Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5620. 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 12-Mar-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM 6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.36538 -1.44542 -0.00042 C -0.95932 -0.76196 -0.00028 C -0.91304 0.65641 -0.00037 C 0.2588 1.49396 -0.00075 H -2.22717 -2.50947 -0.00013 H 0.47714 -2.11849 -0.87593 C -2.18645 -1.4218 -0.00008 C -2.09467 1.39466 -0.00015 H 0.41411 2.15911 0.87412 C -3.32584 0.72336 0.00005 C -3.37132 -0.67176 0.00008 H -2.0645 2.4827 -0.00014 H -4.25115 1.29837 0.00017 H -4.3321 -1.18528 0.0002 S 2.27153 0.01287 0.00034 H 0.47721 -2.11918 0.87442 H 0.41434 2.15818 -0.87626 O 3.00699 -0.01123 -1.24487 O 3.00632 -0.01086 1.24605 Add virtual bond connecting atoms S15 and C1 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and C4 Dist= 4.72D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4906 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.11 calculate D2E/DX2 analytically ! ! R3 R(1,15) 2.4 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.1099 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4191 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3933 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4404 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3933 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1099 calculate D2E/DX2 analytically ! ! R10 R(4,15) 2.4989 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.1099 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.4023 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.4023 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3959 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0894 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0894 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4464 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.567 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 115.2917 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 111.5809 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 106.7819 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 104.0916 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 106.7738 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.4217 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 124.4423 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 120.136 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 127.4234 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 120.1271 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 112.4496 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 117.5227 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 108.0977 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 117.529 calculate D2E/DX2 analytically ! ! A16 A(9,4,15) 104.0129 calculate D2E/DX2 analytically ! ! A17 A(9,4,17) 104.0936 calculate D2E/DX2 analytically ! ! A18 A(15,4,17) 104.0146 calculate D2E/DX2 analytically ! ! A19 A(2,7,5) 120.4108 calculate D2E/DX2 analytically ! ! A20 A(2,7,11) 119.3986 calculate D2E/DX2 analytically ! ! A21 A(5,7,11) 120.1906 calculate D2E/DX2 analytically ! ! A22 A(3,8,10) 119.4025 calculate D2E/DX2 analytically ! ! A23 A(3,8,12) 120.408 calculate D2E/DX2 analytically ! ! A24 A(10,8,12) 120.1895 calculate D2E/DX2 analytically ! ! A25 A(8,10,11) 120.4685 calculate D2E/DX2 analytically ! ! A26 A(8,10,13) 119.5408 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 119.9907 calculate D2E/DX2 analytically ! ! A28 A(7,11,10) 120.4674 calculate D2E/DX2 analytically ! ! A29 A(7,11,14) 119.5416 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 119.991 calculate D2E/DX2 analytically ! ! A31 A(1,15,4) 73.7655 calculate D2E/DX2 analytically ! ! A32 A(1,15,18) 113.1696 calculate D2E/DX2 analytically ! ! A33 A(1,15,19) 113.189 calculate D2E/DX2 analytically ! ! A34 A(4,15,18) 114.7744 calculate D2E/DX2 analytically ! ! A35 A(4,15,19) 114.7872 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 118.8714 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -121.9865 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 58.0132 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 0.029 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -179.9713 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) 122.0448 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,7) -57.9554 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,4) -0.0351 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,18) -110.53 calculate D2E/DX2 analytically ! ! D9 D(2,1,15,19) 110.4708 calculate D2E/DX2 analytically ! ! D10 D(6,1,15,4) 124.5161 calculate D2E/DX2 analytically ! ! D11 D(6,1,15,18) 14.0213 calculate D2E/DX2 analytically ! ! D12 D(6,1,15,19) -124.9779 calculate D2E/DX2 analytically ! ! D13 D(16,1,15,4) -124.5982 calculate D2E/DX2 analytically ! ! D14 D(16,1,15,18) 124.9069 calculate D2E/DX2 analytically ! ! D15 D(16,1,15,19) -14.0923 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.0087 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -179.9951 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) -179.991 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,8) 0.0052 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,5) -0.0067 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,11) 179.9978 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,5) 179.993 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,11) -0.0025 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,9) -117.2667 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,15) -0.0382 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,17) 117.1965 calculate D2E/DX2 analytically ! ! D27 D(8,3,4,9) 62.7368 calculate D2E/DX2 analytically ! ! D28 D(8,3,4,15) 179.9653 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,17) -62.8 calculate D2E/DX2 analytically ! ! D30 D(2,3,8,10) -0.0051 calculate D2E/DX2 analytically ! ! D31 D(2,3,8,12) 179.9954 calculate D2E/DX2 analytically ! ! D32 D(4,3,8,10) 179.9917 calculate D2E/DX2 analytically ! ! D33 D(4,3,8,12) -0.0079 calculate D2E/DX2 analytically ! ! D34 D(3,4,15,1) 0.0356 calculate D2E/DX2 analytically ! ! D35 D(3,4,15,18) 108.5141 calculate D2E/DX2 analytically ! ! D36 D(3,4,15,19) -108.4624 calculate D2E/DX2 analytically ! ! D37 D(9,4,15,1) 125.6707 calculate D2E/DX2 analytically ! ! D38 D(9,4,15,18) -125.8508 calculate D2E/DX2 analytically ! ! D39 D(9,4,15,19) 17.1726 calculate D2E/DX2 analytically ! ! D40 D(17,4,15,1) -125.6079 calculate D2E/DX2 analytically ! ! D41 D(17,4,15,18) -17.1295 calculate D2E/DX2 analytically ! ! D42 D(17,4,15,19) 125.894 calculate D2E/DX2 analytically ! ! D43 D(2,7,11,10) -0.0002 calculate D2E/DX2 analytically ! ! D44 D(2,7,11,14) 179.9979 calculate D2E/DX2 analytically ! ! D45 D(5,7,11,10) -179.9957 calculate D2E/DX2 analytically ! ! D46 D(5,7,11,14) 0.0024 calculate D2E/DX2 analytically ! ! D47 D(3,8,10,11) 0.0024 calculate D2E/DX2 analytically ! ! D48 D(3,8,10,13) -179.9968 calculate D2E/DX2 analytically ! ! D49 D(12,8,10,11) -179.9981 calculate D2E/DX2 analytically ! ! D50 D(12,8,10,13) 0.0027 calculate D2E/DX2 analytically ! ! D51 D(8,10,11,7) 0.0003 calculate D2E/DX2 analytically ! ! D52 D(8,10,11,14) -179.9979 calculate D2E/DX2 analytically ! ! D53 D(13,10,11,7) 179.9995 calculate D2E/DX2 analytically ! ! D54 D(13,10,11,14) 0.0014 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 0.365378 -1.445417 -0.000416 2 6 0 -0.959318 -0.761963 -0.000278 3 6 0 -0.913035 0.656410 -0.000366 4 6 0 0.258804 1.493955 -0.000745 5 1 0 -2.227168 -2.509471 -0.000127 6 1 0 0.477144 -2.118490 -0.875931 7 6 0 -2.186452 -1.421795 -0.000081 8 6 0 -2.094668 1.394662 -0.000147 9 1 0 0.414113 2.159112 0.874116 10 6 0 -3.325842 0.723363 0.000052 11 6 0 -3.371319 -0.671756 0.000082 12 1 0 -2.064504 2.482699 -0.000138 13 1 0 -4.251150 1.298370 0.000171 14 1 0 -4.332099 -1.185282 0.000202 15 16 0 2.271525 0.012871 0.000343 16 1 0 0.477206 -2.119184 0.874421 17 1 0 0.414338 2.158180 -0.876255 18 8 0 3.006986 -0.011225 -1.244870 19 8 0 3.006317 -0.010855 1.246050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490614 0.000000 3 C 2.460085 1.419128 0.000000 4 C 2.941303 2.563784 1.440378 0.000000 5 H 2.802411 2.158988 3.427791 4.712481 0.000000 6 H 1.109975 2.161101 3.224792 3.723356 2.869356 7 C 2.551939 1.393283 2.437320 3.805375 1.088438 8 C 3.757376 2.437222 1.393296 2.355566 3.906381 9 H 3.709422 3.344183 2.187271 1.109926 5.434734 10 C 4.281205 2.794035 2.413736 3.666538 3.414425 11 C 3.815948 2.413687 2.794134 4.227067 2.164781 12 H 4.618920 3.427720 2.158984 2.524951 4.994819 13 H 5.370354 3.883443 3.399283 4.514193 4.312326 14 H 4.704674 3.399243 3.883533 5.315515 2.486807 15 S 2.400000 3.322456 3.248933 2.498931 5.157562 16 H 1.109868 2.161191 3.225205 3.724029 2.868937 17 H 3.708828 3.343875 2.187330 1.109911 5.434346 18 O 3.253255 4.224238 4.166664 3.371338 5.931862 19 O 3.253645 4.224187 4.166547 3.371614 5.931729 6 7 8 9 10 6 H 0.000000 7 C 2.889159 0.000000 8 C 4.441109 2.817952 0.000000 9 H 4.622177 4.511103 2.764544 0.000000 10 C 4.827647 2.428974 1.402295 4.100320 0.000000 11 C 4.203701 1.402308 2.428975 4.807000 1.395860 12 H 5.328971 3.906398 1.088455 2.648126 2.164772 13 H 5.899089 3.415007 2.158631 4.823830 1.089416 14 H 4.976676 2.158643 3.414998 5.871561 2.157656 15 S 2.920678 4.683143 4.579627 2.969816 5.642279 16 H 1.750352 2.888975 4.441455 4.278761 4.827812 17 H 4.277131 4.510877 2.765074 1.750371 4.100678 18 O 3.313123 5.523677 5.436242 3.990420 6.495703 19 O 3.916841 5.523445 5.435856 3.400972 6.495216 11 12 13 14 15 11 C 0.000000 12 H 3.414433 0.000000 13 H 2.157661 2.486776 0.000000 14 H 1.089407 4.312316 2.484971 0.000000 15 S 5.684224 4.990110 6.648142 6.711440 0.000000 16 H 4.203649 5.329397 5.899266 4.976530 2.920488 17 H 4.807047 2.649066 4.824331 5.871591 2.969835 18 O 6.532150 5.786970 7.479686 7.535966 1.446388 19 O 6.531728 5.786538 7.479112 7.535500 1.446467 16 17 18 19 16 H 0.000000 17 H 4.622192 0.000000 18 O 3.915951 3.400591 0.000000 19 O 3.313542 3.990895 2.490920 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 0.365378 -1.445417 -0.000416 2 6 0 -0.959318 -0.761963 -0.000278 3 6 0 -0.913035 0.656410 -0.000366 4 6 0 0.258804 1.493955 -0.000745 5 1 0 -2.227168 -2.509471 -0.000127 6 1 0 0.477144 -2.118490 -0.875931 7 6 0 -2.186452 -1.421795 -0.000081 8 6 0 -2.094668 1.394662 -0.000147 9 1 0 0.414113 2.159112 0.874116 10 6 0 -3.325842 0.723363 0.000052 11 6 0 -3.371319 -0.671756 0.000082 12 1 0 -2.064504 2.482699 -0.000138 13 1 0 -4.251150 1.298370 0.000171 14 1 0 -4.332099 -1.185282 0.000202 15 16 0 2.271525 0.012871 0.000343 16 1 0 0.477206 -2.119184 0.874421 17 1 0 0.414338 2.158180 -0.876255 18 8 0 3.006986 -0.011225 -1.244870 19 8 0 3.006317 -0.010855 1.246050 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4052162 0.5286500 0.4764673 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 325.9029073880 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=1902639. 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) = 0.795483806126E-01 A.U. after 23 cycles NFock= 22 Conv=0.90D-08 -V/T= 1.0023 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=1.37D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=2.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.88D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=8.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.25D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.40D-06 Max=4.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=1.10D-06 Max=1.39D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=2.57D-07 Max=3.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.13D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.83D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.96D-09 Max=4.31D-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 -- -1.18247 -1.10635 -1.08521 -0.99885 -0.98330 Alpha occ. eigenvalues -- -0.87979 -0.84390 -0.78123 -0.74845 -0.72470 Alpha occ. eigenvalues -- -0.62831 -0.58174 -0.57859 -0.56636 -0.55266 Alpha occ. eigenvalues -- -0.55226 -0.53514 -0.52661 -0.51988 -0.51458 Alpha occ. eigenvalues -- -0.46442 -0.45910 -0.45142 -0.44825 -0.44477 Alpha occ. eigenvalues -- -0.39593 -0.35971 -0.34462 -0.32024 Alpha virt. eigenvalues -- -0.08451 -0.00382 0.00421 0.00735 0.05942 Alpha virt. eigenvalues -- 0.08002 0.08971 0.13696 0.14814 0.16772 Alpha virt. eigenvalues -- 0.17476 0.17793 0.17845 0.18782 0.18823 Alpha virt. eigenvalues -- 0.19668 0.20200 0.20874 0.21292 0.21949 Alpha virt. eigenvalues -- 0.22221 0.22294 0.22833 0.24323 0.24550 Alpha virt. eigenvalues -- 0.24575 0.26455 0.29216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.528268 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.935232 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.987200 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.448456 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845215 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837986 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.189422 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.170328 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838932 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151940 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.131198 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849825 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 S 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853001 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853952 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.278673 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838029 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838904 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.711712 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.711727 Mulliken charges: 1 1 C -0.528268 2 C 0.064768 3 C 0.012800 4 C -0.448456 5 H 0.154785 6 H 0.162014 7 C -0.189422 8 C -0.170328 9 H 0.161068 10 C -0.151940 11 C -0.131198 12 H 0.150175 13 H 0.146999 14 H 0.146048 15 S 1.721327 16 H 0.161971 17 H 0.161096 18 O -0.711712 19 O -0.711727 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.204283 2 C 0.064768 3 C 0.012800 4 C -0.126292 7 C -0.034636 8 C -0.020153 10 C -0.004941 11 C 0.014851 15 S 1.721327 18 O -0.711712 19 O -0.711727 APT charges: 1 1 C -0.528268 2 C 0.064768 3 C 0.012800 4 C -0.448456 5 H 0.154785 6 H 0.162014 7 C -0.189422 8 C -0.170328 9 H 0.161068 10 C -0.151940 11 C -0.131198 12 H 0.150175 13 H 0.146999 14 H 0.146048 15 S 1.721327 16 H 0.161971 17 H 0.161096 18 O -0.711712 19 O -0.711727 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.204283 2 C 0.064768 3 C 0.012800 4 C -0.126292 7 C -0.034636 8 C -0.020153 10 C -0.004941 11 C 0.014851 15 S 1.721327 18 O -0.711712 19 O -0.711727 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6656 Y= 0.4960 Z= -0.0017 Tot= 3.6990 N-N= 3.259029073880D+02 E-N=-5.805550579661D+02 KE=-3.393397093683D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 137.428 -7.542 123.091 0.010 -0.004 44.195 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 0.014218940 -0.007687301 -0.000025047 2 6 0.043200052 0.011943336 0.000001509 3 6 0.002339439 -0.003232576 -0.000005017 4 6 0.061546155 0.004882165 0.000019650 5 1 0.000129463 0.000559822 0.000003626 6 1 0.008172983 0.015681597 0.004080069 7 6 -0.000590251 0.000445539 0.000003592 8 6 -0.020326917 -0.003105185 0.000011139 9 1 0.003582228 -0.016105071 -0.003839469 10 6 -0.001028861 0.001011946 0.000001723 11 6 0.000210867 -0.000226861 -0.000003002 12 1 -0.001948242 0.000073936 -0.000001497 13 1 0.000221864 -0.000316033 0.000000202 14 1 0.000305374 0.000135989 0.000000324 15 16 -0.086196937 -0.004811453 0.000004545 16 1 0.008156508 0.015654950 -0.004034701 17 1 0.003586185 -0.016111519 0.003850018 18 8 -0.017772531 0.000606066 0.014416073 19 8 -0.017806317 0.000600651 -0.014483736 ------------------------------------------------------------------- Cartesian Forces: Max 0.086196937 RMS 0.016891587 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071350987 RMS 0.011940568 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 --- -0.05140 -0.01287 -0.00306 0.00290 0.00809 Eigenvalues --- 0.00996 0.01131 0.01233 0.01784 0.01793 Eigenvalues --- 0.01892 0.02453 0.02699 0.02720 0.02793 Eigenvalues --- 0.02855 0.02930 0.03047 0.03542 0.04825 Eigenvalues --- 0.05547 0.05619 0.06112 0.06978 0.08862 Eigenvalues --- 0.10847 0.10949 0.11295 0.11838 0.13326 Eigenvalues --- 0.15034 0.15416 0.16351 0.23824 0.23874 Eigenvalues --- 0.24011 0.25089 0.25644 0.26396 0.26458 Eigenvalues --- 0.27708 0.28094 0.35363 0.42104 0.45165 Eigenvalues --- 0.47438 0.47915 0.51801 0.53780 0.57636 Eigenvalues --- 0.69430 Eigenvectors required to have negative eigenvalues: R10 R3 A31 A6 A4 1 -0.70399 -0.63168 0.17199 0.07701 0.07701 A18 A16 A2 D29 D26 1 0.07185 0.07179 -0.06280 0.05181 0.05180 RFO step: Lambda0=7.150934921D-02 Lambda=-4.45465216D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.273 Iteration 1 RMS(Cart)= 0.04200506 RMS(Int)= 0.00528947 Iteration 2 RMS(Cart)= 0.00756026 RMS(Int)= 0.00053381 Iteration 3 RMS(Cart)= 0.00002008 RMS(Int)= 0.00053365 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81685 -0.02285 0.00000 -0.02106 -0.02103 2.79582 R2 2.09755 -0.01190 0.00000 -0.01251 -0.01251 2.08504 R3 4.53534 -0.07135 0.00000 -0.03181 -0.03199 4.50335 R4 2.09735 -0.01186 0.00000 -0.01167 -0.01167 2.08568 R5 2.68176 0.00202 0.00000 0.00028 0.00052 2.68228 R6 2.63292 0.00187 0.00000 0.00775 0.00776 2.64068 R7 2.72192 0.01047 0.00000 -0.00712 -0.00693 2.71499 R8 2.63295 0.01916 0.00000 0.00967 0.00968 2.64263 R9 2.09746 -0.01218 0.00000 -0.01822 -0.01822 2.07924 R10 4.72230 -0.06679 0.00000 0.25673 0.25665 4.97894 R11 2.09743 -0.01218 0.00000 -0.01894 -0.01894 2.07849 R12 2.05685 -0.00056 0.00000 0.00063 0.00063 2.05748 R13 2.64998 -0.00132 0.00000 -0.00471 -0.00472 2.64525 R14 2.64995 -0.00198 0.00000 -0.00470 -0.00470 2.64525 R15 2.05688 0.00002 0.00000 0.00051 0.00051 2.05739 R16 2.63779 -0.00315 0.00000 