 3 0.265383D+01 0.423873 0.976004 Vib (V=0) 4 0.194162D+01 0.288164 0.663522 Vib (V=0) 5 0.181899D+01 0.259831 0.598284 Vib (V=0) 6 0.149988D+01 0.176057 0.405386 Vib (V=0) 7 0.145312D+01 0.162300 0.373710 Vib (V=0) 8 0.133230D+01 0.124603 0.286910 Vib (V=0) 9 0.120585D+01 0.081294 0.187185 Vib (V=0) 10 0.116030D+01 0.064569 0.148675 Vib (V=0) 11 0.113400D+01 0.054611 0.125747 Vib (V=0) 12 0.112915D+01 0.052752 0.121466 Vib (V=0) 13 0.110578D+01 0.043668 0.100548 Vib (V=0) 14 0.107248D+01 0.030389 0.069972 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904526D+06 5.956421 13.715166 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062428 0.000005852 -0.000019562 2 6 0.000077457 -0.000054657 0.000035076 3 6 0.000023105 -0.000005541 -0.000012572 4 6 -0.000016668 -0.000001098 -0.000005823 5 6 -0.000004437 0.000009857 -0.000011962 6 6 -0.000010755 0.000008852 -0.000001838 7 6 0.000054620 -0.000053551 0.000033380 8 6 -0.000066153 0.000043569 -0.000017021 9 1 -0.000002976 -0.000002413 0.000010021 10 1 0.000000684 -0.000000924 -0.000004071 11 1 -0.000002163 0.000001189 0.000004077 12 1 -0.000002013 0.000001537 0.000003656 13 1 0.000007810 0.000001160 -0.000004582 14 1 0.000007014 0.000028558 0.000020076 15 1 -0.000000209 0.000001918 0.000009471 16 1 -0.000004017 0.000011868 -0.000002876 17 16 -0.000004902 -0.000000336 -0.000037173 18 8 0.000007182 0.000000465 0.000004001 19 8 -0.000001151 0.000003696 -0.000002277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077457 RMS 0.000024000 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077607 RMS 0.000012408 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04201 0.00526 0.00664 0.00669 0.00752 Eigenvalues --- 0.00852 0.01093 0.01480 0.01735 0.01965 Eigenvalues --- 0.02182 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03022 0.03195 0.03767 0.04070 0.04335 Eigenvalues --- 0.04551 0.04987 0.05001 0.05697 0.10314 Eigenvalues --- 0.10930 0.11041 0.11052 0.12201 0.12764 Eigenvalues --- 0.14794 0.14943 0.16007 0.25635 0.25676 Eigenvalues --- 0.26054 0.26206 0.27065 0.27392 0.27709 Eigenvalues --- 0.27990 0.31689 0.35715 0.39205 0.42876 Eigenvalues --- 0.49759 0.52289 0.57009 0.60773 0.63727 Eigenvalues --- 0.70464 Eigenvectors required to have negative eigenvalues: R15 R18 D10 D20 D13 1 -0.56807 -0.56798 0.24223 -0.24208 0.19984 D23 A31 A30 A24 R3 1 -0.19975 0.12037 0.10368 0.10367 0.09803 Angle between quadratic step and forces= 65.85 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054257 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75873 0.00000 0.00000 -0.00003 -0.00003 2.75870 R2 2.75386 -0.00002 0.00000 0.00005 0.00005 2.75391 R3 2.59718 -0.00005 0.00000 -0.00015 -0.00015 2.59703 R4 2.75391 0.00000 0.00000 -0.00001 -0.00001 2.75391 R5 2.59686 0.00008 0.00000 0.00017 0.00017 2.59703 R6 2.56045 -0.00002 0.00000 -0.00004 -0.00004 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73631 -0.00001 0.00000 -0.00002 -0.00002 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56044 -0.00001 0.00000 -0.00003 -0.00003 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.04852 0.00000 0.00000 -0.00005 -0.00005 2.04847 R14 2.05204 -0.00001 0.00000 -0.00001 -0.00001 2.05203 R15 4.47383 -0.00001 0.00000 0.00100 0.00100 4.47484 R16 2.04844 0.00000 0.00000 0.00003 0.00003 2.04847 R17 2.05204 0.00000 0.00000 -0.00001 -0.00001 2.05203 R18 4.47557 -0.00001 0.00000 -0.00074 -0.00074 4.47484 R19 2.69085 0.00001 0.00000 0.00000 0.00000 2.69085 R20 2.69422 0.00000 0.00000 0.00000 0.00000 2.69421 A1 2.05919 -0.00001 0.00000 -0.00009 -0.00009 2.05910 A2 2.09081 0.00003 0.00000 0.00034 0.00034 2.09115 A3 2.11872 -0.00002 0.00000 -0.00021 -0.00021 2.11851 A4 2.05904 0.00001 0.00000 0.00006 0.00006 2.05910 A5 2.09105 -0.00001 0.00000 0.00010 0.00010 2.09115 A6 2.11862 0.00001 0.00000 -0.00010 -0.00010 2.11851 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A8 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10478 0.00000 0.00000 -0.00002 -0.00002 2.10477 A11 2.12271 0.00000 0.00000 0.00002 0.00002 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A15 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A16 2.11900 0.00000 0.00000 0.00004 0.00004 2.11904 A17 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04453 A18 2.11951 0.00000 0.00000 -0.00002 -0.00002 2.11949 A19 2.11508 0.00000 0.00000 0.00012 0.00012 2.11521 A20 2.16710 -0.00002 0.00000 -0.00020 -0.00020 2.16689 A21 1.59454 0.00000 0.00000 -0.00014 -0.00014 1.59440 A22 1.95069 0.00001 0.00000 0.00023 0.00023 1.95092 A23 1.97727 0.00001 0.00000 0.00062 0.00062 1.97789 A24 1.44712 -0.00002 0.00000 -0.00097 -0.00097 1.44614 A25 2.11535 0.00001 0.00000 -0.00015 -0.00015 2.11521 A26 2.16681 0.00000 0.00000 0.00009 0.00009 2.16689 A27 1.59418 -0.00002 0.00000 0.00022 0.00022 1.59440 A28 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A29 1.97811 0.00001 0.00000 -0.00023 -0.00023 1.97789 A30 1.44594 0.00000 0.00000 0.00020 0.00020 1.44614 A31 1.27877 0.00002 0.00000 0.00022 0.00022 1.27900 A32 1.98245 -0.00002 0.00000 -0.00003 -0.00003 1.98242 A33 1.86929 0.00001 0.00000 0.00011 0.00011 1.86940 A34 1.98262 -0.00001 0.00000 -0.00020 -0.00020 1.98242 A35 1.86957 0.00000 0.00000 -0.00017 -0.00017 1.86940 A36 2.24408 0.00001 0.00000 0.00011 0.00011 2.24419 D1 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D2 -2.96224 0.00000 0.00000 -0.00020 -0.00020 -2.96244 D3 2.96209 0.00000 0.00000 0.00035 0.00035 2.96244 D4 -0.00003 -0.00001 0.00000 0.00003 0.00003 0.00000 D5 -0.02497 0.00000 0.00000 -0.00037 -0.00037 -0.02534 D6 3.13376 0.00000 0.00000 -0.00036 -0.00036 3.13341 D7 -2.98417 -0.00001 0.00000 -0.00066 -0.00066 -2.98483 D8 0.17457 0.00000 0.00000 -0.00065 -0.00065 0.17392 D9 -2.86136 0.00000 0.00000 -0.00021 -0.00021 -2.86157 D10 0.64367 -0.00001 0.00000 -0.00077 -0.00077 0.64290 D11 -0.79372 0.00002 0.00000 0.00049 0.00049 -0.79322 D12 0.09459 0.00000 0.00000 0.00004 0.00004 0.09463 D13 -2.68357 -0.00001 0.00000 -0.00051 -0.00051 -2.68408 D14 2.16223 0.00001 0.00000 0.00074 0.00074 2.16298 D15 0.02510 0.00000 0.00000 0.00024 0.00024 0.02534 D16 -3.13375 0.00000 0.00000 0.00035 0.00035 -3.13341 D17 2.98424 0.00000 0.00000 0.00059 0.00059 2.98483 D18 -0.17461 0.00001 0.00000 0.00069 0.00069 -0.17392 D19 2.86187 -0.00001 0.00000 -0.00030 -0.00030 2.86157 D20 -0.64239 0.00000 0.00000 -0.00051 -0.00051 -0.64290 D21 0.79335 -0.00001 0.00000 -0.00013 -0.00013 0.79322 D22 -0.09398 -0.00001 0.00000 -0.00065 -0.00065 -0.09463 D23 2.68494 -0.00001 0.00000 -0.00086 -0.00086 2.68408 D24 -2.16250 -0.00001 0.00000 -0.00047 -0.00047 -2.16298 D25 -0.02563 0.00000 0.00000 -0.00037 -0.00037 -0.02600 D26 3.12100 0.00000 0.00000 -0.00032 -0.00032 3.12068 D27 3.13396 0.00000 0.00000 -0.00047 -0.00047 3.13348 D28 -0.00260 0.00000 0.00000 -0.00042 -0.00042 -0.00302 D29 -0.00012 0.00000 0.00000 0.00011 0.00011 0.00000 D30 -3.13702 0.00000 0.00000 0.00033 0.00033 -3.13670 D31 3.13663 0.00000 0.00000 0.00006 0.00006 3.13670 D32 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D33 0.02574 0.00000 0.00000 0.00026 0.00026 0.02600 D34 -3.13374 0.00000 0.00000 0.00025 0.00025 -3.13348 D35 -3.12072 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0.00054 -3.09261 D54 -0.51295 0.00000 0.00000 0.00025 0.00025 -0.51270 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 10:42:29 2018.