0.00069 0.00066 2.63846 R17 2.05870 -0.00036 0.00000 -0.00030 -0.00030 2.05840 R18 2.05868 -0.00033 0.00000 -0.00015 -0.00015 2.05853 R19 2.73328 -0.02146 0.00000 -0.01107 -0.01107 2.72221 R20 2.73343 -0.02153 0.00000 -0.01145 -0.01145 2.72198 A1 1.94721 0.01052 0.00000 0.02295 0.02293 1.97014 A2 2.01222 -0.01575 0.00000 0.02124 0.02122 2.03344 A3 1.94745 0.01051 0.00000 0.01890 0.01916 1.96661 A4 1.86370 -0.00413 0.00000 -0.05475 -0.05447 1.80922 A5 1.81674 0.00389 0.00000 0.03190 0.03000 1.84674 A6 1.86355 -0.00411 0.00000 -0.04377 -0.04434 1.81921 A7 2.01449 0.01737 0.00000 0.04369 0.04378 2.05826 A8 2.17193 -0.01509 0.00000 -0.03581 -0.03591 2.13602 A9 2.09677 -0.00228 0.00000 -0.00788 -0.00788 2.08889 A10 2.22396 -0.01427 0.00000 -0.00701 -0.00679 2.21716 A11 2.09661 -0.00604 0.00000 -0.00410 -0.00417 2.09244 A12 1.96262 0.02031 0.00000 0.01112 0.01096 1.97357 A13 2.05116 0.00462 0.00000 0.02599 0.02401 2.07517 A14 1.88666 -0.01157 0.00000 -0.04070 -0.04058 1.84608 A15 2.05127 0.00463 0.00000 0.03060 0.02782 2.07909 A16 1.81537 -0.00156 0.00000 -0.03025 -0.02970 1.78567 A17 1.81678 0.00413 0.00000 0.04451 0.04241 1.85918 A18 1.81540 -0.00157 0.00000 -0.04648 -0.04628 1.76912 A19 2.10156 -0.00303 0.00000 -0.00683 -0.00684 2.09472 A20 2.08390 0.00583 0.00000 0.01022 0.01024 2.09414 A21 2.09772 -0.00280 0.00000 -0.00338 -0.00340 2.09433 A22 2.08397 0.00315 0.00000 0.00797 0.00801 2.09197 A23 2.10152 0.00043 0.00000 -0.00486 -0.00488 2.09663 A24 2.09770 -0.00358 0.00000 -0.00311 -0.00313 2.09457 A25 2.10257 -0.00117 0.00000 -0.00339 -0.00339 2.09918 A26 2.08638 0.00074 0.00000 0.00209 0.00209 2.08847 A27 2.09423 0.00043 0.00000 0.00130 0.00130 2.09553 A28 2.10255 0.00050 0.00000 -0.00282 -0.00283 2.09973 A29 2.08639 -0.00028 0.00000 0.00193 0.00193 2.08833 A30 2.09424 -0.00023 0.00000 0.00089 0.00089 2.09513 A31 1.28745 0.02422 0.00000 -0.01724 -0.01811 1.26934 A32 1.97518 -0.00882 0.00000 -0.01779 -0.01756 1.95762 A33 1.97552 -0.00882 0.00000 -0.00862 -0.00852 1.96700 A34 2.00319 -0.00835 0.00000 -0.00666 -0.00666 1.99653 A35 2.00341 -0.00836 0.00000 0.00483 0.00463 2.00804 A36 2.07470 0.01205 0.00000 0.02551 0.02529 2.09998 D1 -2.12907 0.00908 0.00000 0.06064 0.06117 -2.06789 D2 1.01252 0.00908 0.00000 0.06517 0.06570 1.07823 D3 0.00051 0.00000 0.00000 0.02176 0.02246 0.02297 D4 -3.14109 0.00000 0.00000 0.02629 0.02699 -3.11410 D5 2.13008 -0.00907 0.00000 -0.00562 -0.00556 2.12452 D6 -1.01151 -0.00907 0.00000 -0.00110 -0.00103 -1.01254 D7 -0.00061 0.00000 0.00000 -0.02384 -0.02365 -0.02426 D8 -1.92911 -0.00059 0.00000 -0.01320 -0.01322 -1.94233 D9 1.92808 0.00058 0.00000 -0.02324 -0.02332 1.90476 D10 2.17322 -0.00039 0.00000 -0.02199 -0.02218 2.15104 D11 0.24472 -0.00098 0.00000 -0.01135 -0.01175 0.23297 D12 -2.18128 0.00019 0.00000 -0.02139 -0.02185 -2.20313 D13 -2.17465 0.00040 0.00000 -0.02898 -0.02815 -2.20280 D14 2.18004 -0.00019 0.00000 -0.01835 -0.01772 2.16232 D15 -0.24596 0.00098 0.00000 -0.02838 -0.02782 -0.27378 D16 0.00015 0.00000 0.00000 0.00130 0.00189 0.00204 D17 -3.14151 0.00000 0.00000 0.00543 0.00574 -3.13577 D18 -3.14144 0.00000 0.00000 -0.00302 -0.00252 3.13923 D19 0.00009 0.00000 0.00000 0.00111 0.00133 0.00142 D20 -0.00012 0.00000 0.00000 -0.00376 -0.00374 -0.00386 D21 3.14155 0.00000 0.00000 -0.00203 -0.00212 3.13944 D22 3.14147 0.00000 0.00000 0.00097 0.00087 -3.14085 D23 -0.00004 0.00000 0.00000 0.00269 0.00249 0.00245 D24 -2.04669 0.00781 0.00000 0.03176 0.03262 -2.01407 D25 -0.00067 0.00001 0.00000 -0.02158 -0.02126 -0.02193 D26 2.04546 -0.00781 0.00000 -0.09300 -0.09409 1.95138 D27 1.09496 0.00781 0.00000 0.02790 0.02899 1.12395 D28 3.14099 0.00000 0.00000 -0.02545 -0.02489 3.11610 D29 -1.09607 -0.00782 0.00000 -0.09687 -0.09771 -1.19378 D30 -0.00009 0.00000 0.00000 -0.00424 -0.00434 -0.00443 D31 3.14151 0.00000 0.00000 -0.00176 -0.00176 3.13975 D32 3.14145 0.00000 0.00000 -0.00069 -0.00100 3.14045 D33 -0.00014 0.00000 0.00000 0.00179 0.00158 0.00144 D34 0.00062 0.00000 0.00000 0.02223 0.02204 0.02266 D35 1.89393 0.00090 0.00000 -0.00325 -0.00332 1.89061 D36 -1.89303 -0.00090 0.00000 0.03928 0.03939 -1.85364 D37 2.19337 -0.00170 0.00000 0.01337 0.01347 2.20683 D38 -2.19651 -0.00080 0.00000 -0.01211 -0.01190 -2.20841 D39 0.29972 -0.00260 0.00000 0.03041 0.03081 0.33053 D40 -2.19227 0.00170 0.00000 0.03507 0.03446 -2.15781 D41 -0.29897 0.00260 0.00000 0.00960 0.00910 -0.28987 D42 2.19726 0.00081 0.00000 0.05212 0.05181 2.24907 D43 0.00000 0.00000 0.00000 -0.00337 -0.00332 -0.00333 D44 3.14156 0.00000 0.00000 -0.00320 -0.00314 3.13842 D45 -3.14152 0.00000 0.00000 -0.00165 -0.00170 3.13997 D46 0.00004 0.00000 0.00000 -0.00148 -0.00151 -0.00147 D47 0.00004 0.00000 0.00000 0.00359 0.00354 0.00358 D48 -3.14154 0.00000 0.00000 0.00362 0.00366 -3.13788 D49 -3.14156 0.00000 0.00000 0.00111 0.00096 -3.14059 D50 0.00005 0.00000 0.00000 0.00115 0.00108 0.00112 D51 0.00000 0.00000 0.00000 0.00023 0.00030 0.00030 D52 -3.14156 0.00000 0.00000 0.00006 0.00011 -3.14144 D53 3.14158 0.00000 0.00000 0.00019 0.00018 -3.14142 D54 0.00002 0.00000 0.00000 0.00003 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.071351 0.000450 NO RMS Force 0.011941 0.000300 NO Maximum Displacement 0.201416 0.001800 NO RMS Displacement 0.047538 0.001200 NO Predicted change in Energy= 5.874843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358391 -1.423877 -0.015009 2 6 0 -0.942664 -0.719537 -0.008543 3 6 0 -0.930300 0.699814 -0.009157 4 6 0 0.224059 1.555105 -0.017809 5 1 0 -2.178415 -2.489609 0.004618 6 1 0 0.500244 -2.054762 -0.909019 7 6 0 -2.162591 -1.400954 0.003383 8 6 0 -2.136538 1.407198 0.003876 9 1 0 0.411616 2.203933 0.850796 10 6 0 -3.351812 0.712575 0.012106 11 6 0 -3.364576 -0.683578 0.011678 12 1 0 -2.131598 2.495910 0.005186 13 1 0 -4.289469 1.266866 0.018740 14 1 0 -4.312486 -1.220293 0.017957 15 16 0 2.308932 -0.055323 0.023330 16 1 0 0.482161 -2.097064 0.850808 17 1 0 0.435248 2.160224 -0.911672 18 8 0 3.039136 -0.115004 -1.216978 19 8 0 3.006920 -0.117440 1.281793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479486 0.000000 3 C 2.484113 1.419404 0.000000 4 C 2.982010 2.556427 1.436712 0.000000 5 H 2.751645 2.158798 3.424967 4.704476 0.000000 6 H 1.103356 2.162329 3.231701 3.728494 2.863396 7 C 2.521153 1.397389 2.435554 3.799320 1.088771 8 C 3.773594 2.438952 1.398418 2.365326 3.897032 9 H 3.730074 3.334548 2.191491 1.100286 5.427118 10 C 4.281444 2.802742 2.421639 3.673908 3.410410 11 C 3.795950 2.422264 2.799983 4.229760 2.160735 12 H 4.643833 3.428243 2.160853 2.536683 4.985739 13 H 5.370646 3.891997 3.406808 4.522869 4.309043 14 H 4.675428 3.406928 3.889309 5.318303 2.483063 15 S 2.383070 3.318896 3.326246 2.634742 5.105133 16 H 1.103693 2.160136 3.249170 3.762904 2.819360 17 H 3.695360 3.317725 2.193639 1.099891 5.412186 18 O 3.216252 4.204820 4.228379 3.485963 5.861219 19 O 3.225396 4.198417 4.223288 3.497240 5.843463 6 7 8 9 10 6 H 0.000000 7 C 2.889746 0.000000 8 C 4.446477 2.808272 0.000000 9 H 4.608827 4.509973 2.800920 0.000000 10 C 4.831662 2.425144 1.399806 4.134119 0.000000 11 C 4.202935 1.399808 2.424764 4.827159 1.396212 12 H 5.335820 3.896987 1.088724 2.695969 2.160845 13 H 5.902143 3.411907 2.157550 4.865245 1.089259 14 H 4.971719 2.157521 3.411547 5.893732 2.158450 15 S 2.852785 4.669651 4.679909 3.064106 5.712601 16 H 1.760429 2.863112 4.455864 4.301575 4.826679 17 H 4.215487 4.502008 2.831848 1.763168 4.158229 18 O 3.209902 5.495536 5.531292 4.069032 6.560469 19 O 3.851792 5.477736 5.514776 3.508580 6.537163 11 12 13 14 15 11 C 0.000000 12 H 3.410194 0.000000 13 H 2.158636 2.483372 0.000000 14 H 1.089328 4.308897 2.487265 0.000000 15 S 5.708199 5.121272 6.729569 6.723121 0.000000 16 H 4.183236 5.351843 5.897187 4.944796 2.861908 17 H 4.835126 2.746272 4.897622 5.901955 3.048536 18 O 6.545258 5.920056 7.559433 7.536119 1.440530 19 O 6.521478 5.904549 7.533187 7.509146 1.440408 16 17 18 19 16 H 0.000000 17 H 4.607932 0.000000 18 O 3.839587 3.471327 0.000000 19 O 3.237139 4.075849 2.498980 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 0.387036 -1.396897 -0.026175 2 6 0 -0.930301 -0.723566 -0.014911 3 6 0 -0.951538 0.695679 -0.013364 4 6 0 0.182224 1.578070 -0.023981 5 1 0 -2.123767 -2.522414 -0.000970 6 1 0 0.541202 -2.022923 -0.921562 7 6 0 -2.133719 -1.433689 -0.000565 8 6 0 -2.174139 1.374289 0.004201 9 1 0 0.356877 2.229870 0.845089 10 6 0 -3.372602 0.651079 0.014819 11 6 0 -3.352318 -0.744983 0.012266 12 1 0 -2.194965 2.462810 0.007182 13 1 0 -4.323093 1.183007 0.024982 14 1 0 -4.287237 -1.303996 0.020415 15 16 0 2.304740 0.017391 0.008725 16 1 0 0.529202 -2.068247 0.838243 17 1 0 0.376451 2.189341 -0.917504 18 8 0 3.032572 -0.023152 -1.233750 19 8 0 3.007632 -0.030047 1.265096 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3891436 0.5222100 0.4709572 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 325.2965006296 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000864 0.000491 -0.006508 Ang= -0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.853653794090E-01 A.U. after 19 cycles NFock= 18 Conv=0.67D-08 -V/T= 1.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020258442 -0.004862224 0.000267747 2 6 0.034152686 0.010374475 -0.000136514 3 6 0.001578992 -0.002725722 0.000078743 4 6 0.050507246 0.003326343 -0.000119625 5 1 0.000097329 0.000394788 -0.000010990 6 1 0.006535776 0.012884945 0.003018775 7 6 -0.000767325 0.000274712 0.000316413 8 6 -0.015578862 -0.003337223 0.000476402 9 1 0.002578203 -0.013472279 -0.002107271 10 6 -0.000742953 0.001055506 0.000011557 11 6 0.000195989 -0.000464930 0.000013304 12 1 -0.001368786 0.000014075 0.000007580 13 1 0.000166138 -0.000262540 -0.000023643 14 1 0.000223432 0.000125820 -0.000025302 15 16 -0.079628979 -0.003956861 -0.001512374 16 1 0.006445396 0.012582976 -0.002526041 17 1 0.002881856 -0.013853419 0.002601509 18 8 -0.013841725 0.000949675 0.010444440 19 8 -0.013692856 0.000951884 -0.010774708 ------------------------------------------------------------------- Cartesian Forces: Max 0.079628979 RMS 0.014706244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065244303 RMS 0.010136760 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 --- -0.05331 -0.01244 -0.00337 0.00290 0.00809 Eigenvalues --- 0.00996 0.01131 0.01233 0.01783 0.01792 Eigenvalues --- 0.01892 0.02452 0.02699 0.02720 0.02793 Eigenvalues --- 0.02878 0.02928 0.03047 0.03540 0.04819 Eigenvalues --- 0.05526 0.05618 0.06120 0.06969 0.08862 Eigenvalues --- 0.10847 0.10949 0.11294 0.11830 0.13311 Eigenvalues --- 0.15033 0.15413 0.16350 0.23824 0.23874 Eigenvalues --- 0.24004 0.25089 0.25650 0.26396 0.26458 Eigenvalues --- 0.27708 0.28094 0.35360 0.42097 0.45165 Eigenvalues --- 0.47427 0.47918 0.51800 0.53779 0.57630 Eigenvalues --- 0.69424 Eigenvectors required to have negative eigenvalues: R10 R3 A31 A4 A6 1 0.71370 0.62093 -0.16933 -0.07948 -0.07822 A18 A16 A2 D29 D26 1 -0.07452 -0.06914 0.06697 -0.06204 -0.06137 RFO step: Lambda0=5.954353026D-02 Lambda=-3.72221612D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.285 Iteration 1 RMS(Cart)= 0.04295907 RMS(Int)= 0.00550900 Iteration 2 RMS(Cart)= 0.00786818 RMS(Int)= 0.00053249 Iteration 3 RMS(Cart)= 0.00002164 RMS(Int)= 0.00053231 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79582 -0.01695 0.00000 -0.01641 -0.01633 2.77950 R2 2.08504 -0.00897 0.00000 -0.01036 -0.01036 2.07468 R3 4.50335 -0.06524 0.00000 -0.04521 -0.04535 4.45800 R4 2.08568 -0.00893 0.00000 -0.00913 -0.00913 2.07655 R5 2.68228 0.00172 0.00000 0.00081 0.00106 2.68334 R6 2.64068 0.00176 0.00000 0.00752 0.00753 2.64821 R7 2.71499 0.00836 0.00000 -0.00713 -0.00696 2.70803 R8 2.64263 0.01440 0.00000 0.00824 0.00825 2.65088 R9 2.07924 -0.00917 0.00000 -0.01470 -0.01470 2.06454 R10 4.97894 -0.05646 0.00000 0.25928 0.25914 5.23808 R11 2.07849 -0.00918 0.00000 -0.01602 -0.01602 2.06247 R12 2.05748 -0.00040 0.00000 0.00073 0.00073 2.05820 R13 2.64525 -0.00111 0.00000 -0.00445 -0.00446 2.64080 R14 2.64525 -0.00161 0.00000 -0.00444 -0.00445 2.64080 R15 2.05739 0.00001 0.00000 0.00055 0.00055 2.05794 R16 2.63846 -0.00227 0.00000 0.00095 0.00094 2.63939 R17 2.05840 -0.00028 0.00000 -0.00027 -0.00027 2.05813 R18 2.05853 -0.00026 0.00000 -0.00010 -0.00010 2.05844 R19 2.72221 -0.01605 0.00000 -0.00842 -0.00842 2.71378 R20 2.72198 -0.01609 0.00000 -0.00882 -0.00882 2.71315 A1 1.97014 0.00804 0.00000 0.01987 0.01989 1.99003 A2 2.03344 -0.01289 0.00000 0.02507 0.02507 2.05851 A3 1.96661 0.00799 0.00000 0.01377 0.01405 1.98066 A4 1.80922 -0.00331 0.00000 -0.05370 -0.05337 1.75585 A5 1.84674 0.00303 0.00000 0.02980 0.02807 1.87481 A6 1.81921 -0.00311 0.00000 -0.04164 -0.04219 1.77703 A7 2.05826 0.01392 0.00000 0.04069 0.04081 2.09908 A8 2.13602 -0.01204 0.00000 -0.03284 -0.03296 2.10306 A9 2.08889 -0.00187 0.00000 -0.00787 -0.00789 2.08100 A10 2.21716 -0.01140 0.00000 -0.00650 -0.00632 2.21085 A11 2.09244 -0.00462 0.00000 -0.00322 -0.00327 2.08917 A12 1.97357 0.01602 0.00000 0.00970 0.00957 1.98314 A13 2.07517 0.00299 0.00000 0.01942 0.01753 2.09270 A14 1.84608 -0.00985 0.00000 -0.04131 -0.04124 1.80484 A15 2.07909 0.00319 0.00000 0.02667 0.02361 2.10270 A16 1.78567 -0.00113 0.00000 -0.02495 -0.02444 1.76123 A17 1.85918 0.00373 0.00000 0.04151 0.03947 1.89865 A18 1.76912 -0.00146 0.00000 -0.04957 -0.04939 1.71973 A19 2.09472 -0.00237 0.00000 -0.00637 -0.00638 2.08834 A20 2.09414 0.00455 0.00000 0.00955 0.00958 2.10372 A21 2.09433 -0.00218 0.00000 -0.00319 -0.00320 2.09113 A22 2.09197 0.00259 0.00000 0.00732 0.00735 2.09932 A23 2.09663 0.00011 0.00000 -0.00488 -0.00489 2.09174 A24 2.09457 -0.00270 0.00000 -0.00245 -0.00247 2.09211 A25 2.09918 -0.00096 0.00000 -0.00327 -0.00327 2.09592 A26 2.08847 0.00062 0.00000 0.00213 0.00213 2.09060 A27 2.09553 0.00033 0.00000 0.00113 0.00113 2.09666 A28 2.09973 0.00031 0.00000 -0.00254 -0.00254 2.09719 A29 2.08833 -0.00015 0.00000 0.00187 0.00187 2.09020 A30 2.09513 -0.00015 0.00000 0.00067 0.00067 2.09580 A31 1.26934 0.02022 0.00000 -0.01896 -0.01986 1.24947 A32 1.95762 -0.00749 0.00000 -0.01882 -0.01856 1.93907 A33 1.96700 -0.00744 0.00000 -0.00773 -0.00763 1.95937 A34 1.99653 -0.00674 0.00000 -0.00750 -0.00755 1.98898 A35 2.00804 -0.00671 0.00000 0.00731 0.00708 2.01512 A36 2.09998 0.01004 0.00000 0.02407 0.02381 2.12380 D1 -2.06789 0.00792 0.00000 0.06242 0.06286 -2.00504 D2 1.07823 0.00795 0.00000 0.06801 0.06848 1.14671 D3 0.02297 0.00003 0.00000 0.02505 0.02578 0.04875 D4 -3.11410 0.00006 0.00000 0.03064 0.03141 -3.08269 D5 2.12452 -0.00764 0.00000 -0.00081 -0.00068 2.12385 D6 -1.01254 -0.00761 0.00000 0.00479 0.00495 -1.00759 D7 -0.02426 -0.00014 0.00000 -0.02520 -0.02500 -0.04926 D8 -1.94233 -0.00062 0.00000 -0.01435 -0.01437 -1.95671 D9 1.90476 0.00047 0.00000 -0.02207 -0.02216 1.88260 D10 2.15104 -0.00060 0.00000 -0.02514 -0.02533 2.12572 D11 0.23297 -0.00108 0.00000 -0.01430 -0.01470 0.21827 D12 -2.20313 0.00002 0.00000 -0.02202 -0.02249 -2.22561 D13 -2.20280 0.00040 0.00000 -0.02683 -0.02598 -2.22877 D14 2.16232 -0.00008 0.00000 -0.01599 -0.01535 2.14696 D15 -0.27378 0.00102 0.00000 -0.02371 -0.02314 -0.29692 D16 0.00204 0.00000 0.00000 0.00209 0.00274 0.00478 D17 -3.13577 0.00005 0.00000 0.00733 0.00767 -3.12810 D18 3.13923 -0.00005 0.00000 -0.00342 -0.00289 3.13634 D19 0.00142 -0.00001 0.00000 0.00182 0.00204 0.00347 D20 -0.00386 0.00000 0.00000 -0.00480 -0.00478 -0.00864 D21 3.13944 0.00004 0.00000 -0.00260 -0.00269 3.13675 D22 -3.14085 -0.00001 0.00000 0.00077 0.00067 -3.14018 D23 0.00245 0.00003 0.00000 0.00297 0.00276 0.00521 D24 -2.01407 0.00694 0.00000 0.02917 0.02983 -1.98424 D25 -0.02193 -0.00003 0.00000 -0.02194 -0.02155 -0.04348 D26 1.95138 -0.00728 0.00000 -0.10023 -0.10119 1.85019 D27 1.12395 0.00686 0.00000 0.02421 0.02514 1.14909 D28 3.11610 -0.00011 0.00000 -0.02690 -0.02625 3.08985 D29 -1.19378 -0.00736 0.00000 -0.10519 -0.10589 -1.29967 D30 -0.00443 -0.00003 0.00000 -0.00551 -0.00561 -0.01004 D31 3.13975 -0.00002 0.00000 -0.00208 -0.00208 3.13768 D32 3.14045 0.00006 0.00000 -0.00093 -0.00126 3.13918 D33 0.00144 0.00007 0.00000 0.00250 0.00227 0.00371 D34 0.02266 0.00027 0.00000 0.02323 0.02304 0.04570 D35 1.89061 0.00085 0.00000 -0.00352 -0.00354 1.88707 D36 -1.85364 -0.00054 0.00000 0.04061 0.04081 -1.81283 D37 2.20683 -0.00147 0.00000 0.01365 0.01362 2.22045 D38 -2.20841 -0.00090 0.00000 -0.01310 -0.01296 -2.22137 D39 0.33053 -0.00228 0.00000 0.03103 0.03138 0.36192 D40 -2.15781 0.00173 0.00000 0.03542 0.03471 -2.12310 D41 -0.28987 0.00231 0.00000 0.00867 0.00813 -0.28174 D42 2.24907 0.00092 0.00000 0.05280 0.05248 2.30155 D43 -0.00333 -0.00003 0.00000 -0.00410 -0.00405 -0.00738 D44 3.13842 -0.00004 0.00000 -0.00401 -0.00394 3.13448 D45 3.13997 0.00001 0.00000 -0.00190 -0.00196 3.13801 D46 -0.00147 0.00000 0.00000 -0.00181 -0.00184 -0.00332 D47 0.00358 0.00004 0.00000 0.00442 0.00437 0.00796 D48 -3.13788 0.00003 0.00000 0.00470 0.00474 -3.13314 D49 -3.14059 0.00003 0.00000 0.00099 0.00083 -3.13976 D50 0.00112 0.00002 0.00000 0.00127 0.00120 0.00232 D51 0.00030 -0.00001 0.00000 0.00039 0.00047 0.00077 D52 -3.14144 0.00000 0.00000 0.00030 0.00036 -3.14109 D53 -3.14142 0.00000 0.00000 0.00011 0.00010 -3.14132 D54 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.065244 0.000450 NO RMS Force 0.010137 0.000300 NO Maximum Displacement 0.210753 0.001800 NO RMS Displacement 0.048652 0.001200 NO Predicted change in Energy= 4.512656D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355839 -1.398334 -0.031169 2 6 0 -0.925730 -0.676656 -0.018761 3 6 0 -0.947671 0.743139 -0.020054 4 6 0 0.188220 1.616635 -0.038164 5 1 0 -2.128789 -2.468930 0.009210 6 1 0 0.528880 -1.986206 -0.942100 7 6 0 -2.137658 -1.379814 0.006719 8 6 0 -2.176415 1.419294 0.008302 9 1 0 0.401090 2.251254 0.825269 10 6 0 -3.375403 0.701663 0.025612 11 6 0 -3.355629 -0.694903 0.024351 12 1 0 -2.195956 2.508132 0.011074 13 1 0 -4.324916 1.234954 0.039618 14 1 0 -4.290284 -1.254166 0.037368 15 16 0 2.341347 -0.126869 0.048612 16 1 0 0.486451 -2.073566 0.825860 17 1 0 0.455262 2.158645 -0.947064 18 8 0 3.065645 -0.221123 -1.187840 19 8 0 3.001972 -0.228966 1.319240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470847 0.000000 3 C 2.507023 1.419964 0.000000 4 C 3.019632 2.549597 1.433029 0.000000 5 H 2.705768 2.158791 3.422467 4.697085 0.000000 6 H 1.097876 2.164109 3.237235 3.730095 2.863777 7 C 2.493854 1.401375 2.433868 3.793472 1.089155 8 C 3.788522 2.440892 1.402784 2.373311 3.888516 9 H 3.749003 3.323476 2.192747 1.092507 5.417229 10 C 4.281983 2.811162 2.428516 3.679763 3.406901 11 C 3.777948 2.430350 2.805031 4.231546 2.156974 12 H 4.666253 3.428883 2.162033 2.545877 4.977516 13 H 5.371096 3.900272 3.413389 4.529915 4.306118 14 H 4.648864 3.414219 3.894301 5.320169 2.479618 15 S 2.359074 3.313698 3.402832 2.771875 5.046673 16 H 1.098862 2.158472 3.272018 3.801718 2.768160 17 H 3.674350 3.287525 2.198005 1.091415 5.385743 18 O 3.172817 4.183938 4.289549 3.602594 5.785128 19 O 3.192655 4.173430 4.282333 3.628496 5.749637 6 7 8 9 10 6 H 0.000000 7 C 2.894546 0.000000 8 C 4.451889 2.799377 0.000000 9 H 4.593037 4.505543 2.828979 0.000000 10 C 4.837823 2.421758 1.397450 4.159637 0.000000 11 C 4.206055 1.397450 2.420875 4.840893 1.396707 12 H 5.341568 3.888386 1.089017 2.733778 2.157462 13 H 5.907536 3.409133 2.156622 4.897473 1.089114 14 H 4.971879 2.156507 3.408325 5.909123 2.159261 15 S 2.779151 4.651141 4.775188 3.165954 5.776524 16 H 1.770625 2.835178 4.467587 4.325662 4.822470 17 H 4.145508 4.489280 2.895702 1.775578 4.212231 18 O 3.100175 5.462958 5.621470 4.155131 6.618996 19 O 3.783878 5.427980 5.590261 3.627683 6.573466 11 12 13 14 15 11 C 0.000000 12 H 3.406531 0.000000 13 H 2.159653 2.480780 0.000000 14 H 1.089277 4.306018 2.489361 0.000000 15 S 5.725276 5.247071 6.803948 6.726771 0.000000 16 H 4.159893 5.371326 5.891836 4.910228 2.798996 17 H 4.858938 2.840621 4.967580 5.927613 3.126062 18 O 6.551842 6.047369 7.631986 7.528480 1.436073 19 O 6.504839 6.018427 7.580487 7.474706 1.435739 16 17 18 19 16 H 0.000000 17 H 4.588665 0.000000 18 O 3.760156 3.540533 0.000000 19 O 3.158135 4.162037 2.507901 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 0.412717 -1.342560 -0.056811 2 6 0 -0.901942 -0.683388 -0.033202 3 6 0 -0.992062 0.733698 -0.026620 4 6 0 0.100434 1.660863 -0.046398 5 1 0 -2.017335 -2.531536 -0.008197 6 1 0 0.608398 -1.916710 -0.971903 7 6 0 -2.078524 -1.444107 -0.004693 8 6 0 -2.251677 1.349858 0.012389 9 1 0 0.287684 2.300498 0.819266 10 6 0 -3.414687 0.575347 0.032576 11 6 0 -3.327861 -0.818630 0.023580 12 1 0 -2.323479 2.436469 0.021216 13 1 0 -4.388620 1.062304 0.054874 14 1 0 -4.234481 -1.422229 0.038840 15 16 0 2.335298 0.022436 0.018656 16 1 0 0.580686 -2.015165 0.795765 17 1 0 0.335745 2.219783 -0.953825 18 8 0 3.055952 -0.030489 -1.222377 19 8 0 3.007578 -0.054370 1.284944 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3714910 0.5164878 0.4660590 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 324.7796314494 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.002185 0.000516 -0.006704 Ang= -0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.898582641756E-01 A.U. after 20 cycles NFock= 19 Conv=0.42D-08 -V/T= 1.0026 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 0.024201333 -0.002420782 0.000696783 2 6 0.026698800 0.008502720 -0.000573055 3 6 0.001217838 -0.002357627 -0.000102157 4 6 0.039987468 0.002294752 -0.000253829 5 1 0.000047200 0.000255918 -0.000043059 6 1 0.005108259 0.010528536 0.002023387 7 6 -0.001120820 0.000129015 0.000977662 8 6 -0.012044472 -0.003254391 0.001304452 9 1 0.001517588 -0.010555843 -0.000821938 10 6 -0.000444306 0.001240349 0.000022784 11 6 0.000278695 -0.000766416 0.000044844 12 1 -0.000941014 -0.000011676 0.000000237 13 1 0.000115418 -0.000217278 -0.000079968 14 1 0.000150297 0.000108828 -0.000085932 15 16 -0.071191926 -0.002917150 -0.002658763 16 1 0.004648430 0.009536118 -0.001482711 17 1 0.002813873 -0.011999867 0.001478783 18 8 -0.010605326 0.000963916 0.007270293 19 8 -0.010437335 0.000940879 -0.007717815 ------------------------------------------------------------------- Cartesian Forces: Max 0.071191926 RMS 0.012632278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058437795 RMS 0.008477447 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 --- -0.05534 -0.01017 -0.00455 0.00290 0.00808 Eigenvalues --- 0.00994 0.01131 0.01233 0.01780 0.01788 Eigenvalues --- 0.01891 0.02451 0.02699 0.02720 0.02793 Eigenvalues --- 0.02902 0.02933 0.03047 0.03536 0.04801 Eigenvalues --- 0.05468 0.05615 0.06121 0.06946 0.08858 Eigenvalues --- 0.10846 0.10949 0.11291 0.11798 0.13282 Eigenvalues --- 0.15031 0.15409 0.16348 0.23823 0.23873 Eigenvalues --- 0.23987 0.25088 0.25662 0.26395 0.26458 Eigenvalues --- 0.27707 0.28094 0.35342 0.42077 0.45165 Eigenvalues --- 0.47396 0.47922 0.51798 0.53778 0.57621 Eigenvalues --- 0.69414 Eigenvectors required to have negative eigenvalues: R10 R3 A31 A4 A18 1 -0.71040 -0.62291 0.16714 0.08246 0.08139 A6 D29 D26 A2 A16 1 0.07751 0.07714 0.07478 -0.06846 0.06344 RFO step: Lambda0=4.755207407D-02 Lambda=-3.14780028D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.303 Iteration 1 RMS(Cart)= 0.04446231 RMS(Int)= 0.00559444 Iteration 2 RMS(Cart)= 0.00796004 RMS(Int)= 0.00053143 Iteration 3 RMS(Cart)= 0.00002222 RMS(Int)= 0.00053125 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77950 -0.01238 0.00000 -0.01289 -0.01274 2.76676 R2 2.07468 -0.00651 0.00000 -0.00811 -0.00811 2.06657 R3 4.45800 -0.05844 0.00000 -0.05630 -0.05638 4.40162 R4 2.07655 -0.00646 0.00000 -0.00608 -0.00608 2.07046 R5 2.68334 0.00155 0.00000 0.00132 0.00159 2.68493 R6 2.64821 0.00185 0.00000 0.00829 0.00830 2.65651 R7 2.70803 0.00668 0.00000 -0.00703 -0.00690 2.70113 R8 2.65088 0.01089 0.00000 0.00794 0.00794 2.65882 R9 2.06454 -0.00649 0.00000 -0.01006 -0.01006 2.05448 R10 5.23808 -0.04630 0.00000 0.26016 0.25996 5.49805 R11 2.06247 -0.00650 0.00000 -0.01247 -0.01247 2.05001 R12 2.05820 -0.00026 0.00000 0.00086 0.00086 2.05906 R13 2.64080 -0.00099 0.00000 -0.00494 -0.00495 2.63585 R14 2.64080 -0.00140 0.00000 -0.00503 -0.00504 2.63576 R15 2.05794 0.00001 0.00000 0.00060 0.00060 2.05854 R16 2.63939 -0.00145 0.00000 0.00191 0.00189 2.64128 R17 2.05813 -0.00021 0.00000 -0.00025 -0.00025 2.05787 R18 2.05844 -0.00019 0.00000 -0.00001 -0.00001 2.05843 R19 2.71378 -0.01167 0.00000 -0.00614 -0.00614 2.70764 R20 2.71315 -0.01170 0.00000 -0.00666 -0.00666 2.70650 A1 1.99003 0.00589 0.00000 0.01751 0.01764 2.00766 A2 2.05851 -0.01010 0.00000 0.02913 0.02916 2.08767 A3 1.98066 0.00565 0.00000 0.00629 0.00658 1.98724 A4 1.75585 -0.00258 0.00000 -0.05222 -0.05186 1.70400 A5 1.87481 0.00236 0.00000 0.02666 0.02523 1.90004 A6 1.77703 -0.00213 0.00000 -0.03596 -0.03646 1.74056 A7 2.09908 0.01093 0.00000 0.03772 0.03789 2.13697 A8 2.10306 -0.00936 0.00000 -0.02948 -0.02964 2.07342 A9 2.08100 -0.00158 0.00000 -0.00831 -0.00834 2.07266 A10 2.21085 -0.00901 0.00000 -0.00656 -0.00643 2.20442 A11 2.08917 -0.00351 0.00000 -0.00244 -0.00249 2.08668 A12 1.98314 0.01252 0.00000 0.00895 0.00884 1.99198 A13 2.09270 0.00159 0.00000 0.01087 0.00935 2.10205 A14 1.80484 -0.00831 0.00000 -0.04112 -0.04111 1.76373 A15 2.10270 0.00217 0.00000 0.02442 0.02092 2.12361 A16 1.76123 -0.00053 0.00000 -0.01399 -0.01361 1.74762 A17 1.89865 0.00330 0.00000 0.03744 0.03557 1.93422 A18 1.71973 -0.00158 0.00000 -0.05775 -0.05753 1.66220 A19 2.08834 -0.00181 0.00000 -0.00614 -0.00616 2.08218 A20 2.10372 0.00351 0.00000 0.00921 0.00924 2.11296 A21 2.09113 -0.00170 0.00000 -0.00308 -0.00309 2.08803 A22 2.09932 0.00212 0.00000 0.00689 0.00691 2.10623 A23 2.09174 -0.00009 0.00000 -0.00509 -0.00511 2.08664 A24 2.09211 -0.00203 0.00000 -0.00182 -0.00184 2.09027 A25 2.09592 -0.00075 0.00000 -0.00325 -0.00325 2.09266 A26 2.09060 0.00051 0.00000 0.00251 0.00251 2.09311 A27 2.09666 0.00024 0.00000 0.00074 0.00074 2.09741 A28 2.09719 0.00021 0.00000 -0.00218 -0.00218 2.09501 A29 2.09020 -0.00009 0.00000 0.00200 0.00200 2.09220 A30 2.09580 -0.00012 0.00000 0.00018 0.00018 2.09597 A31 1.24947 0.01646 0.00000 -0.02134 -0.02226 1.22721 A32 1.93907 -0.00632 0.00000 -0.02205 -0.02177 1.91730 A33 1.95937 -0.00619 0.00000 -0.00650 -0.00641 1.95296 A34 1.98898 -0.00536 0.00000 -0.01044 -0.01063 1.97835 A35 2.01512 -0.00517 0.00000 0.01195 0.01168 2.02680 A36 2.12380 0.00825 0.00000 0.02370 0.02338 2.14717 D1 -2.00504 0.00677 0.00000 0.06328 0.06360 -1.94144 D2 1.14671 0.00685 0.00000 0.07148 0.07186 1.21857 D3 0.04875 0.00023 0.00000 0.02880 0.02956 0.07831 D4 -3.08269 0.00031 0.00000 0.03700 0.03782 -3.04487 D5 2.12385 -0.00589 0.00000 0.00747 0.00767 2.13152 D6 -1.00759 -0.00581 0.00000 0.01567 0.01593 -0.99166 D7 -0.04926 -0.00035 0.00000 -0.02658 -0.02640 -0.07566 D8 -1.95671 -0.00068 0.00000 -0.01373 -0.01378 -1.97048 D9 1.88260 0.00034 0.00000 -0.01880 -0.01890 1.86369 D10 2.12572 -0.00082 0.00000 -0.02732 -0.02749 2.09823 D11 0.21827 -0.00115 0.00000 -0.01447 -0.01486 0.20340 D12 -2.22561 -0.00012 0.00000 -0.01954 -0.01999 -2.24561 D13 -2.22877 0.00033 0.00000 -0.02441 -0.02360 -2.25237 D14 2.14696 0.00000 0.00000 -0.01156 -0.01098 2.13599 D15 -0.29692 0.00103 0.00000 -0.01663 -0.01610 -0.31302 D16 0.00478 0.00000 0.00000 0.00239 0.00310 0.00788 D17 -3.12810 0.00013 0.00000 0.01067 0.01104 -3.11706 D18 3.13634 -0.00013 0.00000 -0.00583 -0.00528 3.13106 D19 0.00347 0.00000 0.00000 0.00245 0.00266 0.00613 D20 -0.00864 -0.00004 0.00000 -0.00717 -0.00712 -0.01576 D21 3.13675 0.00007 0.00000 -0.00356 -0.00361 3.13314 D22 -3.14018 -0.00003 0.00000 0.00068 0.00056 -3.13962 D23 0.00521 0.00008 0.00000 0.00428 0.00406 0.00927 D24 -1.98424 0.00569 0.00000 0.01988 0.02029 -1.96395 D25 -0.04348 -0.00011 0.00000 -0.02155 -0.02111 -0.06460 D26 1.85019 -0.00692 0.00000 -0.11123 -0.11210 1.73809 D27 1.14909 0.00550 0.00000 0.01199 0.01268 1.16177 D28 3.08985 -0.00030 0.00000 -0.02944 -0.02873 3.06112 D29 -1.29967 -0.00711 0.00000 -0.11913 -0.11971 -1.41937 D30 -0.01004 -0.00009 0.00000 -0.00775 -0.00784 -0.01788 D31 3.13768 -0.00004 0.00000 -0.00253 -0.00253 3.13515 D32 3.13918 0.00011 0.00000 -0.00043 -0.00076 3.13842 D33 0.00371 0.00017 0.00000 0.00479 0.00455 0.00827 D34 0.04570 0.00057 0.00000 0.02396 0.02379 0.06949 D35 1.88707 0.00077 0.00000 -0.00621 -0.00606 1.88101 D36 -1.81283 -0.00007 0.00000 0.04224 0.04262 -1.77021 D37 2.22045 -0.00121 0.00000 0.01364 0.01335 2.23380 D38 -2.22137 -0.00101 0.00000 -0.01653 -0.01649 -2.23786 D39 0.36192 -0.00186 0.00000 0.03192 0.03219 0.39410 D40 -2.12310 0.00169 0.00000 0.03420 0.03323 -2.08987 D41 -0.28174 0.00190 0.00000 0.00402 0.00339 -0.27835 D42 2.30155 0.00105 0.00000 0.05248 0.05206 2.35362 D43 -0.00738 -0.00009 0.00000 -0.00581 -0.00576 -0.01314 D44 3.13448 -0.00012 0.00000 -0.00602 -0.00596 3.12852 D45 3.13801 0.00001 0.00000 -0.00219 -0.00223 3.13578 D46 -0.00332 -0.00001 0.00000 -0.00241 -0.00243 -0.00575 D47 0.00796 0.00011 0.00000 0.00630 0.00624 0.01419 D48 -3.13314 0.00010 0.00000 0.00694 0.00697 -3.12618 D49 -3.13976 0.00006 0.00000 0.00107 0.00090 -3.13886 D50 0.00232 0.00005 0.00000 0.00170 0.00163 0.00395 D51 0.00077 -0.00001 0.00000 0.00048 0.00056 0.00133 D52 -3.14109 0.00001 0.00000 0.00070 0.00076 -3.14033 D53 -3.14132 -0.00001 0.00000 -0.00016 -0.00017 -3.14149 D54 0.00001 0.00002 0.00000 0.00006 0.00003 0.00004 Item Value Threshold Converged? Maximum Force 0.058438 0.000450 NO RMS Force 0.008477 0.000300 NO Maximum Displacement 0.222867 0.001800 NO RMS Displacement 0.050111 0.001200 NO Predicted change in Energy= 2.913873D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.358071 -1.368573 -0.049149 2 6 0 -0.907927 -0.633350 -0.031832 3 6 0 -0.964879 0.786311 -0.034088 4 6 0 0.151893 1.678037 -0.061809 5 1 0 -2.078180 -2.447460 0.014383 6 1 0 0.564155 -1.913318 -0.974732 7 6 0 -2.111561 -1.358371 0.010434 8 6 0 -2.214640 1.430885 0.013209 9 1 0 0.377991 2.304463 0.797516 10 6 0 -3.396506 0.690718 0.040758 11 6 0 -3.344112 -0.706005 0.038549 12 1 0 -2.258022 2.519345 0.017578 13 1 0 -4.357563 1.202344 0.062778 14 1 0 -4.265216 -1.287100 0.058823 15 16 0 2.369303 -0.200465 0.076659 16 1 0 0.486447 -2.050080 0.799084 17 1 0 0.480278 2.151270 -0.981071 18 8 0 3.083933 -0.327565 -1.158705 19 8 0 2.992790 -0.346902 1.357699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464104 0.000000 3 C 2.528625 1.420805 0.000000 4 C 3.053604 2.542956 1.429378 0.000000 5 H 2.665212 2.159311 3.420390 4.690283 0.000000 6 H 1.093582 2.166656 3.242029 3.728433 2.871513 7 C 2.470372 1.405766 2.432391 3.787903 1.089608 8 C 3.802590 2.443481 1.406988 2.380585 3.880746 9 H 3.769407 3.312423 2.190810 1.087184 5.406186 10 C 4.283177 2.819832 2.434657 3.684624 3.403945 11 C 3.762027 2.438284 2.809454 4.232703 2.153099 12 H 4.686608 3.429969 2.162937 2.553779 4.970061 13 H 5.372089 3.908800 3.419470 4.536187 4.303371 14 H 4.625265 3.421549 3.898704 5.321413 2.476194 15 S 2.329240 3.307476 3.478902 2.909442 4.983269 16 H 1.095642 2.154489 3.293271 3.840822 2.711269 17 H 3.643172 3.253041 2.201901 1.084818 5.355834 18 O 3.121721 4.159122 4.347225 3.717860 5.702412 19 O 3.156704 4.150716 4.345617 3.766441 5.650804 6 7 8 9 10 6 H 0.000000 7 C 2.904819 0.000000 8 C 4.458859 2.791162 0.000000 9 H 4.578776 4.498190 2.846051 0.000000 10 C 4.847582 2.418836 1.394782 4.174168 0.000000 11 C 4.214130 1.394831 2.417157 4.846957 1.397706 12 H 5.347696 3.880488 1.089333 2.757361 2.154197 13 H 5.916678 3.406541 2.155646 4.917314 1.088979 14 H 4.978273 2.155377 3.405053 5.916448 2.160265 15 S 2.701453 4.628528 4.865990 3.280187 5.834385 16 H 1.780776 2.801798 4.475554 4.355893 4.812936 17 H 4.065457 4.474180 2.961441 1.788100 4.266943 18 O 2.982908 5.424261 5.704420 4.251647 6.668711 19 O 3.713780 5.375183 5.664407 3.765729 6.605611 11 12 13 14 15 11 C 0.000000 12 H 3.403368 0.000000 13 H 2.160894 2.478833 0.000000 14 H 1.089273 4.303435 2.491159 0.000000 15 S 5.735864 5.367773 6.871593 6.722941 0.000000 16 H 4.130149 5.387254 5.880888 4.869130 2.736443 17 H 4.881557 2.937867 5.039324 5.951763 3.196539 18 O 6.549534 6.166443 7.694707 7.510864 1.432821 19 O 6.482703 6.130442 7.622642 7.433014 1.432217 16 17 18 19 16 H 0.000000 17 H 4.562930 0.000000 18 O 3.680616 3.599333 0.000000 19 O 3.081335 4.245400 2.518129 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 0.441986 -1.281793 -0.093091 2 6 0 -0.874067 -0.641295 -0.056079 3 6 0 -1.034463 0.770337 -0.040096 4 6 0 0.013971 1.741543 -0.065914 5 1 0 -1.908370 -2.536483 -0.022868 6 1 0 0.678757 -1.798994 -1.027095 7 6 0 -2.021157 -1.452774 -0.012911 8 6 0 -2.327434 1.321266 0.025624 9 1 0 0.201644 2.372566 0.799278 10 6 0 -3.451845 0.496447 0.053706 11 6 0 -3.297709 -0.892589 0.033584 12 1 0 -2.450071 2.403517 0.043973 13 1 0 -4.447426 0.936187 0.090094 14 1 0 -4.173737 -1.539632 0.054221 15 16 0 2.363704 0.028568 0.030645 16 1 0 0.627526 -1.962124 0.745454 17 1 0 0.298499 2.248388 -0.981873 18 8 0 3.074328 -0.031297 -1.212096 19 8 0 3.007950 -0.087123 1.304540 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3518658 0.5114431 0.4617504 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 324.3444431366 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.003997 0.000460 -0.006882 Ang= -0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.928472356525E-01 A.U. after 20 cycles NFock= 19 Conv=0.66D-08 -V/T= 1.0027 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 0.025536114 -0.000503324 0.001282389 2 6 0.020860687 0.006485846 -0.001542800 3 6 0.001763878 -0.001929389 -0.000666002 4 6 0.030530826 0.001284494 -0.000272559 5 1 0.000006794 0.000143788 -0.000087708 6 1 0.003969792 0.008757872 0.001090136 7 6 -0.001739762 -0.000057870 0.002121032 8 6 -0.009704128 -0.002924061 0.002659058 9 1 0.000158353 -0.007356191 -0.000340632 10 6 0.000015153 0.001821606 0.000037382 11 6 0.000603088 -0.001387009 0.000090855 12 1 -0.000603717 -0.000005390 -0.000024402 13 1 0.000063523 -0.000180536 -0.000175072 14 1 0.000083126 0.000089470 -0.000189356 15 16 -0.061916361 -0.001420524 -0.003365765 16 1 0.002870889 0.006487127 -0.000989575 17 1 0.003284020 -0.010867726 0.000814689 18 8 -0.007888063 0.000830865 0.004867107 19 8 -0.007894215 0.000730950 -0.005308775 ------------------------------------------------------------------- Cartesian Forces: Max 0.061916361 RMS 0.010720997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050846195 RMS 0.006984650 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 --- -0.05597 -0.00702 -0.00567 0.00291 0.00808 Eigenvalues --- 0.00997 0.01131 0.01233 0.01774 0.01785 Eigenvalues --- 0.01889 0.02449 0.02699 0.02720 0.02790 Eigenvalues --- 0.02901 0.02959 0.03049 0.03531 0.04778 Eigenvalues --- 0.05381 0.05611 0.06105 0.06924 0.08848 Eigenvalues --- 0.10845 0.10949 0.11288 0.11730 0.13246 Eigenvalues --- 0.15028 0.15404 0.16345 0.23823 0.23872 Eigenvalues --- 0.23976 0.25091 0.25675 0.26395 0.26458 Eigenvalues --- 0.27706 0.28094 0.35318 0.42048 0.45165 Eigenvalues --- 0.47346 0.47925 0.51795 0.53776 0.57610 Eigenvalues --- 0.69407 Eigenvectors required to have negative eigenvalues: R10 R3 A31 D29 A18 1 -0.68965 -0.64288 0.16439 0.09211 0.09019 D26 A4 A6 A2 D2 1 0.08778 0.08468 0.07537 -0.06554 -0.06187 RFO step: Lambda0=3.679169118D-02 Lambda=-2.70000859D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.295 Iteration 1 RMS(Cart)= 0.04189532 RMS(Int)= 0.00573548 Iteration 2 RMS(Cart)= 0.00819118 RMS(Int)= 0.00046981 Iteration 3 RMS(Cart)= 0.00002310 RMS(Int)= 0.00046959 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76676 -0.00929 0.00000 -0.00978 -0.00954 2.75722 R2 2.06657 -0.00454 0.00000 -0.00442 -0.00442 2.06215 R3 4.40162 -0.05085 0.00000 -0.07425 -0.07430 4.32733 R4 2.07046 -0.00446 0.00000 -0.00215 -0.00215 2.06831 R5 2.68493 0.00146 0.00000 0.00122 0.00157 2.68650 R6 2.65651 0.00211 0.00000 0.00986 0.00988 2.66640 R7 2.70113 0.00483 0.00000 -0.00827 -0.00817 2.69296 R8 2.65882 0.00847 0.00000 0.00908 0.00910 2.66792 R9 2.05448 -0.00447 0.00000 -0.00621 -0.00621 2.04827 R10 5.49805 -0.03727 0.00000 0.26207 0.26180 5.75985 R11 2.05001 -0.00444 0.00000 -0.00891 -0.00891 2.04110 R12 2.05906 -0.00014 0.00000 0.00088 0.00088 2.05994 R13 2.63585 -0.00112 0.00000 -0.00657 -0.00658 2.62926 R14 2.63576 -0.00148 0.00000 -0.00689 -0.00691 2.62884 R15 2.05854 0.00002 0.00000 0.00062 0.00062 2.05916 R16 2.64128 -0.00044 0.00000 0.00417 0.00413 2.64541 R17 2.05787 -0.00014 0.00000 -0.00017 -0.00017 2.05771 R18 2.05843 -0.00012 0.00000 0.00012 0.00012 2.05854 R19 2.70764 -0.00820 0.00000 -0.00368 -0.00368 2.70396 R20 2.70650 -0.00826 0.00000 -0.00422 -0.00422 2.70227 A1 2.00766 0.00416 0.00000 0.01213 0.01246 2.02013 A2 2.08767 -0.00769 0.00000 0.03552 0.03569 2.12336 A3 1.98724 0.00369 0.00000 -0.00211 -0.00191 1.98534 A4 1.70400 -0.00192 0.00000 -0.04321 -0.04317 1.66083 A5 1.90004 0.00184 0.00000 0.01710 0.01627 1.91632 A6 1.74056 -0.00115 0.00000 -0.02712 -0.02738 1.71318 A7 2.13697 0.00836 0.00000 0.03345 0.03383 2.17079 A8 2.07342 -0.00708 0.00000 -0.02552 -0.02583 2.04758 A9 2.07266 -0.00128 0.00000 -0.00806 -0.00816 2.06450 A10 2.20442 -0.00683 0.00000 -0.00443 -0.00421 2.20021 A11 2.08668 -0.00267 0.00000 -0.00178 -0.00181 2.08487 A12 1.99198 0.00949 0.00000 0.00608 0.00587 1.99785 A13 2.10205 0.00048 0.00000 0.00435 0.00332 2.10537 A14 1.76373 -0.00696 0.00000 -0.04285 -0.04284 1.72089 A15 2.12361 0.00145 0.00000 0.02082 0.01725 2.14086 A16 1.74762 0.00033 0.00000 -0.00014 -0.00008 1.74754 A17 1.93422 0.00282 0.00000 0.02921 0.02785 1.96207 A18 1.66220 -0.00193 0.00000 -0.05943 -0.05898 1.60322 A19 2.08218 -0.00132 0.00000 -0.00584 -0.00588 2.07630 A20 2.11296 0.00261 0.00000 0.00811 0.00818 2.12113 A21 2.08803 -0.00129 0.00000 -0.00230 -0.00234 2.08569 A22 2.10623 0.00168 0.00000 0.00591 0.00595 2.11218 A23 2.08664 -0.00022 0.00000 -0.00551 -0.00553 2.08110 A24 2.09027 -0.00146 0.00000 -0.00045 -0.00048 2.08979 A25 2.09266 -0.00053 0.00000 -0.00283 -0.00284 2.08982 A26 2.09311 0.00040 0.00000 0.00319 0.00320 2.09631 A27 2.09741 0.00013 0.00000 -0.00036 -0.00035 2.09705 A28 2.09501 0.00019 0.00000 -0.00149 -0.00149 2.09352 A29 2.09220 -0.00006 0.00000 0.00244 0.00244 2.09464 A30 2.09597 -0.00012 0.00000 -0.00095 -0.00095 2.09502 A31 1.22721 0.01303 0.00000 -0.02321 -0.02411 1.20310 A32 1.91730 -0.00527 0.00000 -0.02162 -0.02133 1.89597 A33 1.95296 -0.00504 0.00000 -0.00680 -0.00666 1.94631 A34 1.97835 -0.00423 0.00000 -0.00959 -0.00999 1.96836 A35 2.02680 -0.00373 0.00000 0.01485 0.01466 2.04146 A36 2.14717 0.00660 0.00000 0.01997 0.01954 2.16672 D1 -1.94144 0.00579 0.00000 0.03896 0.03894 -1.90250 D2 1.21857 0.00600 0.00000 0.04780 0.04781 1.26637 D3 0.07831 0.00059 0.00000 0.01714 0.01753 0.09584 D4 -3.04487 0.00079 0.00000 0.02597 0.02640 -3.01847 D5 2.13152 -0.00392 0.00000 0.00565 0.00579 2.13731 D6 -0.99166 -0.00372 0.00000 0.01448 0.01466 -0.97700 D7 -0.07566 -0.00065 0.00000 -0.01263 -0.01261 -0.08827 D8 -1.97048 -0.00077 0.00000 -0.00163 -0.00165 -1.97213 D9 1.86369 0.00021 0.00000 -0.00151 -0.00162 1.86208 D10 2.09823 -0.00110 0.00000 -0.01126 -0.01157 2.08666 D11 0.20340 -0.00122 0.00000 -0.00026 -0.00061 0.20280 D12 -2.24561 -0.00024 0.00000 -0.00015 -0.00057 -2.24618 D13 -2.25237 0.00012 0.00000 -0.00930 -0.00885 -2.26123 D14 2.13599 0.00000 0.00000 0.00169 0.00211 2.13809 D15 -0.31302 0.00098 0.00000 0.00181 0.00214 -0.31088 D16 0.00788 0.00000 0.00000 0.00044 0.00081 0.00869 D17 -3.11706 0.00026 0.00000 0.01014 0.01030 -3.10676 D18 3.13106 -0.00027 0.00000 -0.00857 -0.00831 3.12275 D19 0.00613 -0.00001 0.00000 0.00113 0.00118 0.00730 D20 -0.01576 -0.00013 0.00000 -0.00748 -0.00735 -0.02310 D21 3.13314 0.00009 0.00000 -0.00291 -0.00280 3.13034 D22 -3.13962 -0.00003 0.00000 0.00057 0.00049 -3.13913 D23 0.00927 0.00018 0.00000 0.00514 0.00505 0.01432 D24 -1.96395 0.00391 0.00000 0.02087 0.02101 -1.94294 D25 -0.06460 -0.00027 0.00000 -0.00699 -0.00684 -0.07143 D26 1.73809 -0.00687 0.00000 -0.10172 -0.10241 1.63568 D27 1.16177 0.00357 0.00000 0.01157 0.01187 1.17364 D28 3.06112 -0.00061 0.00000 -0.01629 -0.01597 3.04515 D29 -1.41937 -0.00721 0.00000 -0.11102 -0.11155 -1.53092 D30 -0.01788 -0.00019 0.00000 -0.00685 -0.00683 -0.02471 D31 3.13515 -0.00006 0.00000 -0.00153 -0.00151 3.13364 D32 3.13842 0.00017 0.00000 0.00180 0.00168 3.14010 D33 0.00827 0.00031 0.00000 0.00712 0.00700 0.01527 D34 0.06949 0.00091 0.00000 0.01005 0.01002 0.07951 D35 1.88101 0.00076 0.00000 -0.01994 -0.01959 1.86142 D36 -1.77021 0.00043 0.00000 0.03081 0.03143 -1.73878 D37 2.23380 -0.00088 0.00000 -0.00020 -0.00062 2.23319 D38 -2.23786 -0.00102 0.00000 -0.03019 -0.03022 -2.26808 D39 0.39410 -0.00136 0.00000 0.02056 0.02080 0.41490 D40 -2.08987 0.00163 0.00000 0.01616 0.01499 -2.07487 D41 -0.27835 0.00149 0.00000 -0.01383 -0.01461 -0.29296 D42 2.35362 0.00116 0.00000 0.03692 0.03641 2.39003 D43 -0.01314 -0.00020 0.00000 -0.00584 -0.00579 -0.01893 D44 3.12852 -0.00025 0.00000 -0.00666 -0.00664 3.12188 D45 3.13578 0.00002 0.00000 -0.00124 -0.00120 3.13458 D46 -0.00575 -0.00003 0.00000 -0.00206 -0.00205 -0.00780 D47 0.01419 0.00022 0.00000 0.00626 0.00621 0.02040 D48 -3.12618 0.00022 0.00000 0.00704 0.00703 -3.11915 D49 -3.13886 0.00009 0.00000 0.00089 0.00083 -3.13803 D50 0.00395 0.00009 0.00000 0.00168 0.00165 0.00560 D51 0.00133 -0.00002 0.00000 0.00007 0.00007 0.00140 D52 -3.14033 0.00003 0.00000 0.00089 0.00092 -3.13941 D53 -3.14149 -0.00003 0.00000 -0.00071 -0.00075 3.14095 D54 0.00004 0.00003 0.00000 0.00011 0.00010 0.00014 Item Value Threshold Converged? Maximum Force 0.050846 0.000450 NO RMS Force 0.006985 0.000300 NO Maximum Displacement 0.237213 0.001800 NO RMS Displacement 0.048228 0.001200 NO Predicted change in Energy= 1.715682D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.366752 -1.333675 -0.058218 2 6 0 -0.888227 -0.589634 -0.041459 3 6 0 -0.980458 0.828999 -0.045557 4 6 0 0.114328 1.740745 -0.076283 5 1 0 -2.025577 -2.425771 0.020445 6 1 0 0.596693 -1.854361 -0.989251 7 6 0 -2.083571 -1.337258 0.014396 8 6 0 -2.250668 1.442283 0.014764 9 1 0 0.342761 2.358572 0.784495 10 6 0 -3.413873 0.680031 0.048681 11 6 0 -3.328703 -0.717268 0.047614 12 1 0 -2.316901 2.529918 0.018963 13 1 0 -4.386632 1.168685 0.074022 14 1 0 -4.236504 -1.318891 0.072027 15 16 0 2.392658 -0.276911 0.092445 16 1 0 0.485053 -2.017667 0.788006 17 1 0 0.502357 2.154948 -0.995244 18 8 0 3.084786 -0.436132 -1.149732 19 8 0 2.991979 -0.472430 1.375969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459058 0.000000 3 C 2.547998 1.421634 0.000000 4 C 3.084818 2.537124 1.425055 0.000000 5 H 2.630989 2.160739 3.419087 4.684912 0.000000 6 H 1.091242 2.168601 3.252443 3.740450 2.867455 7 C 2.451401 1.410996 2.431691 3.783264 1.090073 8 C 3.816039 2.447058 1.411803 2.385493 3.874602 9 H 3.787271 3.299916 2.186204 1.083896 5.392840 10 C 4.284806 2.828261 2.439791 3.686317 3.402083 11 C 3.748006 2.445434 2.813161 4.232215 2.148920 12 H 4.704817 3.431671 2.164109 2.557878 4.964245 13 H 5.373449 3.917124 3.425158 4.539658 4.300880 14 H 4.605122 3.428652 3.902447 5.321007 2.473063 15 S 2.289922 3.298475 3.552463 3.047981 4.913612 16 H 1.094502 2.147833 3.308482 3.874286 2.656870 17 H 3.614816 3.221205 2.204266 1.080102 5.329640 18 O 3.063445 4.127550 4.398406 3.835976 5.607476 19 O 3.112949 4.132655 4.415282 3.909994 5.552374 6 7 8 9 10 6 H 0.000000 7 C 2.908353 0.000000 8 C 4.470276 2.784559 0.000000 9 H 4.578149 4.487683 2.856211 0.000000 10 C 4.856448 2.416679 1.391123 4.179859 0.000000 11 C 4.216255 1.391347 2.413897 4.845971 1.399893 12 H 5.359797 3.874212 1.089658 2.772941 2.150886 13 H 5.924769 3.404027 2.154231 4.928262 1.088892 14 H 4.977231 2.153783 3.401604 5.916165 2.161703 15 S 2.623720 4.600767 4.951983 3.409806 5.885020 16 H 1.788232 2.767536 4.478093 4.378552 4.798520 17 H 4.010423 4.461155 3.017806 1.798445 4.313005 18 O 2.868402 5.373931 5.775082 4.366956 6.701834 19 O 3.638872 5.325694 5.744941 3.922087 6.642650 11 12 13 14 15 11 C 0.000000 12 H 3.401291 0.000000 13 H 2.162575 2.477857 0.000000 14 H 1.089334 4.301282 2.492103 0.000000 15 S 5.738458 5.483032 6.931729 6.710584 0.000000 16 H 4.096822 5.396564 5.864804 4.826387 2.674509 17 H 4.900428 3.019508 5.100810 5.971886 3.266534 18 O 6.530354 6.272283 7.739193 7.474841 1.430873 19 O 6.463397 6.248181 7.670217 7.393763 1.429981 16 17 18 19 16 H 0.000000 17 H 4.537731 0.000000 18 O 3.607589 3.661490 0.000000 19 O 3.003022 4.327122 2.527666 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 0.476055 -1.212895 -0.116111 2 6 0 -0.846069 -0.597313 -0.072585 3 6 0 -1.078119 0.805001 -0.045895 4 6 0 -0.079218 1.821138 -0.066989 5 1 0 -1.795609 -2.537950 -0.039478 6 1 0 0.746221 -1.689374 -1.059926 7 6 0 -1.960980 -1.460635 -0.022016 8 6 0 -2.402000 1.288111 0.038553 9 1 0 0.096354 2.441079 0.804606 10 6 0 -3.483723 0.413861 0.066597 11 6 0 -3.260866 -0.967823 0.035257 12 1 0 -2.575371 2.363530 0.066315 13 1 0 -4.499689 0.803147 0.110822 14 1 0 -4.104432 -1.656777 0.054945 15 16 0 2.389094 0.036091 0.039002 16 1 0 0.670565 -1.898721 0.714398 17 1 0 0.255970 2.290176 -0.980374 18 8 0 3.080049 -0.028724 -1.212308 19 8 0 3.018702 -0.124931 1.312781 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3314571 0.5071945 0.4579450 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 323.9980168599 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.005120 0.000058 -0.007207 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.947325567510E-01 A.U. after 20 cycles NFock= 19 Conv=0.68D-08 -V/T= 1.0028 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 0.024983379 0.000150656 0.001685934 2 6 0.016439657 0.004935523 -0.002835732 3 6 0.002358332 -0.001886965 -0.001413330 4 6 0.023461498 0.000246543 -0.000149674 5 1 -0.000011019 0.000054620 -0.000110518 6 1 0.003017898 0.007604756 0.000150085 7 6 -0.002157240 -0.000258077 0.003346350 8 6 -0.008113856 -0.002484040 0.004111790 9 1 -0.001279703 -0.004183067 -0.000493486 10 6 0.000300871 0.002384443 0.000048450 11 6 0.000851072 -0.001937586 0.000129659 12 1 -0.000364493 0.000021692 -0.000052573 13 1 0.000014513 -0.000160328 -0.000272583 14 1 0.000023418 0.000076666 -0.000292785 15 16 -0.052990195 0.000762214 -0.003067472 16 1 0.001346255 0.003862897 -0.000947224 17 1 0.004038945 -0.010261104 0.000467651 18 8 -0.005774210 0.000654873 0.003167627 19 8 -0.006145120 0.000416284 -0.003472170 ------------------------------------------------------------------- Cartesian Forces: Max 0.052990195 RMS 0.009123262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043147825 RMS 0.005754962 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 --- -0.05602 -0.00829 -0.00099 0.00300 0.00807 Eigenvalues --- 0.01003 0.01131 0.01233 0.01767 0.01783 Eigenvalues --- 0.01887 0.02446 0.02698 0.02720 0.02782 Eigenvalues --- 0.02894 0.02991 0.03052 0.03527 0.04754 Eigenvalues --- 0.05282 0.05604 0.06138 0.06905 0.08844 Eigenvalues --- 0.10843 0.10949 0.11284 0.11643 0.13216 Eigenvalues --- 0.15024 0.15400 0.16342 0.23822 0.23871 Eigenvalues --- 0.23972 0.25097 0.25691 0.26395 0.26457 Eigenvalues --- 0.27706 0.28094 0.35309 0.42021 0.45165 Eigenvalues --- 0.47279 0.47935 0.51791 0.53774 0.57598 Eigenvalues --- 0.69410 Eigenvectors required to have negative eigenvalues: R10 R3 A31 D29 D26 1 0.66700 0.66388 -0.16033 -0.10488 -0.09882 A18 A4 A6 D2 D1 1 -0.09818 -0.08428 -0.07216 0.06857 0.06331 RFO step: Lambda0=2.774138763D-02 Lambda=-2.56654155D-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)= 0.04648650 RMS(Int)= 0.00520165 Iteration 2 RMS(Cart)= 0.00723527 RMS(Int)= 0.00064030 Iteration 3 RMS(Cart)= 0.00001871 RMS(Int)= 0.00064019 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75722 -0.00721 0.00000 -0.01201 -0.01172 2.74550 R2 2.06215 -0.00312 0.00000 -0.00389 -0.00389 2.05826 R3 4.32733 -0.04315 0.00000 -0.05421 -0.05416 4.27316 R4 2.06831 -0.00300 0.00000 -0.00023 -0.00023 2.06807 R5 2.68650 0.00129 0.00000 -0.00014 0.00015 2.68665 R6 2.66640 0.00234 0.00000 0.01386 0.01388 2.68028 R7 2.69296 0.00358 0.00000 -0.00887 -0.00886 2.68411 R8 2.66792 0.00695 0.00000 0.01313 0.01314 2.68106 R9 2.04827 -0.00305 0.00000 -0.00317 -0.00317 2.04509 R10 5.75985 -0.03024 0.00000 0.25449 0.25419 6.01404 R11 2.04110 -0.00288 0.00000 -0.00652 -0.00652 2.03457 R12 2.05994 -0.00006 0.00000 0.00107 0.00107 2.06101 R13 2.62926 -0.00116 0.00000 -0.00981 -0.00982 2.61944 R14 2.62884 -0.00151 0.00000 -0.01043 -0.01045 2.61839 R15 2.05916 0.00004 0.00000 0.00081 0.00081 2.05996 R16 2.64541 0.00044 0.00000 0.00803 0.00799 2.65341 R17 2.05771 -0.00009 0.00000 -0.00014 -0.00014 2.05757 R18 2.05854 -0.00007 0.00000 0.00022 0.00022 2.05876 R19 2.70396 -0.00562 0.00000 -0.00229 -0.00229 2.70167 R20 2.70227 -0.00575 0.00000 -0.00353 -0.00353 2.69874 A1 2.02013 0.00285 0.00000 0.01415 0.01446 2.03459 A2 2.12336 -0.00598 0.00000 0.03242 0.03256 2.15593 A3 1.98534 0.00229 0.00000 -0.00770 -0.00760 1.97774 A4 1.66083 -0.00121 0.00000 -0.04501 -0.04474 1.61609 A5 1.91632 0.00151 0.00000 0.01658 0.01598 1.93230 A6 1.71318 -0.00026 0.00000 -0.01684 -0.01718 1.69600 A7 2.17079 0.00638 0.00000 0.03275 0.03301 2.20380 A8 2.04758 -0.00539 0.00000 -0.02471 -0.02500 2.02259 A9 2.06450 -0.00100 0.00000 -0.00845 -0.00855 2.05595 A10 2.20021 -0.00499 0.00000 -0.00144 -0.00147 2.19873 A11 2.08487 -0.00207 0.00000 -0.00223 -0.00223 2.08264 A12 1.99785 0.00705 0.00000 0.00331 0.00324 2.00108 A13 2.10537 -0.00022 0.00000 -0.00242 -0.00266 2.10271 A14 1.72089 -0.00584 0.00000 -0.04088 -0.04084 1.68006 A15 2.14086 0.00088 0.00000 0.01742 0.01219 2.15306 A16 1.74754 0.00132 0.00000 0.02787 0.02796 1.77550 A17 1.96207 0.00236 0.00000 0.02780 0.02718 1.98925 A18 1.60322 -0.00236 0.00000 -0.08906 -0.08865 1.51457 A19 2.07630 -0.00097 0.00000 -0.00708 -0.00711 2.06919 A20 2.12113 0.00194 0.00000 0.00835 0.00839 2.12953 A21 2.08569 -0.00097 0.00000 -0.00136 -0.00139 2.08430 A22 2.11218 0.00133 0.00000 0.00635 0.00635 2.11852 A23 2.08110 -0.00030 0.00000 -0.00703 -0.00705 2.07405 A24 2.08979 -0.00103 0.00000 0.00055 0.00053 2.09032 A25 2.08982 -0.00038 0.00000 -0.00298 -0.00300 2.08682 A26 2.09631 0.00032 0.00000 0.00472 0.00473 2.10104 A27 2.09705 0.00005 0.00000 -0.00175 -0.00173 2.09532 A28 2.09352 0.00017 0.00000 -0.00143 -0.00144 2.09209 A29 2.09464 -0.00004 0.00000 0.00377 0.00377 2.09841 A30 2.09502 -0.00013 0.00000 -0.00234 -0.00234 2.09269 A31 1.20310 0.01029 0.00000 -0.02613 -0.02696 1.17615 A32 1.89597 -0.00442 0.00000 -0.02990 -0.02969 1.86627 A33 1.94631 -0.00417 0.00000 -0.00406 -0.00397 1.94233 A34 1.96836 -0.00344 0.00000 -0.02116 -0.02186 1.94650 A35 2.04146 -0.00254 0.00000 0.02593 0.02561 2.06707 A36 2.16672 0.00528 0.00000 0.02204 0.02155 2.18826 D1 -1.90250 0.00500 0.00000 0.05458 0.05461 -1.84789 D2 1.26637 0.00537 0.00000 0.07271 0.07287 1.33924 D3 0.09584 0.00098 0.00000 0.02932 0.03000 0.12584 D4 -3.01847 0.00135 0.00000 0.04745 0.04825 -2.97022 D5 2.13731 -0.00212 0.00000 0.02444 0.02460 2.16191 D6 -0.97700 -0.00175 0.00000 0.04257 0.04285 -0.93415 D7 -0.08827 -0.00092 0.00000 -0.02307 -0.02307 -0.11134 D8 -1.97213 -0.00082 0.00000 -0.00272 -0.00288 -1.97501 D9 1.86208 0.00013 0.00000 -0.00045 -0.00059 1.86149 D10 2.08666 -0.00143 0.00000 -0.02398 -0.02411 2.06255 D11 0.20280 -0.00133 0.00000 -0.00363 -0.00392 0.19888 D12 -2.24618 -0.00038 0.00000 -0.00135 -0.00163 -2.24781 D13 -2.26123 -0.00015 0.00000 -0.01805 -0.01762 -2.27884 D14 2.13809 -0.00005 0.00000 0.00231 0.00257 2.14067 D15 -0.31088 0.00090 0.00000 0.00458 0.00486 -0.30602 D16 0.00869 -0.00001 0.00000 0.00179 0.00253 0.01122 D17 -3.10676 0.00038 0.00000 0.01925 0.01965 -3.08712 D18 3.12275 -0.00045 0.00000 -0.01672 -0.01625 3.10650 D19 0.00730 -0.00005 0.00000 0.00074 0.00086 0.00817 D20 -0.02310 -0.00023 0.00000 -0.01402 -0.01379 -0.03690 D21 3.13034 0.00010 0.00000 -0.00568 -0.00551 3.12484 D22 -3.13913 -0.00001 0.00000 0.00228 0.00214 -3.13699 D23 0.01432 0.00032 0.00000 0.01062 0.01042 0.02474 D24 -1.94294 0.00191 0.00000 -0.02093 -0.02100 -1.96395 D25 -0.07143 -0.00046 0.00000 -0.01526 -0.01510 -0.08654 D26 1.63568 -0.00701 0.00000 -0.14631 -0.14688 1.48879 D27 1.17364 0.00143 0.00000 -0.03771 -0.03749 1.13615 D28 3.04515 -0.00095 0.00000 -0.03203 -0.03159 3.01356 D29 -1.53092 -0.00750 0.00000 -0.16308 -0.16337 -1.69430 D30 -0.02471 -0.00028 0.00000 -0.01184 -0.01183 -0.03654 D31 3.13364 -0.00007 0.00000 -0.00272 -0.00269 3.13096 D32 3.14010 0.00023 0.00000 0.00373 0.00347 -3.13961 D33 0.01527 0.00044 0.00000 0.01285 0.01261 0.02788 D34 0.07951 0.00113 0.00000 0.01931 0.01931 0.09881 D35 1.86142 0.00076 0.00000 -0.01699 -0.01610 1.84532 D36 -1.73878 0.00086 0.00000 0.04213 0.04323 -1.69555 D37 2.23319 -0.00055 0.00000 0.01226 0.01148 2.24467 D38 -2.26808 -0.00092 0.00000 -0.02405 -0.02393 -2.29201 D39 0.41490 -0.00082 0.00000 0.03508 0.03540 0.45031 D40 -2.07487 0.00151 0.00000 0.02525 0.02302 -2.05185 D41 -0.29296 0.00115 0.00000 -0.01106 -0.01239 -0.30534 D42 2.39003 0.00125 0.00000 0.04807 0.04694 2.43697 D43 -0.01893 -0.00031 0.00000 -0.01112 -0.01104 -0.02997 D44 3.12188 -0.00039 0.00000 -0.01247 -0.01243 3.10945 D45 3.13458 0.00002 0.00000 -0.00271 -0.00265 3.13194 D46 -0.00780 -0.00006 0.00000 -0.00405 -0.00403 -0.01183 D47 0.02040 0.00033 0.00000 0.01158 0.01149 0.03190 D48 -3.11915 0.00034 0.00000 0.01251 0.01251 -3.10664 D49 -3.13803 0.00013 0.00000 0.00235 0.00220 -3.13583 D50 0.00560 0.00013 0.00000 0.00327 0.00321 0.00882 D51 0.00140 -0.00004 0.00000 -0.00015 -0.00012 0.00128 D52 -3.13941 0.00004 0.00000 0.00119 0.00126 -3.13815 D53 3.14095 -0.00005 0.00000 -0.00107 -0.00112 3.13982 D54 0.00014 0.00003 0.00000 0.00027 0.00025 0.00040 Item Value Threshold Converged? Maximum Force 0.043148 0.000450 NO RMS Force 0.005755 0.000300 NO Maximum Displacement 0.246117 0.001800 NO RMS Displacement 0.051391 0.001200 NO Predicted change in Energy= 5.021956D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.374675 -1.300494 -0.077066 2 6 0 -0.867850 -0.547731 -0.060800 3 6 0 -0.993372 0.868424 -0.065570 4 6 0 0.077464 1.800931 -0.100052 5 1 0 -1.974603 -2.404371 0.028950 6 1 0 0.638358 -1.785345 -1.016059 7 6 0 -2.056798 -1.316868 0.019986 8 6 0 -2.283760 1.451954 0.019632 9 1 0 0.280130 2.435780 0.752642 10 6 0 -3.427347 0.670878 0.064296 11 6 0 -3.311085 -0.728424 0.063641 12 1 0 -2.370006 2.538608 0.025447 13 1 0 -4.411147 1.136282 0.096859 14 1 0 -4.206750 -1.347841 0.095389 15 16 0 2.415317 -0.346916 0.122357 16 1 0 0.468352 -1.999958 0.759378 17 1 0 0.547839 2.128904 -1.011292 18 8 0 3.083051 -0.526960 -1.128899 19 8 0 2.983787 -0.602669 1.407246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452854 0.000000 3 C 2.564349 1.421715 0.000000 4 C 3.115718 2.532069 1.420369 0.000000 5 H 2.597863 2.163347 3.418031 4.681046 0.000000 6 H 1.089182 2.170915 3.257063 3.743668 2.881458 7 C 2.433464 1.418342 2.431809 3.780233 1.090641 8 C 3.827871 2.451532 1.418756 2.389872 3.868709 9 H 3.828459 3.298618 2.178963 1.082217 5.388377 10 C 4.285051 2.837548 2.445430 3.686154 3.401304 11 C 3.732545 2.453066 2.817519 4.231631 2.143872 12 H 4.720432 3.433569 2.166314 2.559302 4.958769 13 H 5.373287 3.926284 3.432101 4.541823 4.298556 14 H 4.584914 3.436978 3.906857 5.320475 2.470456 15 S 2.261261 3.294398 3.623745 3.182494 4.849045 16 H 1.094378 2.137075 3.323370 3.916397 2.581686 17 H 3.558586 3.173640 2.204208 1.076651 5.291068 18 O 3.006661 4.092785 4.437903 3.938421 5.517712 19 O 3.081819 4.122291 4.488997 4.061521 5.452656 6 7 8 9 10 6 H 0.000000 7 C 2.925188 0.000000 8 C 4.482358 2.778109 0.000000 9 H 4.590700 4.481114 2.842313 0.000000 10 C 4.871361 2.414851 1.385593 4.163422 0.000000 11 C 4.228585 1.386149 2.410681 4.835673 1.404123 12 H 5.369502 3.868181 1.090086 2.750019 2.146601 13 H 5.939023 3.401002 2.152066 4.911906 1.088817 14 H 4.990170 2.151497 3.397423 5.905917 2.164176 15 S 2.553949 4.577237 5.032674 3.563661 5.930936 16 H 1.796423 2.718398 4.476274 4.439734 4.774198 17 H 3.915299 4.440835 3.088530 1.810332 4.368620 18 O 2.751870 5.325592 5.834199 4.491591 6.726352 19 O 3.573817 5.276558 5.821855 4.119519 6.672936 11 12 13 14 15 11 C 0.000000 12 H 3.400086 0.000000 13 H 2.165264 2.477473 0.000000 14 H 1.089450 4.299186 2.492518 0.000000 15 S 5.739397 5.588824 6.985781 6.697339 0.000000 16 H 4.047838 5.403101 5.838187 4.766834 2.632302 17 H 4.920478 3.123540 5.177339 5.993214 3.301866 18 O 6.507512 6.361293 7.773793 7.437333 1.429660 19 O 6.437896 6.359252 7.708833 7.347113 1.428113 16 17 18 19 16 H 0.000000 17 H 4.493227 0.000000 18 O 3.545696 3.673520 0.000000 19 O 2.949502 4.386873 2.539216 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 0.504581 -1.145799 -0.157691 2 6 0 -0.820784 -0.553170 -0.103060 3 6 0 -1.119676 0.836017 -0.057269 4 6 0 -0.172321 1.894228 -0.069718 5 1 0 -1.689282 -2.534204 -0.067220 6 1 0 0.812753 -1.562785 -1.115537 7 6 0 -1.904796 -1.465481 -0.037492 8 6 0 -2.470744 1.252593 0.060825 9 1 0 -0.037401 2.520437 0.802551 10 6 0 -3.508783 0.335247 0.089436 11 6 0 -3.221229 -1.038187 0.038901 12 1 0 -2.689967 2.319480 0.105332 13 1 0 -4.541824 0.674277 0.147812 14 1 0 -4.033328 -1.764161 0.057811 15 16 0 2.414957 0.045245 0.054862 16 1 0 0.695323 -1.855858 0.652924 17 1 0 0.241314 2.307985 -0.973537 18 8 0 3.082188 -0.009133 -1.208378 19 8 0 3.028513 -0.181088 1.324440 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3069345 0.5033286 0.4544420 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 323.6832238662 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.008230 0.000156 -0.006812 Ang= -1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.947554415112E-01 A.U. after 20 cycles NFock= 19 Conv=0.88D-08 -V/T= 1.0028 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 0.018335518 0.000535896 0.001815412 2 6 0.015388298 0.001331084 -0.005075868 3 6 0.007263252 0.001752928 -0.002703133 4 6 0.014191997 -0.003320725 -0.000340720 5 1 -0.000016802 -0.000042733 -0.000158993 6 1 0.003259069 0.007607175 -0.000584485 7 6 -0.004920502 -0.000835020 0.005881255 8 6 -0.009678193 -0.001837230 0.006913667 9 1 -0.003544516 -0.000077074 -0.001813108 10 6 0.001582080 0.005338743 0.000031044 11 6 0.002371576 -0.004542158 0.000148967 12 1 -0.000147818 0.000088853 -0.000101246 13 1 -0.000069919 -0.000147267 -0.000437372 14 1 -0.000074389 0.000055042 -0.000486108 15 16 -0.041655601 0.003232700 -0.002648590 16 1 -0.000005954 0.001001959 -0.001554283 17 1 0.006017771 -0.010547166 0.001261024 18 8 -0.003684082 0.000467932 0.001737746 19 8 -0.004611786 -0.000062939 -0.001885207 ------------------------------------------------------------------- Cartesian Forces: Max 0.041655601 RMS 0.007461482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032970790 RMS 0.004605484 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 --- -0.05855 -0.01217 0.00231 0.00386 0.00807 Eigenvalues --- 0.01005 0.01131 0.01233 0.01744 0.01777 Eigenvalues --- 0.01884 0.02441 0.02698 0.02719 0.02773 Eigenvalues --- 0.02878 0.03041 0.03140 0.03515 0.04683 Eigenvalues --- 0.05171 0.05593 0.06091 0.06898 0.08824 Eigenvalues --- 0.10838 0.10949 0.11275 0.11528 0.13166 Eigenvalues --- 0.15017 0.15392 0.16329 0.23820 0.23869 Eigenvalues --- 0.23936 0.25098 0.25699 0.26394 0.26456 Eigenvalues --- 0.27703 0.28094 0.35258 0.41990 0.45165 Eigenvalues --- 0.47193 0.47938 0.51782 0.53769 0.57586 Eigenvalues --- 0.69387 Eigenvectors required to have negative eigenvalues: R3 R10 A31 D29 D26 1 -0.67151 -0.63832 0.15479 0.13784 0.12710 A18 A4 D2 D1 A6 1 0.11810 0.09212 -0.08929 -0.07876 0.06725 RFO step: Lambda0=1.558631639D-02 Lambda=-3.17137730D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.639 Iteration 1 RMS(Cart)= 0.06330707 RMS(Int)= 0.00868163 Iteration 2 RMS(Cart)= 0.00820393 RMS(Int)= 0.00119144 Iteration 3 RMS(Cart)= 0.00016032 RMS(Int)= 0.00117843 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00117843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74550 -0.00734 0.00000 -0.03658 -0.03628 2.70922 R2 2.05826 -0.00209 0.00000 -0.00928 -0.00928 2.04898 R3 4.27316 -0.03297 0.00000 0.03146 0.03170 4.30487 R4 2.06807 -0.00183 0.00000 -0.00155 -0.00155 2.06652 R5 2.68665 0.00292 0.00000 0.00011 0.00014 2.68680 R6 2.68028 0.00413 0.00000 0.03144 0.03142 2.71170 R7 2.68411 -0.00104 0.00000 -0.02466 -0.02485 2.65926 R8 2.68106 0.00766 0.00000 0.03348 0.03344 2.71450 R9 2.04509 -0.00214 0.00000 0.00018 0.00018 2.04527 R10 6.01404 -0.02365 0.00000 0.16458 0.16432 6.17836 R11 2.03457 -0.00165 0.00000 -0.00556 -0.00556 2.02902 R12 2.06101 0.00004 0.00000 0.00168 0.00168 2.06269 R13 2.61944 -0.00224 0.00000 -0.02583 -0.02579 2.59365 R14 2.61839 -0.00282 0.00000 -0.02784 -0.02782 2.59057 R15 2.05996 0.00010 0.00000 0.00144 0.00144 2.06141 R16 2.65341 0.00314 0.00000 0.02596 0.02602 2.67942 R17 2.05757 -0.00001 0.00000 0.00016 0.00016 2.05773 R18 2.05876 0.00002 0.00000 0.00057 0.00057 2.05933 R19 2.70167 -0.00330 0.00000 -0.00162 -0.00162 2.70004 R20 2.69874 -0.00352 0.00000 -0.00435 -0.00435 2.69439 A1 2.03459 0.00230 0.00000 0.04052 0.03939 2.07398 A2 2.15593 -0.00463 0.00000 0.00497 0.00485 2.16078 A3 1.97774 0.00126 0.00000 -0.00138 -0.00156 1.97618 A4 1.61609 -0.00124 0.00000 -0.07674 -0.07567 1.54043 A5 1.93230 0.00118 0.00000 0.02944 0.02776 1.96006 A6 1.69600 0.00050 0.00000 -0.01067 -0.01104 1.68496 A7 2.20380 0.00435 0.00000 0.02937 0.02866 2.23246 A8 2.02259 -0.00343 0.00000 -0.02099 -0.02075 2.00183 A9 2.05595 -0.00095 0.00000 -0.00968 -0.00969 2.04626 A10 2.19873 -0.00299 0.00000 0.00333 0.00210 2.20083 A11 2.08264 -0.00184 0.00000 -0.00713 -0.00695 2.07569 A12 2.00108 0.00481 0.00000 0.00265 0.00329 2.00437 A13 2.10271 -0.00087 0.00000 -0.01785 -0.01812 2.08460 A14 1.68006 -0.00434 0.00000 -0.02406 -0.02370 1.65635 A15 2.15306 0.00072 0.00000 0.02106 0.01208 2.16514 A16 1.77550 0.00286 0.00000 0.07315 0.07300 1.84850 A17 1.98925 0.00178 0.00000 0.03119 0.03277 2.02202 A18 1.51457 -0.00361 0.00000 -0.16220 -0.16063 1.35394 A19 2.06919 -0.00061 0.00000 -0.01383 -0.01380 2.05539 A20 2.12953 0.00124 0.00000 0.00987 0.00968 2.13921 A21 2.08430 -0.00063 0.00000 0.00366 0.00368 2.08798 A22 2.11852 0.00091 0.00000 0.00922 0.00898 2.12750 A23 2.07405 -0.00033 0.00000 -0.01474 -0.01467 2.05938 A24 2.09032 -0.00059 0.00000 0.00515 0.00520 2.09552 A25 2.08682 0.00009 0.00000 -0.00243 -0.00251 2.08431 A26 2.10104 0.00011 0.00000 0.01054 0.01058 2.11162 A27 2.09532 -0.00021 0.00000 -0.00811 -0.00807 2.08725 A28 2.09209 0.00052 0.00000 -0.00100 -0.00106 2.09102 A29 2.09841 -0.00018 0.00000 0.00934 0.00937 2.10778 A30 2.09269 -0.00034 0.00000 -0.00835 -0.00832 2.08437 A31 1.17615 0.00733 0.00000 -0.02403 -0.02510 1.15105 A32 1.86627 -0.00345 0.00000 -0.04700 -0.04707 1.81920 A33 1.94233 -0.00314 0.00000 0.00264 0.00257 1.94490 A34 1.94650 -0.00282 0.00000 -0.04723 -0.04786 1.89864 A35 2.06707 -0.00123 0.00000 0.04085 0.04016 2.10723 A36 2.18826 0.00385 0.00000 0.03151 0.03113 2.21939 D1 -1.84789 0.00518 0.00000 0.14133 0.14240 -1.70549 D2 1.33924 0.00586 0.00000 0.17657 0.17769 1.51693 D3 0.12584 0.00170 0.00000 0.07149 0.07241 0.19825 D4 -2.97022 0.00239 0.00000 0.10673 0.10771 -2.86252 D5 2.16191 -0.00014 0.00000 0.05875 0.05886 2.22077 D6 -0.93415 0.00055 0.00000 0.09399 0.09415 -0.84000 D7 -0.11134 -0.00144 0.00000 -0.05765 -0.05724 -0.16858 D8 -1.97501 -0.00092 0.00000 -0.01720 -0.01764 -1.99265 D9 1.86149 -0.00010 0.00000 -0.01894 -0.01916 1.84233 D10 2.06255 -0.00183 0.00000 -0.06640 -0.06565 1.99690 D11 0.19888 -0.00132 0.00000 -0.02595 -0.02605 0.17283 D12 -2.24781 -0.00049 0.00000 -0.02769 -0.02757 -2.27537 D13 -2.27884 -0.00078 0.00000 -0.04934 -0.04827 -2.32711 D14 2.14067 -0.00027 0.00000 -0.00889 -0.00867 2.13200 D15 -0.30602 0.00056 0.00000 -0.01063 -0.01019 -0.31620 D16 0.01122 -0.00004 0.00000 -0.00009 0.00096 0.01218 D17 -3.08712 0.00060 0.00000 0.03391 0.03432 -3.05280 D18 3.10650 -0.00079 0.00000 -0.03617 -0.03533 3.07117 D19 0.00817 -0.00015 0.00000 -0.00217 -0.00197 0.00619 D20 -0.03690 -0.00042 0.00000 -0.02518 -0.02463 -0.06153 D21 3.12484 0.00011 0.00000 -0.00758 -0.00716 3.11767 D22 -3.13699 0.00005 0.00000 0.00583 0.00558 -3.13141 D23 0.02474 0.00058 0.00000 0.02343 0.02305 0.04779 D24 -1.96395 -0.00118 0.00000 -0.10662 -0.10679 -2.07074 D25 -0.08654 -0.00084 0.00000 -0.03999 -0.04047 -0.12701 D26 1.48879 -0.00796 0.00000 -0.24853 -0.24911 1.23969 D27 1.13615 -0.00192 0.00000 -0.13945 -0.13919 0.99696 D28 3.01356 -0.00158 0.00000 -0.07282 -0.07287 2.94069 D29 -1.69430 -0.00870 0.00000 -0.28136 -0.28150 -1.97580 D30 -0.03654 -0.00040 0.00000 -0.02080 -0.02069 -0.05723 D31 3.13096 -0.00007 0.00000 -0.00421 -0.00416 3.12679 D32 -3.13961 0.00033 0.00000 0.00943 0.00900 -3.13061 D33 0.02788 0.00067 0.00000 0.02601 0.02553 0.05341 D34 0.09881 0.00157 0.00000 0.04888 0.04902 0.14784 D35 1.84532 0.00105 0.00000 0.00453 0.00629 1.85162 D36 -1.69555 0.00152 0.00000 0.06926 0.07100 -1.62455 D37 2.24467 0.00002 0.00000 0.04180 0.04131 2.28598 D38 -2.29201 -0.00049 0.00000 -0.00256 -0.00142 -2.29342 D39 0.45031 -0.00002 0.00000 0.06217 0.06329 0.51360 D40 -2.05185 0.00120 0.00000 0.04309 0.03860 -2.01325 D41 -0.30534 0.00069 0.00000 -0.00126 -0.00412 -0.30947 D42 2.43697 0.00115 0.00000 0.06347 0.06058 2.49755 D43 -0.02997 -0.00052 0.00000 -0.02220 -0.02202 -0.05199 D44 3.10945 -0.00065 0.00000 -0.02523 -0.02518 3.08427 D45 3.13194 0.00002 0.00000 -0.00426 -0.00405 3.12789 D46 -0.01183 -0.00011 0.00000 -0.00729 -0.00721 -0.01904 D47 0.03190 0.00054 0.00000 0.02276 0.02259 0.05449 D48 -3.10664 0.00054 0.00000 0.02396 0.02396 -3.08268 D49 -3.13583 0.00020 0.00000 0.00573 0.00544 -3.13039 D50 0.00882 0.00021 0.00000 0.00694 0.00681 0.01563 D51 0.00128 -0.00008 0.00000 -0.00134 -0.00130 -0.00002 D52 -3.13815 0.00006 0.00000 0.00166 0.00180 -3.13635 D53 3.13982 -0.00008 0.00000 -0.00250 -0.00262 3.13721 D54 0.00040 0.00005 0.00000 0.00049 0.00048 0.00088 Item Value Threshold Converged? Maximum Force 0.032971 0.000450 NO RMS Force 0.004605 0.000300 NO Maximum Displacement 0.215737 0.001800 NO RMS Displacement 0.067524 0.001200 NO Predicted change in Energy=-8.915065D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363495 -1.282983 -0.131224 2 6 0 -0.851139 -0.521808 -0.105813 3 6 0 -0.995962 0.892585 -0.108944 4 6 0 0.049975 1.833021 -0.152100 5 1 0 -1.943871 -2.390804 0.044857 6 1 0 0.716347 -1.673052 -1.079373 7 6 0 -2.046204 -1.304162 0.031610 8 6 0 -2.309477 1.456867 0.031263 9 1 0 0.173233 2.529504 0.667115 10 6 0 -3.431287 0.672074 0.101426 11 6 0 -3.295105 -0.739262 0.101524 12 1 0 -2.401437 2.543789 0.041024 13 1 0 -4.424045 1.116479 0.152868 14 1 0 -4.187111 -1.363203 0.152333 15 16 0 2.431033 -0.381486 0.188223 16 1 0 0.425204 -2.023575 0.671012 17 1 0 0.659814 2.014741 -1.016928 18 8 0 3.085993 -0.549932 -1.070398 19 8 0 2.946801 -0.704608 1.477606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433656 0.000000 3 C 2.565485 1.421791 0.000000 4 C 3.131806 2.521779 1.407220 0.000000 5 H 2.565582 2.170232 3.420939 4.674923 0.000000 6 H 1.084272 2.174901 3.233609 3.687334 2.975873 7 C 2.415288 1.434971 2.438947 3.777517 1.091530 8 C 3.831183 2.461848 1.436452 2.396274 3.865025 9 H 3.899820 3.310176 2.156105 1.082309 5.392473 10 C 4.275131 2.850520 2.454321 3.678487 3.405411 11 C 3.706098 2.462366 2.827239 4.227355 2.134628 12 H 4.724268 3.438440 2.173552 2.559670 4.955763 13 H 5.362711 3.939106 3.445349 4.541288 4.296971 14 H 4.560138 3.450115 3.916667 5.316148 2.469745 15 S 2.278037 3.298303 3.668223 3.269448 4.816399 16 H 1.093557 2.118446 3.336470 3.961268 2.477790 17 H 3.427428 3.089854 2.196649 1.073711 5.226413 18 O 2.971768 4.053668 4.434817 3.967258 5.471027 19 O 3.097793 4.118858 4.540215 4.181758 5.367933 6 7 8 9 10 6 H 0.000000 7 C 3.000342 0.000000 8 C 4.492829 2.773553 0.000000 9 H 4.583303 4.475127 2.778256 0.000000 10 C 4.908846 2.414299 1.370869 4.094218 0.000000 11 C 4.284650 1.372500 2.408191 4.799385 1.417890 12 H 5.362613 3.864325 1.090849 2.649740 2.137185 13 H 5.976916 3.395340 2.145240 4.836948 1.088904 14 H 5.065275 2.145121 3.390127 5.867774 2.171684 15 S 2.493008 4.574003 5.086905 3.714950 5.956871 16 H 1.808723 2.652215 4.472274 4.560048 4.739565 17 H 3.688755 4.408751 3.197908 1.826949 4.448661 18 O 2.622346 5.303087 5.861057 4.581052 6.733603 19 O 3.528591 5.232635 5.864499 4.336941 6.668518 11 12 13 14 15 11 C 0.000000 12 H 3.403047 0.000000 13 H 2.172767 2.478037 0.000000 14 H 1.089752 4.297163 2.490976 0.000000 15 S 5.737959 5.650811 7.016925 6.690657 0.000000 16 H 3.976742 5.408105 5.800313 4.688131 2.636834 17 H 4.947409 3.281831 5.293480 6.022489 3.214266 18 O 6.490582 6.396738 7.789350 7.419874 1.428801 19 O 6.391886 6.420242 7.707183 7.285795 1.425810 16 17 18 19 16 H 0.000000 17 H 4.383171 0.000000 18 O 3.504844 3.530828 0.000000 19 O 2.957824 4.341414 2.556486 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 0.504752 -1.104943 -0.256320 2 6 0 -0.801663 -0.520751 -0.170468 3 6 0 -1.138311 0.858141 -0.087919 4 6 0 -0.231716 1.934408 -0.088484 5 1 0 -1.625579 -2.527793 -0.117037 6 1 0 0.887897 -1.388110 -1.230313 7 6 0 -1.875596 -1.466580 -0.064552 8 6 0 -2.513399 1.227494 0.102098 9 1 0 -0.187822 2.593403 0.768950 10 6 0 -3.515837 0.293161 0.139806 11 6 0 -3.188226 -1.083724 0.054521 12 1 0 -2.752706 2.289100 0.177434 13 1 0 -4.558706 0.593145 0.230057 14 1 0 -3.985428 -1.826288 0.079538 15 16 0 2.435967 0.052662 0.089817 16 1 0 0.683582 -1.874508 0.499760 17 1 0 0.329592 2.247256 -0.948667 18 8 0 3.081645 0.047890 -1.184761 19 8 0 3.017563 -0.269394 1.351150 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2786493 0.5015963 0.4531512 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 323.5819682212 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.013805 0.000766 -0.003810 Ang= -1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.848368232112E-01 A.U. after 19 cycles NFock= 18 Conv=0.93D-08 -V/T= 1.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003651831 0.000960111 0.000609084 2 6 0.020897599 -0.011704710 -0.008702918 3 6 0.018353851 0.018036358 -0.005865842 4 6 -0.002921666 -0.011819062 -0.000036952 5 1 0.000093355 -0.000165958 -0.000209322 6 1 0.006540012 0.009807020 -0.000657540 7 6 -0.010392247 -0.002913726 0.011147919 8 6 -0.013355173 0.000079776 0.011178486 9 1 -0.005677697 0.006012287 -0.006027385 10 6 0.002725910 0.010700286 0.000003296 11 6 0.004540510 -0.009692132 0.000018463 12 1 0.000196048 0.000200654 -0.000166609 13 1 -0.000262986 -0.000245585 -0.000521766 14 1 -0.000270181 0.000135077 -0.000708693 15 16 -0.020075155 0.005393488 -0.001021087 16 1 -0.001112010 -0.003174601 -0.003582526 17 1 0.009409037 -0.011275313 0.004472152 18 8 -0.001708891 0.000389474 0.000819244 19 8 -0.003328483 -0.000723444 -0.000748005 ------------------------------------------------------------------- Cartesian Forces: Max 0.020897599 RMS 0.007543555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014618696 RMS 0.004144643 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 --- -0.06678 -0.01258 0.00279 0.00529 0.00812 Eigenvalues --- 0.01008 0.01131 0.01233 0.01713 0.01771 Eigenvalues --- 0.01887 0.02433 0.02697 0.02719 0.02759 Eigenvalues --- 0.02862 0.03045 0.03341 0.03511 0.04556 Eigenvalues --- 0.05042 0.05584 0.05921 0.06879 0.08783 Eigenvalues --- 0.10823 0.10948 0.11235 0.11308 0.12982 Eigenvalues --- 0.15000 0.15376 0.16287 0.23816 0.23860 Eigenvalues --- 0.23876 0.25093 0.25708 0.26393 0.26453 Eigenvalues --- 0.27696 0.28092 0.35095 0.41808 0.45165 Eigenvalues --- 0.47109 0.47937 0.51755 0.53754 0.57549 Eigenvalues --- 0.69334 Eigenvectors required to have negative eigenvalues: R3 R10 D29 D26 A31 1 -0.67348 -0.57664 0.17989 0.16353 0.14504 A18 D2 D1 A4 D39 1 0.14234 -0.13448 -0.11725 0.11339 -0.07688 RFO step: Lambda0=6.971003280D-04 Lambda=-3.99491616D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.599 Iteration 1 RMS(Cart)= 0.07183066 RMS(Int)= 0.00453274 Iteration 2 RMS(Cart)= 0.00445873 RMS(Int)= 0.00093396 Iteration 3 RMS(Cart)= 0.00003055 RMS(Int)= 0.00093339 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00093339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70922 -0.01208 0.00000 -0.05370 -0.05384 2.65538 R2 2.04898 -0.00082 0.00000 -0.00279 -0.00279 2.04619 R3 4.30487 -0.01462 0.00000 -0.08788 -0.08782 4.21704 R4 2.06652 -0.00054 0.00000 0.00439 0.00439 2.07092 R5 2.68680 0.01244 0.00000 0.02902 0.02878 2.71558 R6 2.71170 0.00882 0.00000 0.03545 0.03541 2.74711 R7 2.65926 -0.01247 0.00000 -0.04600 -0.04605 2.61321 R8 2.71450 0.01066 0.00000 0.03842 0.03839 2.75289 R9 2.04527 -0.00134 0.00000 0.00396 0.00396 2.04923 R10 6.17836 -0.01457 0.00000 -0.15254 -0.15242 6.02594 R11 2.02902 -0.00017 0.00000 0.00275 0.00275 2.03177 R12 2.06269 0.00017 0.00000 0.00078 0.00078 2.06347 R13 2.59365 -0.00332 0.00000 -0.02807 -0.02804 2.56561 R14 2.59057 -0.00371 0.00000 -0.02959 -0.02955 2.56102 R15 2.06141 0.00018 0.00000 0.00061 0.00061 2.06202 R16 2.67942 0.00895 0.00000 0.03473 0.03481 2.71423 R17 2.05773 0.00011 0.00000 0.00039 0.00039 2.05812 R18 2.05933 0.00011 0.00000 0.00040 0.00040 2.05973 R19 2.70004 -0.00155 0.00000 -0.00116 -0.00116 2.69888 R20 2.69439 -0.00172 0.00000 -0.00365 -0.00365 2.69074 A1 2.07398 0.00310 0.00000 0.04703 0.04468 2.11866 A2 2.16078 -0.00364 0.00000 -0.03125 -0.03142 2.12937 A3 1.97618 0.00073 0.00000 0.00067 0.00066 1.97684 A4 1.54043 -0.00317 0.00000 -0.06683 -0.06595 1.47448 A5 1.96006 0.00042 0.00000 0.00544 0.00521 1.96526 A6 1.68496 0.00127 0.00000 0.02802 0.02843 1.71340 A7 2.23246 0.00154 0.00000 -0.00014 -0.00136 2.23110 A8 2.00183 -0.00020 0.00000 0.00457 0.00514 2.00697 A9 2.04626 -0.00141 0.00000 -0.00686 -0.00675 2.03951 A10 2.20083 -0.00051 0.00000 -0.00260 -0.00368 2.19715 A11 2.07569 -0.00229 0.00000 -0.01117 -0.01105 2.06464 A12 2.00437 0.00273 0.00000 0.01182 0.01237 2.01674 A13 2.08460 -0.00108 0.00000 -0.01315 -0.01453 2.07007 A14 1.65635 -0.00176 0.00000 -0.00783 -0.00795 1.64840 A15 2.16514 0.00090 0.00000 0.01157 0.00762 2.17276 A16 1.84850 0.00490 0.00000 0.10511 0.10468 1.95318 A17 2.02202 0.00072 0.00000 0.00728 0.01191 2.03392 A18 1.35394 -0.00589 0.00000 -0.12615 -0.12442 1.22952 A19 2.05539 -0.00021 0.00000 -0.01245 -0.01239 2.04300 A20 2.13921 0.00018 0.00000 0.00395 0.00370 2.14291 A21 2.08798 0.00000 0.00000 0.00796 0.00802 2.09600 A22 2.12750 0.00023 0.00000 0.00597 0.00578 2.13329 A23 2.05938 -0.00038 0.00000 -0.01613 -0.01606 2.04332 A24 2.09552 0.00013 0.00000 0.00976 0.00983 2.10535 A25 2.08431 0.00150 0.00000 0.00292 0.00285 2.08716 A26 2.11162 -0.00043 0.00000 0.01009 0.01013 2.12175 A27 2.08725 -0.00108 0.00000 -0.01301 -0.01297 2.07427 A28 2.09102 0.00173 0.00000 0.00348 0.00340 2.09442 A29 2.10778 -0.00061 0.00000 0.00912 0.00915 2.11694 A30 2.08437 -0.00111 0.00000 -0.01261 -0.01257 2.07180 A31 1.15105 0.00370 0.00000 0.02524 0.02457 1.17561 A32 1.81920 -0.00250 0.00000 -0.04399 -0.04370 1.77550 A33 1.94490 -0.00147 0.00000 0.00640 0.00577 1.95067 A34 1.89864 -0.00250 0.00000 -0.05262 -0.05216 1.84648 A35 2.10723 0.00040 0.00000 0.03772 0.03745 2.14469 A36 2.21939 0.00223 0.00000 0.01889 0.01877 2.23816 D1 -1.70549 0.00763 0.00000 0.15191 0.15310 -1.55239 D2 1.51693 0.00893 0.00000 0.18927 0.19040 1.70733 D3 0.19825 0.00284 0.00000 0.07166 0.07126 0.26951 D4 -2.86252 0.00415 0.00000 0.10903 0.10857 -2.75395 D5 2.22077 0.00246 0.00000 0.08777 0.08755 2.30832 D6 -0.84000 0.00377 0.00000 0.12513 0.12486 -0.71514 D7 -0.16858 -0.00220 0.00000 -0.05932 -0.05962 -0.22819 D8 -1.99265 -0.00097 0.00000 -0.02228 -0.02265 -2.01530 D9 1.84233 -0.00047 0.00000 -0.01349 -0.01401 1.82833 D10 1.99690 -0.00227 0.00000 -0.06508 -0.06390 1.93300 D11 0.17283 -0.00104 0.00000 -0.02803 -0.02693 0.14589 D12 -2.27537 -0.00054 0.00000 -0.01925 -0.01829 -2.29367 D13 -2.32711 -0.00218 0.00000 -0.06666 -0.06659 -2.39371 D14 2.13200 -0.00095 0.00000 -0.02961 -0.02962 2.10238 D15 -0.31620 -0.00045 0.00000 -0.02082 -0.02098 -0.33718 D16 0.01218 -0.00026 0.00000 -0.00284 -0.00278 0.00940 D17 -3.05280 0.00080 0.00000 0.02932 0.02906 -3.02373 D18 3.07117 -0.00154 0.00000 -0.04056 -0.04020 3.03096 D19 0.00619 -0.00048 0.00000 -0.00840 -0.00836 -0.00217 D20 -0.06153 -0.00079 0.00000 -0.02434 -0.02425 -0.08578 D21 3.11767 0.00000 0.00000 -0.00762 -0.00761 3.11007 D22 -3.13141 0.00023 0.00000 0.00855 0.00857 -3.12284 D23 0.04779 0.00102 0.00000 0.02527 0.02521 0.07300 D24 -2.07074 -0.00585 0.00000 -0.15699 -0.15651 -2.22725 D25 -0.12701 -0.00148 0.00000 -0.04102 -0.04162 -0.16863 D26 1.23969 -0.00982 0.00000 -0.19929 -0.19922 1.04047 D27 0.99696 -0.00706 0.00000 -0.18885 -0.18846 0.80850 D28 2.94069 -0.00269 0.00000 -0.07288 -0.07357 2.86712 D29 -1.97580 -0.01103 0.00000 -0.23116 -0.23117 -2.20697 D30 -0.05723 -0.00035 0.00000 -0.01331 -0.01324 -0.07047 D31 3.12679 -0.00001 0.00000 -0.00271 -0.00274 3.12405 D32 -3.13061 0.00070 0.00000 0.01581 0.01591 -3.11470 D33 0.05341 0.00104 0.00000 0.02641 0.02641 0.07982 D34 0.14784 0.00225 0.00000 0.05219 0.05331 0.20114 D35 1.85162 0.00147 0.00000 0.03089 0.03145 1.88307 D36 -1.62455 0.00225 0.00000 0.04403 0.04459 -1.57995 D37 2.28598 0.00178 0.00000 0.06473 0.06699 2.35297 D38 -2.29342 0.00101 0.00000 0.04342 0.04514 -2.24829 D39 0.51360 0.00178 0.00000 0.05656 0.05828 0.57188 D40 -2.01325 0.00070 0.00000 0.03312 0.03086 -1.98239 D41 -0.30947 -0.00007 0.00000 0.01181 0.00900 -0.30047 D42 2.49755 0.00071 0.00000 0.02495 0.02214 2.51969 D43 -0.05199 -0.00084 0.00000 -0.02076 -0.02081 -0.07280 D44 3.08427 -0.00098 0.00000 -0.02290 -0.02296 3.06131 D45 3.12789 -0.00002 0.00000 -0.00331 -0.00325 3.12463 D46 -0.01904 -0.00017 0.00000 -0.00545 -0.00541 -0.02444 D47 0.05449 0.00076 0.00000 0.01923 0.01928 0.07376 D48 -3.08268 0.00068 0.00000 0.01804 0.01806 -3.06462 D49 -3.13039 0.00041 0.00000 0.00780 0.00779 -3.12260 D50 0.01563 0.00033 0.00000 0.00661 0.00658 0.02220 D51 -0.00002 -0.00012 0.00000 -0.00205 -0.00206 -0.00209 D52 -3.13635 0.00002 0.00000 -0.00001 -0.00003 -3.13638 D53 3.13721 -0.00004 0.00000 -0.00082 -0.00082 3.13639 D54 0.00088 0.00010 0.00000 0.00122 0.00121 0.00209 Item Value Threshold Converged? Maximum Force 0.014619 0.000450 NO RMS Force 0.004145 0.000300 NO Maximum Displacement 0.250703 0.001800 NO RMS Displacement 0.073138 0.001200 NO Predicted change in Energy=-2.308199D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359612 -1.279522 -0.188884 2 6 0 -0.829688 -0.532071 -0.151771 3 6 0 -0.972348 0.897850 -0.150203 4 6 0 0.060999 1.815644 -0.196353 5 1 0 -1.932668 -2.399511 0.062108 6 1 0 0.815925 -1.567108 -1.127777 7 6 0 -2.039989 -1.312998 0.044687 8 6 0 -2.302831 1.458854 0.042817 9 1 0 0.095211 2.597169 0.554632 10 6 0 -3.408296 0.680798 0.138923 11 6 0 -3.271175 -0.748951 0.141032 12 1 0 -2.385759 2.546773 0.057382 13 1 0 -4.405215 1.113176 0.212181 14 1 0 -4.170130 -1.360976 0.213998 15 16 0 2.346657 -0.362929 0.248587 16 1 0 0.390319 -2.081451 0.557391 17 1 0 0.781214 1.882075 -0.991881 18 8 0 3.009794 -0.493188 -1.009586 19 8 0 2.824625 -0.729449 1.538799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405167 0.000000 3 C 2.552756 1.437021 0.000000 4 C 3.109546 2.511389 1.382853 0.000000 5 H 2.563575 2.179367 3.440913 4.670015 0.000000 6 H 1.082796 2.175300 3.198373 3.588937 3.108615 7 C 2.411174 1.453709 2.462862 3.776327 1.091940 8 C 3.826355 2.484310 1.456766 2.402539 3.876128 9 H 3.956192 3.338651 2.127007 1.084403 5.414950 10 C 4.259981 2.864398 2.462630 3.665556 3.416384 11 C 3.684150 2.468528 2.842777 4.218337 2.126542 12 H 4.715744 3.456065 2.181689 2.566234 4.966995 13 H 5.346909 3.952682 3.458651 4.539541 4.298254 14 H 4.548352 3.461130 3.932016 5.306765 2.471409 15 S 2.231563 3.205942 3.572729 3.188789 4.742896 16 H 1.095883 2.095687 3.351684 3.982955 2.396400 17 H 3.289111 3.021406 2.179931 1.075168 5.177647 18 O 2.883634 3.934334 4.304763 3.832420 5.404676 19 O 3.060026 4.031251 4.462940 4.138342 5.253718 6 7 8 9 10 6 H 0.000000 7 C 3.097659 0.000000 8 C 4.500375 2.784286 0.000000 9 H 4.548750 4.484253 2.703391 0.000000 10 C 4.949915 2.419993 1.355235 4.014954 0.000000 11 C 4.357023 1.357664 2.412828 4.764466 1.436311 12 H 5.345970 3.875248 1.091173 2.530812 2.129341 13 H 6.019943 3.392443 2.137334 4.751141 1.089112 14 H 5.167552 2.137397 3.386377 5.828900 2.180566 15 S 2.384861 4.492980 4.997896 3.731601 5.849861 16 H 1.812589 2.599958 4.477901 4.687918 4.715359 17 H 3.452033 4.386588 3.280404 1.836753 4.502641 18 O 2.445472 5.223399 5.756909 4.526796 6.624893 19 O 3.441972 5.122242 5.772125 4.414144 6.541999 11 12 13 14 15 11 C 0.000000 12 H 3.413613 0.000000 13 H 2.181428 2.481404 0.000000 14 H 1.089962 4.298722 2.485297 0.000000 15 S 5.632106 5.558658 6.911439 6.592860 0.000000 16 H 3.918604 5.420062 5.772518 4.629762 2.622200 17 H 4.962625 3.401836 5.379593 6.040474 3.004899 18 O 6.390612 6.284248 7.684757 7.334952 1.428187 19 O 6.254032 6.330586 7.577979 7.147063 1.423881 16 17 18 19 16 H 0.000000 17 H 4.273474 0.000000 18 O 3.440879 3.257109 0.000000 19 O 2.952442 4.171322 2.566003 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 0.520355 -1.092051 -0.354851 2 6 0 -0.757809 -0.519728 -0.239800 3 6 0 -1.092602 0.872665 -0.120696 4 6 0 -0.194518 1.924124 -0.108023 5 1 0 -1.592007 -2.531576 -0.160920 6 1 0 0.987035 -1.240379 -1.320592 7 6 0 -1.845809 -1.471980 -0.088987 8 6 0 -2.481349 1.229382 0.136792 9 1 0 -0.247047 2.642050 0.702997 10 6 0 -3.468487 0.302144 0.186259 11 6 0 -3.139110 -1.091124 0.070918 12 1 0 -2.710355 2.291215 0.240353 13 1 0 -4.512530 0.586864 0.309036 14 1 0 -3.944776 -1.824317 0.107645 15 16 0 2.375672 0.051165 0.125493 16 1 0 0.678546 -1.937907 0.323722 17 1 0 0.489327 2.150364 -0.906245 18 8 0 3.017678 0.111405 -1.148836 19 8 0 2.931951 -0.345848 1.374641 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2579075 0.5201344 0.4685954 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 325.3114461817 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.011910 0.001535 0.000554 Ang= -1.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.648155105130E-01 A.U. after 18 cycles NFock= 17 Conv=0.99D-08 -V/T= 1.0019 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 -0.006631364 -0.004957059 -0.000441121 2 6 0.009288126 -0.007605686 -0.006422795 3 6 0.010422184 0.013632372 -0.004878982 4 6 -0.003304890 -0.009243832 -0.000822573 5 1 0.000292668 -0.000122642 -0.000097469 6 1 0.004719059 0.008193234 -0.002074447 7 6 -0.002435034 -0.002518688 0.010194650 8 6 -0.003753728 0.001735163 0.009323031 9 1 -0.003334374 0.007289183 -0.008988025 10 6 -0.001624913 0.003115193 0.000430191 11 6 -0.000780895 -0.003461348 0.000061903 12 1 0.000294383 0.000229179 -0.000218959 13 1 -0.000308347 -0.000418676 -0.000158589 14 1 -0.000353229 0.000335630 -0.000346481 15 16 -0.009689540 0.009127176 0.002301961 16 1 -0.000798653 -0.005530848 -0.005114965 17 1 0.008754813 -0.009273516 0.007371828 18 8 0.001312476 0.000782794 -0.000352396 19 8 -0.002068743 -0.001307631 0.000233239 ------------------------------------------------------------------- Cartesian Forces: Max 0.013632372 RMS 0.005330870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010799708 RMS 0.003149038 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 --- -0.06722 -0.00497 0.00290 0.00758 0.00973 Eigenvalues --- 0.01125 0.01230 0.01418 0.01698 0.01771 Eigenvalues --- 0.01885 0.02428 0.02695 0.02718 0.02753 Eigenvalues --- 0.02854 0.03048 0.03471 0.03571 0.04529 Eigenvalues --- 0.05021 0.05634 0.06123 0.07021 0.08770 Eigenvalues --- 0.10800 0.10947 0.11095 0.11237 0.12724 Eigenvalues --- 0.14977 0.15363 0.16226 0.23815 0.23867 Eigenvalues --- 0.24046 0.25085 0.25706 0.26397 0.26451 Eigenvalues --- 0.27698 0.28090 0.35051 0.41662 0.45168 Eigenvalues --- 0.47066 0.47952 0.51721 0.53744 0.57507 Eigenvalues --- 0.69485 Eigenvectors required to have negative eigenvalues: R3 R10 D29 D26 D2 1 -0.65131 -0.54142 0.21356 0.19254 -0.16560 A18 A31 D1 A4 D27 1 0.15495 0.14462 -0.14284 0.11931 0.09520 RFO step: Lambda0=3.278442910D-04 Lambda=-2.94030056D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.05694714 RMS(Int)= 0.00655961 Iteration 2 RMS(Cart)= 0.00889945 RMS(Int)= 0.00051166 Iteration 3 RMS(Cart)= 0.00002346 RMS(Int)= 0.00051145 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65538 -0.00376 0.00000 -0.01292 -0.01295 2.64243 R2 2.04619 0.00161 0.00000 0.00497 0.00497 2.05116 R3 4.21704 -0.00115 0.00000 -0.01753 -0.01753 4.19951 R4 2.07092 0.00054 0.00000 0.00126 0.00126 2.07217 R5 2.71558 0.01026 0.00000 0.02166 0.02136 2.73694 R6 2.74711 0.00526 0.00000 0.00431 0.00430 2.75141 R7 2.61321 -0.00682 0.00000 -0.01253 -0.01276 2.60046 R8 2.75289 0.00602 0.00000 0.00586 0.00581 2.75869 R9 2.04923 -0.00108 0.00000 0.00085 0.00085 2.05008 R10 6.02594 -0.01080 0.00000 -0.26625 -0.26602 5.75992 R11 2.03177 -0.00016 0.00000 0.00012 0.00012 2.03189 R12 2.06347 0.00015 0.00000 -0.00037 -0.00037 2.06310 R13 2.56561 0.00180 0.00000 0.00381 0.00389 2.56951 R14 2.56102 0.00208 0.00000 0.00469 0.00469 2.56571 R15 2.06202 0.00020 0.00000 -0.00010 -0.00010 2.06192 R16 2.71423 0.00415 0.00000 0.00399 0.00406 2.71830 R17 2.05812 0.00011 0.00000 -0.00031 -0.00031 2.05782 R18 2.05973 0.00008 0.00000 -0.00036 -0.00036 2.05937 R19 2.69888 0.00085 0.00000 0.00221 0.00221 2.70109 R20 2.69074 -0.00015 0.00000 -0.00069 -0.00069 2.69005 A1 2.11866 0.00109 0.00000 0.00352 0.00343 2.12209 A2 2.12937 -0.00561 0.00000 -0.06704 -0.06712 2.06224 A3 1.97684 0.00154 0.00000 0.01371 0.01391 1.99075 A4 1.47448 0.00023 0.00000 0.01552 0.01441 1.48888 A5 1.96526 -0.00031 0.00000 -0.00113 -0.00152 1.96375 A6 1.71340 0.00224 0.00000 0.03291 0.03401 1.74741 A7 2.23110 0.00050 0.00000 -0.01068 -0.01126 2.21984 A8 2.00697 0.00009 0.00000 0.00868 0.00930 2.01627 A9 2.03951 -0.00068 0.00000 0.00116 0.00110 2.04061 A10 2.19715 0.00070 0.00000 -0.00218 -0.00288 2.19428 A11 2.06464 -0.00161 0.00000 -0.00611 -0.00587 2.05877 A12 2.01674 0.00080 0.00000 0.00688 0.00717 2.02391 A13 2.07007 -0.00080 0.00000 -0.00989 -0.01082 2.05925 A14 1.64840 -0.00052 0.00000 0.01302 0.01186 1.66026 A15 2.17276 0.00139 0.00000 0.01158 0.01138 2.18413 A16 1.95318 0.00438 0.00000 0.05182 0.05165 2.00483 A17 2.03392 -0.00028 0.00000 -0.00205 -0.00086 2.03307 A18 1.22952 -0.00567 0.00000 -0.05742 -0.05592 1.17360 A19 2.04300 -0.00040 0.00000 -0.00119 -0.00114 2.04187 A20 2.14291 0.00018 0.00000 -0.00054 -0.00064 2.14227 A21 2.09600 0.00020 0.00000 0.00151 0.00154 2.09753 A22 2.13329 0.00032 0.00000 0.00222 0.00209 2.13538 A23 2.04332 -0.00053 0.00000 -0.00262 -0.00256 2.04076 A24 2.10535 0.00021 0.00000 0.00046 0.00054 2.10589 A25 2.08716 0.00084 0.00000 0.00171 0.00166 2.08882 A26 2.12175 0.00009 0.00000 0.00072 0.00074 2.12249 A27 2.07427 -0.00093 0.00000 -0.00241 -0.00239 2.07188 A28 2.09442 0.00089 0.00000 0.00107 0.00111 2.09554 A29 2.11694 0.00003 0.00000 0.00102 0.00100 2.11793 A30 2.07180 -0.00092 0.00000 -0.00208 -0.00211 2.06969 A31 1.17561 0.00374 0.00000 0.04618 0.04578 1.22139 A32 1.77550 -0.00151 0.00000 -0.01049 -0.01009 1.76541 A33 1.95067 -0.00104 0.00000 -0.00160 -0.00193 1.94874 A34 1.84648 -0.00237 0.00000 -0.03424 -0.03467 1.81181 A35 2.14469 0.00119 0.00000 0.02210 0.02228 2.16696 A36 2.23816 0.00091 0.00000 0.00186 0.00171 2.23987 D1 -1.55239 0.00682 0.00000 0.09167 0.09125 -1.46115 D2 1.70733 0.00772 0.00000 0.10026 0.09968 1.80702 D3 0.26951 0.00359 0.00000 0.06354 0.06213 0.33164 D4 -2.75395 0.00449 0.00000 0.07213 0.07057 -2.68338 D5 2.30832 0.00373 0.00000 0.06950 0.06901 2.37733 D6 -0.71514 0.00462 0.00000 0.07808 0.07745 -0.63769 D7 -0.22819 -0.00271 0.00000 -0.05273 -0.05314 -0.28133 D8 -2.01530 -0.00116 0.00000 -0.02498 -0.02505 -2.04034 D9 1.82833 -0.00025 0.00000 -0.01715 -0.01723 1.81110 D10 1.93300 -0.00292 0.00000 -0.05806 -0.05859 1.87441 D11 0.14589 -0.00137 0.00000 -0.03031 -0.03049 0.11540 D12 -2.29367 -0.00046 0.00000 -0.02248 -0.02268 -2.31634 D13 -2.39371 -0.00331 0.00000 -0.05891 -0.05920 -2.45291 D14 2.10238 -0.00176 0.00000 -0.03117 -0.03111 2.07127 D15 -0.33718 -0.00085 0.00000 -0.02333 -0.02329 -0.36048 D16 0.00940 -0.00102 0.00000 -0.01663 -0.01775 -0.00835 D17 -3.02373 0.00013 0.00000 -0.00058 -0.00128 -3.02501 D18 3.03096 -0.00189 0.00000 -0.02494 -0.02583 3.00513 D19 -0.00217 -0.00074 0.00000 -0.00889 -0.00935 -0.01152 D20 -0.08578 -0.00038 0.00000 -0.00301 -0.00284 -0.08862 D21 3.11007 0.00020 0.00000 0.00162 0.00204 3.11210 D22 -3.12284 0.00033 0.00000 0.00551 0.00566 -3.11718 D23 0.07300 0.00091 0.00000 0.01014 0.01053 0.08354 D24 -2.22725 -0.00647 0.00000 -0.10076 -0.10028 -2.32753 D25 -0.16863 -0.00186 0.00000 -0.03373 -0.03445 -0.20307 D26 1.04047 -0.00942 0.00000 -0.09699 -0.09719 0.94328 D27 0.80850 -0.00773 0.00000 -0.11711 -0.11716 0.69134 D28 2.86712 -0.00311 0.00000 -0.05009 -0.05133 2.81579 D29 -2.20697 -0.01068 0.00000 -0.11335 -0.11407 -2.32104 D30 -0.07047 0.00015 0.00000 0.00268 0.00292 -0.06755 D31 3.12405 0.00005 0.00000 0.00140 0.00139 3.12544 D32 -3.11470 0.00117 0.00000 0.01755 0.01832 -3.09638 D33 0.07982 0.00107 0.00000 0.01627 0.01679 0.09661 D34 0.20114 0.00278 0.00000 0.04732 0.04848 0.24962 D35 1.88307 0.00291 0.00000 0.05997 0.06005 1.94312 D36 -1.57995 0.00226 0.00000 0.02924 0.02938 -1.55058 D37 2.35297 0.00316 0.00000 0.06152 0.06288 2.41585 D38 -2.24829 0.00329 0.00000 0.07417 0.07446 -2.17383 D39 0.57188 0.00263 0.00000 0.04344 0.04378 0.61566 D40 -1.98239 0.00022 0.00000 0.03096 0.03131 -1.95108 D41 -0.30047 0.00035 0.00000 0.04361 0.04289 -0.25758 D42 2.51969 -0.00031 0.00000 0.01288 0.01221 2.53191 D43 -0.07280 -0.00054 0.00000 -0.00474 -0.00480 -0.07760 D44 3.06131 -0.00062 0.00000 -0.00412 -0.00427 3.05703 D45 3.12463 0.00008 0.00000 0.00011 0.00031 3.12495 D46 -0.02444 -0.00001 0.00000 0.00073 0.00084 -0.02361 D47 0.07376 0.00041 0.00000 0.00328 0.00337 0.07713 D48 -3.06462 0.00019 0.00000 0.00001 -0.00010 -3.06472 D49 -3.12260 0.00049 0.00000 0.00452 0.00486 -3.11773 D50 0.02220 0.00028 0.00000 0.00125 0.00140 0.02360 D51 -0.00209 -0.00017 0.00000 -0.00210 -0.00230 -0.00438 D52 -3.13638 -0.00009 0.00000 -0.00271 -0.00282 -3.13921 D53 3.13639 0.00004 0.00000 0.00109 0.00107 3.13746 D54 0.00209 0.00011 0.00000 0.00048 0.00055 0.00263 Item Value Threshold Converged? Maximum Force 0.010800 0.000450 NO RMS Force 0.003149 0.000300 NO Maximum Displacement 0.229782 0.001800 NO RMS Displacement 0.062026 0.001200 NO Predicted change in Energy=-1.317650D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.354041 -1.307965 -0.240332 2 6 0 -0.826543 -0.561165 -0.178773 3 6 0 -0.950374 0.881850 -0.174686 4 6 0 0.092902 1.777927 -0.222443 5 1 0 -1.946298 -2.415052 0.073933 6 1 0 0.839140 -1.527657 -1.186147 7 6 0 -2.042419 -1.327742 0.053386 8 6 0 -2.275109 1.454493 0.045052 9 1 0 0.082222 2.609287 0.474431 10 6 0 -3.387833 0.685963 0.165869 11 6 0 -3.266244 -0.747335 0.172663 12 1 0 -2.346482 2.543170 0.060308 13 1 0 -4.378978 1.127317 0.258885 14 1 0 -4.171193 -1.346939 0.268291 15 16 0 2.261204 -0.300752 0.295208 16 1 0 0.382921 -2.156623 0.453468 17 1 0 0.866030 1.788422 -0.969626 18 8 0 2.968872 -0.371592 -0.944649 19 8 0 2.710398 -0.681423 1.591245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398313 0.000000 3 C 2.549725 1.448325 0.000000 4 C 3.096973 2.513690 1.376103 0.000000 5 H 2.572152 2.180506 3.453004 4.671963 0.000000 6 H 1.085427 2.173341 3.167197 3.523135 3.183385 7 C 2.414473 1.455985 2.475253 3.779002 1.091743 8 C 3.824271 2.492252 1.459838 2.404919 3.883597 9 H 3.991195 3.362186 2.114627 1.084854 5.433164 10 C 4.259386 2.869550 2.468918 3.668608 3.420930 11 C 3.686643 2.471904 2.852744 4.221009 2.129151 12 H 4.713221 3.464718 2.182733 2.572186 4.974363 13 H 5.346146 3.957563 3.464615 4.544521 4.301222 14 H 4.553895 3.464677 3.941751 5.309247 2.475640 15 S 2.222285 3.134749 3.454502 3.048016 4.714053 16 H 1.096547 2.099528 3.377066 4.002706 2.374046 17 H 3.222051 3.001801 2.180167 1.075231 5.164049 18 O 2.865343 3.876555 4.186221 3.662406 5.419606 19 O 3.049532 3.956940 4.354721 4.023575 5.195433 6 7 8 9 10 6 H 0.000000 7 C 3.143213 0.000000 8 C 4.484152 2.791961 0.000000 9 H 4.521587 4.493504 2.659873 0.000000 10 C 4.959372 2.424418 1.357716 3.979406 0.000000 11 C 4.394252 1.359724 2.417991 4.750810 1.438462 12 H 5.317280 3.882842 1.091120 2.464645 2.131847 13 H 6.030403 3.395446 2.139868 4.705847 1.088950 14 H 5.220296 2.139681 3.390131 5.812551 2.181016 15 S 2.392064 4.431066 4.870482 3.639837 5.736022 16 H 1.814407 2.594105 4.502454 4.775434 4.730919 17 H 3.323249 4.383618 3.317806 1.836703 4.538736 18 O 2.435274 5.198397 5.640339 4.385451 6.539065 19 O 3.454218 5.037063 5.639870 4.356990 6.410138 11 12 13 14 15 11 C 0.000000 12 H 3.418480 0.000000 13 H 2.181726 2.484977 0.000000 14 H 1.089771 4.301833 2.482982 0.000000 15 S 5.546813 5.419764 6.792106 6.516974 0.000000 16 H 3.921907 5.449062 5.787729 4.629237 2.645232 17 H 4.981022 3.456971 5.427376 6.061068 2.812643 18 O 6.345568 6.144816 7.595137 7.307739 1.429356 19 O 6.143043 6.189815 7.436799 7.039135 1.423515 16 17 18 19 16 H 0.000000 17 H 4.221608 0.000000 18 O 3.439216 3.014668 0.000000 19 O 2.981258 4.007479 2.567793 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 0.518538 -1.134509 -0.438074 2 6 0 -0.739561 -0.543417 -0.286172 3 6 0 -1.032628 0.868205 -0.148039 4 6 0 -0.104267 1.883880 -0.133637 5 1 0 -1.624709 -2.533485 -0.182487 6 1 0 0.997796 -1.209867 -1.409045 7 6 0 -1.849030 -1.468081 -0.101874 8 6 0 -2.408546 1.255786 0.148198 9 1 0 -0.192221 2.643084 0.636287 10 6 0 -3.418715 0.351427 0.219499 11 6 0 -3.128697 -1.051817 0.093130 12 1 0 -2.607400 2.322353 0.264112 13 1 0 -4.451803 0.660483 0.371241 14 1 0 -3.953318 -1.761939 0.150819 15 16 0 2.308617 0.043366 0.150803 16 1 0 0.668002 -2.031498 0.174695 17 1 0 0.639631 2.053206 -0.891307 18 8 0 2.982470 0.167927 -1.103576 19 8 0 2.837979 -0.393557 1.397907 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2428871 0.5383074 0.4837538 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 326.6863954847 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.005547 0.001881 0.005136 Ang= -0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.524759949889E-01 A.U. after 18 cycles NFock= 17 Conv=0.41D-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 -0.005049818 -0.004677482 -0.001923005 2 6 0.005361729 -0.001864934 -0.004005587 3 6 0.007753453 0.005793872 -0.003659430 4 6 -0.002120389 -0.008859627 -0.000709584 5 1 0.000176511 0.000019992 0.000027409 6 1 0.004519904 0.007633150 -0.000562998 7 6 -0.004580845 0.000238385 0.008927778 8 6 -0.006321178 -0.001329099 0.007947497 9 1 -0.000904178 0.006709836 -0.008929639 10 6 0.002437890 0.004669744 0.000176356 11 6 0.002731460 -0.004065775 -0.000345228 12 1 0.000069508 0.000044711 -0.000322124 13 1 -0.000135788 -0.000291451 -0.000057631 14 1 -0.000171412 0.000260558 -0.000182863 15 16 -0.010232003 0.007270856 0.001307477 16 1 -0.000284384 -0.004385245 -0.005600623 17 1 0.006726641 -0.007421508 0.006964293 18 8 0.001541555 0.001360347 0.000543791 19 8 -0.001518655 -0.001106329 0.000404109 ------------------------------------------------------------------- Cartesian Forces: Max 0.010232003 RMS 0.004431550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010502484 RMS 0.002648387 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 --- -0.06711 0.00105 0.00330 0.00748 0.01056 Eigenvalues --- 0.01123 0.01229 0.01412 0.01702 0.01773 Eigenvalues --- 0.01889 0.02430 0.02695 0.02718 0.02761 Eigenvalues --- 0.02870 0.03049 0.03489 0.03547 0.04511 Eigenvalues --- 0.05046 0.05629 0.06164 0.07037 0.08836 Eigenvalues --- 0.10780 0.10946 0.11036 0.11217 0.12564 Eigenvalues --- 0.14971 0.15366 0.16197 0.23816 0.23870 Eigenvalues --- 0.24320 0.25080 0.25708 0.26402 0.26458 Eigenvalues --- 0.27702 0.28090 0.34967 0.41587 0.45170 Eigenvalues --- 0.47095 0.47953 0.51708 0.53738 0.57508 Eigenvalues --- 0.69641 Eigenvectors required to have negative eigenvalues: R3 R10 D29 D26 D2 1 -0.65235 -0.52852 0.21818 0.19663 -0.17093 A18 A31 D1 A4 D27 1 0.15390 0.15058 -0.14903 0.11629 0.10099 RFO step: Lambda0=2.103952346D-04 Lambda=-2.37607177D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.529 Iteration 1 RMS(Cart)= 0.06247382 RMS(Int)= 0.00629307 Iteration 2 RMS(Cart)= 0.00843436 RMS(Int)= 0.00058741 Iteration 3 RMS(Cart)= 0.00001970 RMS(Int)= 0.00058729 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64243 -0.00204 0.00000 -0.00958 -0.00977 2.63265 R2 2.05116 0.00097 0.00000 0.00416 0.00416 2.05532 R3 4.19951 -0.00148 0.00000 -0.04694 -0.04696 4.15255 R4 2.07217 -0.00016 0.00000 -0.00062 -0.00062 2.07155 R5 2.73694 0.00379 0.00000 0.00310 0.00247 2.73941 R6 2.75141 0.00343 0.00000 0.01368 0.01363 2.76505 R7 2.60046 -0.00425 0.00000 -0.01446 -0.01479 2.58567 R8 2.75869 0.00465 0.00000 0.01756 0.01745 2.77615 R9 2.05008 -0.00059 0.00000 0.00127 0.00127 2.05135 R10 5.75992 -0.01050 0.00000 -0.26099 -0.26050 5.49942 R11 2.03189 -0.00008 0.00000 0.00032 0.00032 2.03221 R12 2.06310 0.00000 0.00000 0.00007 0.00007 2.06317 R13 2.56951 -0.00256 0.00000 -0.01416 -0.01403 2.55548 R14 2.56571 -0.00293 0.00000 -0.01516 -0.01513 2.55058 R15 2.06192 0.00004 0.00000 0.00029 0.00029 2.06220 R16 2.71830 0.00285 0.00000 0.01497 0.01514 2.73344 R17 2.05782 0.00000 0.00000 0.00039 0.00039 2.05821 R18 2.05937 -0.00002 0.00000 0.00003 0.00003 2.05940 R19 2.70109 0.00022 0.00000 0.00203 0.00203 2.70312 R20 2.69005 0.00018 0.00000 0.00102 0.00102 2.69107 A1 2.12209 0.00130 0.00000 0.01169 0.01157 2.13366 A2 2.06224 -0.00458 0.00000 -0.06965 -0.07003 1.99221 A3 1.99075 0.00136 0.00000 0.01480 0.01494 2.00569 A4 1.48888 -0.00025 0.00000 0.01144 0.01067 1.49955 A5 1.96375 -0.00050 0.00000 -0.00682 -0.00721 1.95653 A6 1.74741 0.00170 0.00000 0.03228 0.03367 1.78108 A7 2.21984 0.00033 0.00000 -0.00917 -0.01032 2.20952 A8 2.01627 0.00016 0.00000 0.00675 0.00789 2.02416 A9 2.04061 -0.00054 0.00000 0.00215 0.00218 2.04279 A10 2.19428 0.00063 0.00000 -0.00091 -0.00210 2.19217 A11 2.05877 -0.00132 0.00000 -0.00633 -0.00599 2.05279 A12 2.02391 0.00061 0.00000 0.00619 0.00693 2.03084 A13 2.05925 -0.00018 0.00000 -0.00160 -0.00201 2.05724 A14 1.66026 -0.00063 0.00000 0.00113 -0.00008 1.66019 A15 2.18413 0.00115 0.00000 0.01834 0.01773 2.20187 A16 2.00483 0.00324 0.00000 0.04574 0.04552 2.05034 A17 2.03307 -0.00069 0.00000 -0.01622 -0.01516 2.01791 A18 1.17360 -0.00424 0.00000 -0.04512 -0.04334 1.13026 A19 2.04187 -0.00029 0.00000 -0.00480 -0.00469 2.03718 A20 2.14227 0.00021 0.00000 -0.00102 -0.00123 2.14104 A21 2.09753 0.00006 0.00000 0.00574 0.00582 2.10336 A22 2.13538 0.00034 0.00000 0.00211 0.00184 2.13722 A23 2.04076 -0.00031 0.00000 -0.00642 -0.00630 2.03446 A24 2.10589 -0.00003 0.00000 0.00451 0.00466 2.11056 A25 2.08882 0.00064 0.00000 0.00223 0.00218 2.09100 A26 2.12249 0.00001 0.00000 0.00517 0.00519 2.12768 A27 2.07188 -0.00065 0.00000 -0.00740 -0.00738 2.06450 A28 2.09554 0.00064 0.00000 0.00096 0.00103 2.09657 A29 2.11793 -0.00001 0.00000 0.00557 0.00553 2.12347 A30 2.06969 -0.00063 0.00000 -0.00653 -0.00656 2.06313 A31 1.22139 0.00269 0.00000 0.04594 0.04526 1.26665 A32 1.76541 -0.00105 0.00000 -0.00816 -0.00750 1.75791 A33 1.94874 -0.00025 0.00000 0.00451 0.00383 1.95257 A34 1.81181 -0.00229 0.00000 -0.04397 -0.04449 1.76732 A35 2.16696 0.00144 0.00000 0.03043 0.03037 2.19733 A36 2.23987 0.00040 0.00000 -0.00152 -0.00163 2.23824 D1 -1.46115 0.00654 0.00000 0.10652 0.10628 -1.35487 D2 1.80702 0.00711 0.00000 0.10879 0.10844 1.91545 D3 0.33164 0.00365 0.00000 0.07781 0.07605 0.40769 D4 -2.68338 0.00422 0.00000 0.08008 0.07821 -2.60517 D5 2.37733 0.00357 0.00000 0.08036 0.07969 2.45702 D6 -0.63769 0.00414 0.00000 0.08263 0.08185 -0.55584 D7 -0.28133 -0.00292 0.00000 -0.06609 -0.06663 -0.34796 D8 -2.04034 -0.00116 0.00000 -0.02769 -0.02783 -2.06817 D9 1.81110 -0.00063 0.00000 -0.02228 -0.02232 1.78877 D10 1.87441 -0.00273 0.00000 -0.06361 -0.06410 1.81031 D11 0.11540 -0.00098 0.00000 -0.02521 -0.02530 0.09010 D12 -2.31634 -0.00044 0.00000 -0.01980 -0.01980 -2.33614 D13 -2.45291 -0.00330 0.00000 -0.06924 -0.06967 -2.52257 D14 2.07127 -0.00155 0.00000 -0.03084 -0.03086 2.04040 D15 -0.36048 -0.00101 0.00000 -0.02543 -0.02536 -0.38584 D16 -0.00835 -0.00100 0.00000 -0.02094 -0.02208 -0.03044 D17 -3.02501 -0.00016 0.00000 -0.01082 -0.01149 -3.03650 D18 3.00513 -0.00153 0.00000 -0.02296 -0.02392 2.98121 D19 -0.01152 -0.00069 0.00000 -0.01284 -0.01333 -0.02485 D20 -0.08862 -0.00014 0.00000 0.00326 0.00344 -0.08518 D21 3.11210 0.00022 0.00000 0.00471 0.00515 3.11725 D22 -3.11718 0.00031 0.00000 0.00620 0.00639 -3.11079 D23 0.08354 0.00067 0.00000 0.00765 0.00810 0.09164 D24 -2.32753 -0.00550 0.00000 -0.09767 -0.09727 -2.42480 D25 -0.20307 -0.00208 0.00000 -0.04212 -0.04271 -0.24578 D26 0.94328 -0.00806 0.00000 -0.10139 -0.10164 0.84164 D27 0.69134 -0.00645 0.00000 -0.10839 -0.10856 0.58278 D28 2.81579 -0.00302 0.00000 -0.05285 -0.05399 2.76180 D29 -2.32104 -0.00900 0.00000 -0.11211 -0.11292 -2.43397 D30 -0.06755 0.00035 0.00000 0.01124 0.01148 -0.05607 D31 3.12544 0.00017 0.00000 0.00654 0.00652 3.13196 D32 -3.09638 0.00108 0.00000 0.02078 0.02164 -3.07474 D33 0.09661 0.00091 0.00000 0.01607 0.01668 0.11328 D34 0.24962 0.00295 0.00000 0.06038 0.06183 0.31145 D35 1.94312 0.00313 0.00000 0.07566 0.07586 2.01898 D36 -1.55058 0.00192 0.00000 0.03331 0.03354 -1.51703 D37 2.41585 0.00371 0.00000 0.07851 0.07978 2.49563 D38 -2.17383 0.00389 0.00000 0.09379 0.09381 -2.08002 D39 0.61566 0.00268 0.00000 0.05144 0.05149 0.66715 D40 -1.95108 0.00057 0.00000 0.03190 0.03233 -1.91876 D41 -0.25758 0.00075 0.00000 0.04718 0.04636 -0.21122 D42 2.53191 -0.00046 0.00000 0.00483 0.00404 2.53594 D43 -0.07760 -0.00031 0.00000 0.00010 0.00004 -0.07755 D44 3.05703 -0.00038 0.00000 0.00029 0.00013 3.05717 D45 3.12495 0.00007 0.00000 0.00194 0.00217 3.12712 D46 -0.02361 0.00000 0.00000 0.00214 0.00226 -0.02135 D47 0.07713 0.00015 0.00000 -0.00321 -0.00312 0.07401 D48 -3.06472 0.00000 0.00000 -0.00543 -0.00555 -3.07027 D49 -3.11773 0.00032 0.00000 0.00135 0.00174 -3.11600 D50 0.02360 0.00018 0.00000 -0.00087 -0.00070 0.02291 D51 -0.00438 -0.00015 0.00000 -0.00239 -0.00261 -0.00699 D52 -3.13921 -0.00009 0.00000 -0.00263 -0.00274 3.14123 D53 3.13746 0.00000 0.00000 -0.00024 -0.00027 3.13719 D54 0.00263 0.00005 0.00000 -0.00048 -0.00040 0.00223 Item Value Threshold Converged? Maximum Force 0.010502 0.000450 NO RMS Force 0.002648 0.000300 NO Maximum Displacement 0.259647 0.001800 NO RMS Displacement 0.066814 0.001200 NO Predicted change in Energy=-1.196638D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351604 -1.327877 -0.300144 2 6 0 -0.821079 -0.581713 -0.205845 3 6 0 -0.927442 0.864004 -0.200306 4 6 0 0.122165 1.740139 -0.254116 5 1 0 -1.950799 -2.427329 0.089149 6 1 0 0.872047 -1.474254 -1.243886 7 6 0 -2.042937 -1.339706 0.065198 8 6 0 -2.252991 1.448369 0.043858 9 1 0 0.081109 2.620744 0.379303 10 6 0 -3.360941 0.692610 0.195489 11 6 0 -3.250968 -0.749597 0.210629 12 1 0 -2.311723 2.538016 0.053558 13 1 0 -4.348969 1.136152 0.310973 14 1 0 -4.162103 -1.334422 0.334941 15 16 0 2.155444 -0.253039 0.347627 16 1 0 0.380608 -2.224264 0.330206 17 1 0 0.945629 1.702122 -0.944727 18 8 0 2.914602 -0.252417 -0.864729 19 8 0 2.572999 -0.653357 1.648906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393140 0.000000 3 C 2.539738 1.449634 0.000000 4 C 3.076927 2.506598 1.368277 0.000000 5 H 2.580970 2.183939 3.458889 4.667204 0.000000 6 H 1.087628 2.177346 3.129644 3.445909 3.264015 7 C 2.422280 1.463200 2.484181 3.778236 1.091781 8 C 3.822276 2.496789 1.469074 2.411489 3.887725 9 H 4.015772 3.378176 2.106955 1.085528 5.449393 10 C 4.255704 2.869820 2.471425 3.664899 3.425467 11 C 3.684267 2.471031 2.858556 4.218150 2.126024 12 H 4.707818 3.467278 2.187006 2.579744 4.978572 13 H 5.342311 3.957798 3.470204 4.546994 4.301025 14 H 4.558171 3.467198 3.947479 5.306115 2.478855 15 S 2.197435 3.045332 3.324485 2.910168 4.653556 16 H 1.096217 2.104608 3.395561 4.015558 2.352616 17 H 3.154243 2.980454 2.182888 1.075399 5.148840 18 O 2.836252 3.807607 4.055756 3.484369 5.414079 19 O 3.031232 3.868462 4.239700 3.918789 5.103388 6 7 8 9 10 6 H 0.000000 7 C 3.198270 0.000000 8 C 4.468319 2.796058 0.000000 9 H 4.475415 4.505041 2.633440 0.000000 10 C 4.968429 2.425782 1.349710 3.949581 0.000000 11 C 4.431703 1.352301 2.419675 4.742403 1.446473 12 H 5.283755 3.887044 1.091272 2.416319 2.127563 13 H 6.040763 3.392353 2.135873 4.672715 1.089158 14 H 5.277776 2.136271 3.387235 5.800875 2.184071 15 S 2.381467 4.345919 4.735120 3.544362 5.598920 16 H 1.811572 2.593499 4.528363 4.854504 4.746103 17 H 3.191281 4.382258 3.357508 1.828748 4.567904 18 O 2.410119 5.159859 5.515634 4.222718 6.434250 19 O 3.454758 4.928090 5.503055 4.305943 6.255853 11 12 13 14 15 11 C 0.000000 12 H 3.422755 0.000000 13 H 2.184428 2.486334 0.000000 14 H 1.089789 4.301030 2.477746 0.000000 15 S 5.430895 5.275609 6.651209 6.409442 0.000000 16 H 3.921388 5.477635 5.801867 4.629045 2.652560 17 H 4.995718 3.507938 5.470820 6.078410 2.637516 18 O 6.278362 5.995351 7.487981 7.258766 1.430429 19 O 5.999707 6.049009 7.273654 6.895792 1.424055 16 17 18 19 16 H 0.000000 17 H 4.166678 0.000000 18 O 3.425956 2.775514 0.000000 19 O 3.002215 3.863101 2.568230 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 0.524631 -1.157884 -0.537327 2 6 0 -0.715010 -0.554580 -0.336942 3 6 0 -0.970081 0.863232 -0.175121 4 6 0 -0.019189 1.846976 -0.159764 5 1 0 -1.636990 -2.530533 -0.213855 6 1 0 1.024739 -1.149670 -1.503122 7 6 0 -1.841894 -1.462286 -0.119785 8 6 0 -2.339800 1.274762 0.160572 9 1 0 -0.129352 2.647980 0.564549 10 6 0 -3.357782 0.393737 0.256619 11 6 0 -3.098777 -1.022359 0.115644 12 1 0 -2.510552 2.345088 0.287532 13 1 0 -4.381840 0.715239 0.441570 14 1 0 -3.939733 -1.710564 0.198152 15 16 0 2.228780 0.030135 0.179058 16 1 0 0.667800 -2.106422 -0.006789 17 1 0 0.779611 1.968444 -0.869444 18 8 0 2.941762 0.236904 -1.043656 19 8 0 2.729894 -0.455818 1.420295 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2260014 0.5609117 0.5026097 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 328.4938741787 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.008337 0.002431 0.004560 Ang= -1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.409118919084E-01 A.U. after 17 cycles NFock= 16 Conv=0.85D-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 -0.002833208 -0.004111412 -0.002292183 2 6 0.000395867 -0.002755200 -0.002126001 3 6 0.000078893 0.002875407 -0.002021332 4 6 0.002318490 -0.006188711 0.000441380 5 1 0.000247700 0.000023466 0.000147158 6 1 0.002945928 0.006450711 -0.000332965 7 6 0.003847922 -0.000607377 0.006164756 8 6 0.002816134 0.001242098 0.005158211 9 1 0.000513599 0.005786579 -0.008303025 10 6 -0.002622801 -0.002440013 0.000902000 11 6 -0.002883173 0.001764855 0.000145094 12 1 0.000138755 0.000035719 -0.000395023 13 1 -0.000135036 -0.000269050 0.000032260 14 1 -0.000147251 0.000254584 0.000004188 15 16 -0.009619481 0.005729317 0.001948537 16 1 -0.000218945 -0.003666762 -0.005388808 17 1 0.004215777 -0.005354121 0.004889478 18 8 0.002239187 0.001897895 0.001005799 19 8 -0.001298357 -0.000667984 0.000020476 ------------------------------------------------------------------- Cartesian Forces: Max 0.009619481 RMS 0.003299018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009381038 RMS 0.002204447 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 --- -0.06712 0.00035 0.00313 0.00762 0.01065 Eigenvalues --- 0.01125 0.01231 0.01521 0.01731 0.01774 Eigenvalues --- 0.01884 0.02433 0.02695 0.02717 0.02757 Eigenvalues --- 0.02865 0.03049 0.03517 0.03567 0.04483 Eigenvalues --- 0.05045 0.05609 0.06160 0.07059 0.08909 Eigenvalues --- 0.10757 0.10945 0.10975 0.11190 0.12385 Eigenvalues --- 0.14968 0.15367 0.16174 0.23815 0.23868 Eigenvalues --- 0.24583 0.25070 0.25707 0.26405 0.26473 Eigenvalues --- 0.27711 0.28090 0.34869 0.41600 0.45171 Eigenvalues --- 0.47071 0.47953 0.51701 0.53736 0.57479 Eigenvalues --- 0.69645 Eigenvectors required to have negative eigenvalues: R3 R10 D29 D26 D2 1 -0.64955 -0.52993 0.21798 0.19740 -0.17125 A31 D1 A18 A4 D27 1 0.15942 -0.15132 0.14977 0.11426 0.10019 RFO step: Lambda0=3.086570065D-05 Lambda=-2.02711462D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.565 Iteration 1 RMS(Cart)= 0.07318315 RMS(Int)= 0.00726535 Iteration 2 RMS(Cart)= 0.00978996 RMS(Int)= 0.00085445 Iteration 3 RMS(Cart)= 0.00002655 RMS(Int)= 0.00085430 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00085430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63265 -0.00075 0.00000 -0.00628 -0.00629 2.62636 R2 2.05532 0.00083 0.00000 0.00312 0.00312 2.05844 R3 4.15255 -0.00028 0.00000 0.00806 0.00779 4.16034 R4 2.07155 -0.00011 0.00000 -0.00188 -0.00188 2.06967 R5 2.73941 0.00295 0.00000 0.01289 0.01219 2.75160 R6 2.76505 -0.00014 0.00000 -0.00810 -0.00815 2.75690 R7 2.58567 0.00072 0.00000 0.00102 0.00054 2.58621 R8 2.77615 0.00059 0.00000 -0.00448 -0.00464 2.77151 R9 2.05135 -0.00017 0.00000 0.00161 0.00161 2.05296 R10 5.49942 -0.00938 0.00000 -0.26676 -0.26604 5.23338 R11 2.03221 0.00028 0.00000 0.00153 0.00153 2.03374 R12 2.06317 0.00000 0.00000 -0.00084 -0.00084 2.06233 R13 2.55548 0.00320 0.00000 0.01454 0.01474 2.57022 R14 2.55058 0.00355 0.00000 0.01533 0.01534 2.56592 R15 2.06220 0.00002 0.00000 -0.00070 -0.00070 2.06151 R16 2.73344 -0.00075 0.00000 -0.00692 -0.00671 2.72673 R17 2.05821 0.00002 0.00000 -0.00035 -0.00035 2.05786 R18 2.05940 -0.00001 0.00000 -0.00074 -0.00074 2.05866 R19 2.70312 0.00034 0.00000 0.00224 0.00224 2.70536 R20 2.69107 -0.00017 0.00000 0.00007 0.00007 2.69114 A1 2.13366 0.00074 0.00000 0.01144 0.01201 2.14567 A2 1.99221 -0.00392 0.00000 -0.07727 -0.07808 1.91413 A3 2.00569 0.00091 0.00000 0.01499 0.01465 2.02034 A4 1.49955 0.00055 0.00000 0.02229 0.02100 1.52055 A5 1.95653 -0.00039 0.00000 -0.00618 -0.00673 1.94980 A6 1.78108 0.00161 0.00000 0.02854 0.03073 1.81181 A7 2.20952 -0.00022 0.00000 -0.01873 -0.02001 2.18951 A8 2.02416 -0.00009 0.00000 0.01281 0.01422 2.03838 A9 2.04279 0.00027 0.00000 0.00559 0.00546 2.04825 A10 2.19217 0.00041 0.00000 -0.00386 -0.00553 2.18664 A11 2.05279 -0.00048 0.00000 -0.00401 -0.00344 2.04935 A12 2.03084 -0.00001 0.00000 0.00685 0.00780 2.03864 A13 2.05724 0.00017 0.00000 -0.00264 -0.00244 2.05479 A14 1.66019 -0.00108 0.00000 0.00426 0.00210 1.66229 A15 2.20187 0.00078 0.00000 0.02480 0.02457 2.22644 A16 2.05034 0.00243 0.00000 0.02697 0.02706 2.07741 A17 2.01791 -0.00080 0.00000 -0.02358 -0.02351 1.99440 A18 1.13026 -0.00205 0.00000 -0.01187 -0.00988 1.12038 A19 2.03718 -0.00027 0.00000 0.00403 0.00415 2.04133 A20 2.14104 0.00009 0.00000 -0.00283 -0.00307 2.13797 A21 2.10336 0.00018 0.00000 -0.00107 -0.00098 2.10238 A22 2.13722 0.00010 0.00000 -0.00004 -0.00042 2.13680 A23 2.03446 -0.00027 0.00000 0.00341 0.00358 2.03803 A24 2.11056 0.00018 0.00000 -0.00310 -0.00289 2.10766 A25 2.09100 0.00004 0.00000 0.00178 0.00170 2.09270 A26 2.12768 0.00029 0.00000 -0.00342 -0.00338 2.12430 A27 2.06450 -0.00033 0.00000 0.00164 0.00168 2.06618 A28 2.09657 -0.00003 0.00000 -0.00024 -0.00013 2.09644 A29 2.12347 0.00031 0.00000 -0.00222 -0.00228 2.12119 A30 2.06313 -0.00029 0.00000 0.00247 0.00242 2.06555 A31 1.26665 0.00275 0.00000 0.04119 0.03916 1.30581 A32 1.75791 -0.00050 0.00000 0.00339 0.00421 1.76212 A33 1.95257 -0.00007 0.00000 0.01188 0.01159 1.96416 A34 1.76732 -0.00235 0.00000 -0.05159 -0.05262 1.71470 A35 2.19733 0.00148 0.00000 0.03282 0.03297 2.23030 A36 2.23824 0.00003 0.00000 -0.00584 -0.00630 2.23194 D1 -1.35487 0.00517 0.00000 0.11297 0.11236 -1.24251 D2 1.91545 0.00562 0.00000 0.11545 0.11483 2.03028 D3 0.40769 0.00346 0.00000 0.09256 0.08944 0.49713 D4 -2.60517 0.00391 0.00000 0.09504 0.09191 -2.51326 D5 2.45702 0.00333 0.00000 0.08332 0.08209 2.53911 D6 -0.55584 0.00378 0.00000 0.08581 0.08456 -0.47129 D7 -0.34796 -0.00326 0.00000 -0.08739 -0.08831 -0.43627 D8 -2.06817 -0.00132 0.00000 -0.03777 -0.03785 -2.10602 D9 1.78877 -0.00089 0.00000 -0.04182 -0.04193 1.74684 D10 1.81031 -0.00300 0.00000 -0.08011 -0.08119 1.72912 D11 0.09010 -0.00105 0.00000 -0.03049 -0.03073 0.05937 D12 -2.33614 -0.00062 0.00000 -0.03454 -0.03481 -2.37095 D13 -2.52257 -0.00328 0.00000 -0.08171 -0.08262 -2.60520 D14 2.04040 -0.00133 0.00000 -0.03209 -0.03217 2.00824 D15 -0.38584 -0.00090 0.00000 -0.03614 -0.03624 -0.42208 D16 -0.03044 -0.00089 0.00000 -0.02074 -0.02253 -0.05296 D17 -3.03650 -0.00016 0.00000 -0.01189 -0.01289 -3.04939 D18 2.98121 -0.00137 0.00000 -0.02281 -0.02445 2.95676 D19 -0.02485 -0.00063 0.00000 -0.01395 -0.01481 -0.03966 D20 -0.08518 -0.00004 0.00000 0.00434 0.00453 -0.08065 D21 3.11725 0.00009 0.00000 0.00203 0.00265 3.11990 D22 -3.11079 0.00040 0.00000 0.00852 0.00883 -3.10196 D23 0.09164 0.00053 0.00000 0.00622 0.00695 0.09859 D24 -2.42480 -0.00458 0.00000 -0.09763 -0.09718 -2.52198 D25 -0.24578 -0.00228 0.00000 -0.06276 -0.06351 -0.30929 D26 0.84164 -0.00594 0.00000 -0.08153 -0.08188 0.75976 D27 0.58278 -0.00534 0.00000 -0.10712 -0.10754 0.47524 D28 2.76180 -0.00304 0.00000 -0.07225 -0.07386 2.68793 D29 -2.43397 -0.00670 0.00000 -0.09102 -0.09223 -2.52620 D30 -0.05607 0.00041 0.00000 0.01437 0.01476 -0.04131 D31 3.13196 0.00018 0.00000 0.00805 0.00800 3.13996 D32 -3.07474 0.00104 0.00000 0.02316 0.02453 -3.05021 D33 0.11328 0.00081 0.00000 0.01684 0.01777 0.13106 D34 0.31145 0.00306 0.00000 0.08228 0.08372 0.39517 D35 2.01898 0.00365 0.00000 0.10730 0.10744 2.12643 D36 -1.51703 0.00152 0.00000 0.04450 0.04494 -1.47210 D37 2.49563 0.00367 0.00000 0.09486 0.09560 2.59123 D38 -2.08002 0.00426 0.00000 0.11988 0.11932 -1.96070 D39 0.66715 0.00212 0.00000 0.05708 0.05682 0.72396 D40 -1.91876 0.00110 0.00000 0.05341 0.05424 -1.86452 D41 -0.21122 0.00168 0.00000 0.07843 0.07796 -0.13326 D42 2.53594 -0.00045 0.00000 0.01563 0.01545 2.55140 D43 -0.07755 -0.00014 0.00000 0.00243 0.00230 -0.07525 D44 3.05717 -0.00015 0.00000 0.00399 0.00372 3.06089 D45 3.12712 0.00001 0.00000 -0.00013 0.00019 3.12730 D46 -0.02135 0.00000 0.00000 0.00143 0.00160 -0.01974 D47 0.07401 -0.00002 0.00000 -0.00600 -0.00584 0.06817 D48 -3.07027 -0.00014 0.00000 -0.00816 -0.00833 -3.07860 D49 -3.11600 0.00021 0.00000 0.00076 0.00135 -3.11465 D50 0.02291 0.00009 0.00000 -0.00139 -0.00114 0.02177 D51 -0.00699 -0.00013 0.00000 -0.00249 -0.00284 -0.00984 D52 3.14123 -0.00012 0.00000 -0.00398 -0.00420 3.13704 D53 3.13719 -0.00002 0.00000 -0.00040 -0.00042 3.13676 D54 0.00223 -0.00001 0.00000 -0.00189 -0.00178 0.00045 Item Value Threshold Converged? Maximum Force 0.009381 0.000450 NO RMS Force 0.002204 0.000300 NO Maximum Displacement 0.297711 0.001800 NO RMS Displacement 0.077861 0.001200 NO Predicted change in Energy=-1.102618D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.343761 -1.351422 -0.378941 2 6 0 -0.825184 -0.612307 -0.241663 3 6 0 -0.909003 0.841331 -0.232030 4 6 0 0.158476 1.695201 -0.298076 5 1 0 -1.961029 -2.444058 0.101175 6 1 0 0.896571 -1.416909 -1.315231 7 6 0 -2.040268 -1.355969 0.072806 8 6 0 -2.219196 1.440468 0.042565 9 1 0 0.101245 2.620751 0.267877 10 6 0 -3.335932 0.692500 0.235286 11 6 0 -3.242562 -0.747241 0.256692 12 1 0 -2.269608 2.530188 0.048775 13 1 0 -4.313290 1.150094 0.381032 14 1 0 -4.153711 -1.322345 0.417477 15 16 0 2.044876 -0.202298 0.416415 16 1 0 0.380064 -2.292715 0.179771 17 1 0 1.017599 1.622958 -0.942212 18 8 0 2.877991 -0.110723 -0.744211 19 8 0 2.415457 -0.613319 1.728577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389810 0.000000 3 C 2.529657 1.456084 0.000000 4 C 3.053323 2.509056 1.368564 0.000000 5 H 2.595462 2.182428 3.465770 4.667458 0.000000 6 H 1.089278 2.182745 3.087567 3.356280 3.350689 7 C 2.426457 1.458888 2.490144 3.779110 1.091338 8 C 3.813275 2.497586 1.466620 2.415419 3.893536 9 H 4.031792 3.401553 2.106382 1.086380 5.471111 10 C 4.253826 2.869470 2.475989 3.674340 3.427293 11 C 3.691989 2.471898 2.864945 4.223785 2.132064 12 H 4.698887 3.470733 2.186855 2.590966 4.984084 13 H 5.340718 3.957358 3.472802 4.555769 4.304576 14 H 4.567536 3.466657 3.953668 5.311550 2.483171 15 S 2.201560 2.972948 3.199225 2.769387 4.601319 16 H 1.095221 2.110450 3.413725 4.022550 2.347296 17 H 3.101333 2.980441 2.197064 1.076207 5.147960 18 O 2.845184 3.770630 3.938281 3.294868 5.438312 19 O 3.046038 3.792572 4.124563 3.811896 5.015344 6 7 8 9 10 6 H 0.000000 7 C 3.248905 0.000000 8 C 4.440295 2.802319 0.000000 9 H 4.409248 4.520889 2.613098 0.000000 10 C 4.976725 2.429274 1.357828 3.941244 0.000000 11 C 4.477926 1.360101 2.424706 4.746003 1.442925 12 H 5.240685 3.892993 1.090904 2.382678 2.132823 13 H 6.050576 3.397349 2.141053 4.654435 1.088973 14 H 5.340091 2.141628 3.393530 5.803020 2.182099 15 S 2.406757 4.258806 4.584839 3.430651 5.457707 16 H 1.807995 2.597488 4.551003 4.922159 4.766888 17 H 3.065058 4.388031 3.388204 1.816482 4.604941 18 O 2.440944 5.138816 5.385771 4.024374 6.341721 19 O 3.495359 4.811091 5.342349 4.236558 6.083877 11 12 13 14 15 11 C 0.000000 12 H 3.425115 0.000000 13 H 2.182155 2.488312 0.000000 14 H 1.089398 4.304393 2.477851 0.000000 15 S 5.317845 5.120196 6.500499 6.298967 0.000000 16 H 3.939267 5.504390 5.824175 4.642547 2.682804 17 H 5.020377 3.551175 5.512980 6.104589 2.496543 18 O 6.234431 5.839607 7.387175 7.229273 1.431614 19 O 5.847868 5.886697 7.085305 6.736147 1.424092 16 17 18 19 16 H 0.000000 17 H 4.122837 0.000000 18 O 3.443032 2.550670 0.000000 19 O 3.059738 3.753406 2.565389 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 0.516519 -1.184792 -0.662835 2 6 0 -0.703404 -0.572439 -0.401337 3 6 0 -0.907846 0.857001 -0.214020 4 6 0 0.080969 1.803148 -0.209742 5 1 0 -1.667217 -2.524397 -0.246688 6 1 0 1.033785 -1.091113 -1.616872 7 6 0 -1.838141 -1.451695 -0.141267 8 6 0 -2.251052 1.302363 0.171238 9 1 0 -0.029962 2.647235 0.465115 10 6 0 -3.292529 0.441778 0.306939 11 6 0 -3.078458 -0.976720 0.151798 12 1 0 -2.391984 2.375153 0.310273 13 1 0 -4.297840 0.791482 0.536980 14 1 0 -3.930993 -1.644505 0.270270 15 16 0 2.147082 0.007950 0.212093 16 1 0 0.654305 -2.178311 -0.223014 17 1 0 0.915828 1.882751 -0.884201 18 8 0 2.921069 0.307946 -0.954298 19 8 0 2.604484 -0.520115 1.453048 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1956553 0.5840018 0.5224513 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 330.0634049310 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.007540 0.003207 0.006582 Ang= -1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.305515908586E-01 A.U. after 17 cycles NFock= 16 Conv=0.88D-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 -0.000012808 -0.002970993 -0.002042452 2 6 0.000074353 0.002306802 -0.001331474 3 6 0.000792814 -0.001047184 -0.001382055 4 6 0.002473770 -0.006438032 0.002170894 5 1 0.000088215 0.000176078 0.000158590 6 1 0.002249437 0.006240210 0.000948428 7 6 -0.004196030 0.002611785 0.005782833 8 6 -0.004482466 -0.003346644 0.004892913 9 1 0.001428693 0.004251253 -0.006907944 10 6 0.004545634 0.003279457 -0.000257266 11 6 0.004593468 -0.002732642 -0.000833310 12 1 -0.000006981 -0.000163344 -0.000454798 13 1 0.000071636 -0.000133202 0.000013687 14 1 0.000067717 0.000144603 0.000069078 15 16 -0.009318984 0.002645304 0.000689626 16 1 0.000268230 -0.002553957 -0.004852591 17 1 0.001078835 -0.003647884 0.001692670 18 8 0.001796799 0.001601535 0.001777431 19 8 -0.001512330 -0.000223146 -0.000134257 ------------------------------------------------------------------- Cartesian Forces: Max 0.009318984 RMS 0.003008902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007573204 RMS 0.001905829 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 --- -0.06710 0.00064 0.00396 0.00773 0.01122 Eigenvalues --- 0.01181 0.01232 0.01443 0.01771 0.01811 Eigenvalues --- 0.01887 0.02439 0.02695 0.02717 0.02777 Eigenvalues --- 0.02852 0.03050 0.03526 0.03546 0.04537 Eigenvalues --- 0.05057 0.05569 0.06145 0.07057 0.09001 Eigenvalues --- 0.10725 0.10937 0.10945 0.11142 0.12183 Eigenvalues --- 0.14967 0.15371 0.16153 0.23813 0.23866 Eigenvalues --- 0.24829 0.25054 0.25707 0.26408 0.26494 Eigenvalues --- 0.27717 0.28091 0.34719 0.41505 0.45171 Eigenvalues --- 0.47026 0.47954 0.51693 0.53732 0.57449 Eigenvalues --- 0.69813 Eigenvectors required to have negative eigenvalues: R3 R10 D29 D26 A31 1 0.64593 0.54265 -0.21435 -0.19537 -0.16837 D2 D1 A18 A4 D27 1 0.16567 0.14824 -0.14536 -0.11174 -0.09528 RFO step: Lambda0=1.832751374D-05 Lambda=-1.65033446D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.788 Iteration 1 RMS(Cart)= 0.10926682 RMS(Int)= 0.00731398 Iteration 2 RMS(Cart)= 0.00947451 RMS(Int)= 0.00148124 Iteration 3 RMS(Cart)= 0.00003125 RMS(Int)= 0.00148113 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00148113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62636 -0.00001 0.00000 -0.00607 -0.00651 2.61985 R2 2.05844 -0.00005 0.00000 0.00104 0.00104 2.05948 R3 4.16034 -0.00277 0.00000 -0.02419 -0.02469 4.13565 R4 2.06967 -0.00027 0.00000 -0.00232 -0.00232 2.06735 R5 2.75160 -0.00195 0.00000 -0.01689 -0.01836 2.73324 R6 2.75690 0.00035 0.00000 0.01752 0.01730 2.77420 R7 2.58621 -0.00041 0.00000 -0.01014 -0.01062 2.57559 R8 2.77151 0.00044 0.00000 0.02162 0.02127 2.79278 R9 2.05296 -0.00005 0.00000 0.00325 0.00325 2.05621 R10 5.23338 -0.00757 0.00000 -0.23446 -0.23308 5.00030 R11 2.03374 0.00009 0.00000 0.00381 0.00381 2.03754 R12 2.06233 -0.00017 0.00000 0.00034 0.00034 2.06267 R13 2.57022 -0.00529 0.00000 -0.02909 -0.02868 2.54154 R14 2.56592 -0.00534 0.00000 -0.02984 -0.02964 2.53629 R15 2.06151 -0.00017 0.00000 0.00052 0.00052 2.06203 R16 2.72673 0.00031 0.00000 0.02185 0.02246 2.74920 R17 2.05786 -0.00012 0.00000 0.00101 0.00101 2.05887 R18 2.05866 -0.00012 0.00000 0.00032 0.00032 2.05898 R19 2.70536 -0.00029 0.00000 0.00200 0.00200 2.70736 R20 2.69114 -0.00045 0.00000 -0.00053 -0.00053 2.69061 A1 2.14567 0.00067 0.00000 0.01460 0.01397 2.15964 A2 1.91413 -0.00309 0.00000 -0.09461 -0.09781 1.81631 A3 2.02034 0.00078 0.00000 0.01932 0.01988 2.04022 A4 1.52055 0.00014 0.00000 0.01358 0.01252 1.53307 A5 1.94980 -0.00021 0.00000 -0.00297 -0.00383 1.94597 A6 1.81181 0.00110 0.00000 0.03713 0.04118 1.85299 A7 2.18951 -0.00002 0.00000 -0.01746 -0.02140 2.16810 A8 2.03838 0.00018 0.00000 0.01086 0.01450 2.05288 A9 2.04825 -0.00021 0.00000 0.00590 0.00616 2.05441 A10 2.18664 0.00050 0.00000 -0.00346 -0.00735 2.17929 A11 2.04935 -0.00063 0.00000 -0.00603 -0.00514 2.04421 A12 2.03864 0.00009 0.00000 0.00922 0.01204 2.05068 A13 2.05479 0.00051 0.00000 0.00665 0.00782 2.06261 A14 1.66229 -0.00144 0.00000 -0.02619 -0.03086 1.63143 A15 2.22644 0.00022 0.00000 0.03500 0.03500 2.26143 A16 2.07741 0.00151 0.00000 0.02308 0.02473 2.10214 A17 1.99440 -0.00073 0.00000 -0.04584 -0.04719 1.94720 A18 1.12038 0.00025 0.00000 0.04780 0.05056 1.17095 A19 2.04133 -0.00008 0.00000 -0.00670 -0.00636 2.03497 A20 2.13797 0.00004 0.00000 -0.00356 -0.00426 2.13371 A21 2.10238 0.00005 0.00000 0.01060 0.01092 2.11330 A22 2.13680 0.00018 0.00000 0.00029 -0.00060 2.13621 A23 2.03803 -0.00017 0.00000 -0.00805 -0.00763 2.03040 A24 2.10766 -0.00001 0.00000 0.00798 0.00845 2.11611 A25 2.09270 0.00038 0.00000 0.00351 0.00349 2.09619 A26 2.12430 -0.00010 0.00000 0.00768 0.00769 2.13198 A27 2.06618 -0.00028 0.00000 -0.01118 -0.01118 2.05500 A28 2.09644 0.00024 0.00000 0.00056 0.00078 2.09722 A29 2.12119 -0.00003 0.00000 0.00920 0.00909 2.13028 A30 2.06555 -0.00021 0.00000 -0.00975 -0.00986 2.05569 A31 1.30581 0.00155 0.00000 0.03013 0.02494 1.33074 A32 1.76212 -0.00046 0.00000 -0.00076 -0.00035 1.76177 A33 1.96416 0.00056 0.00000 0.02900 0.02985 1.99401 A34 1.71470 -0.00190 0.00000 -0.06303 -0.06317 1.65153 A35 2.23030 0.00119 0.00000 0.04034 0.04020 2.27050 A36 2.23194 -0.00014 0.00000 -0.00981 -0.01069 2.22125 D1 -1.24251 0.00473 0.00000 0.18113 0.18076 -1.06175 D2 2.03028 0.00516 0.00000 0.18697 0.18678 2.21706 D3 0.49713 0.00300 0.00000 0.13750 0.13280 0.62993 D4 -2.51326 0.00343 0.00000 0.14334 0.13882 -2.37444 D5 2.53911 0.00269 0.00000 0.12926 0.12726 2.66637 D6 -0.47129 0.00311 0.00000 0.13510 0.13328 -0.33800 D7 -0.43627 -0.00293 0.00000 -0.13656 -0.13713 -0.57340 D8 -2.10602 -0.00131 0.00000 -0.07565 -0.07543 -2.18145 D9 1.74684 -0.00117 0.00000 -0.08447 -0.08465 1.66219 D10 1.72912 -0.00272 0.00000 -0.13256 -0.13309 1.59603 D11 0.05937 -0.00110 0.00000 -0.07165 -0.07139 -0.01202 D12 -2.37095 -0.00096 0.00000 -0.08048 -0.08061 -2.45156 D13 -2.60520 -0.00285 0.00000 -0.13068 -0.13123 -2.73643 D14 2.00824 -0.00123 0.00000 -0.06977 -0.06953 1.93871 D15 -0.42208 -0.00109 0.00000 -0.07860 -0.07875 -0.50084 D16 -0.05296 -0.00032 0.00000 -0.01060 -0.01282 -0.06578 D17 -3.04939 0.00004 0.00000 -0.00902 -0.01009 -3.05948 D18 2.95676 -0.00073 0.00000 -0.01615 -0.01828 2.93848 D19 -0.03966 -0.00036 0.00000 -0.01457 -0.01556 -0.05522 D20 -0.08065 -0.00009 0.00000 0.00163 0.00153 -0.07912 D21 3.11990 -0.00017 0.00000 -0.00550 -0.00508 3.11482 D22 -3.10196 0.00029 0.00000 0.00885 0.00935 -3.09260 D23 0.09859 0.00021 0.00000 0.00172 0.00275 0.10134 D24 -2.52198 -0.00353 0.00000 -0.12525 -0.12418 -2.64616 D25 -0.30929 -0.00245 0.00000 -0.11228 -0.11203 -0.42132 D26 0.75976 -0.00338 0.00000 -0.08285 -0.08353 0.67624 D27 0.47524 -0.00395 0.00000 -0.12795 -0.12820 0.34704 D28 2.68793 -0.00287 0.00000 -0.11498 -0.11605 2.57188 D29 -2.52620 -0.00380 0.00000 -0.08556 -0.08755 -2.61375 D30 -0.04131 0.00036 0.00000 0.02045 0.02077 -0.02054 D31 3.13996 0.00025 0.00000 0.01384 0.01369 -3.12953 D32 -3.05021 0.00065 0.00000 0.02284 0.02481 -3.02541 D33 0.13106 0.00054 0.00000 0.01623 0.01773 0.14879 D34 0.39517 0.00307 0.00000 0.13772 0.13948 0.53466 D35 2.12643 0.00323 0.00000 0.15587 0.15620 2.28263 D36 -1.47210 0.00129 0.00000 0.08096 0.08198 -1.39011 D37 2.59123 0.00340 0.00000 0.13825 0.13840 2.72963 D38 -1.96070 0.00356 0.00000 0.15641 0.15512 -1.80558 D39 0.72396 0.00162 0.00000 0.08150 0.08090 0.80486 D40 -1.86452 0.00210 0.00000 0.09656 0.09794 -1.76658 D41 -0.13326 0.00226 0.00000 0.11471 0.11466 -0.01860 D42 2.55140 0.00032 0.00000 0.03980 0.04044 2.59183 D43 -0.07525 -0.00001 0.00000 0.00698 0.00673 -0.06852 D44 3.06089 0.00003 0.00000 0.00930 0.00899 3.06988 D45 3.12730 -0.00009 0.00000 0.00020 0.00043 3.12774 D46 -0.01974 -0.00005 0.00000 0.00252 0.00269 -0.01705 D47 0.06817 -0.00011 0.00000 -0.01229 -0.01194 0.05623 D48 -3.07860 -0.00013 0.00000 -0.01201 -0.01217 -3.09077 D49 -3.11465 -0.00001 0.00000 -0.00578 -0.00489 -3.11954 D50 0.02177 -0.00002 0.00000 -0.00551 -0.00512 0.01665 D51 -0.00984 -0.00005 0.00000 -0.00145 -0.00185 -0.01168 D52 3.13704 -0.00009 0.00000 -0.00375 -0.00407 3.13297 D53 3.13676 -0.00004 0.00000 -0.00176 -0.00169 3.13508 D54 0.00045 -0.00008 0.00000 -0.00407 -0.00391 -0.00345 Item Value Threshold Converged? Maximum Force 0.007573 0.000450 NO RMS Force 0.001906 0.000300 NO Maximum Displacement 0.498017 0.001800 NO RMS Displacement 0.112509 0.001200 NO Predicted change in Energy=-1.211855D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341487 -1.356702 -0.491959 2 6 0 -0.822422 -0.629467 -0.295872 3 6 0 -0.885957 0.815420 -0.280397 4 6 0 0.191557 1.643789 -0.382306 5 1 0 -1.950157 -2.458113 0.111020 6 1 0 0.948543 -1.295537 -1.394994 7 6 0 -2.031982 -1.370022 0.083200 8 6 0 -2.189703 1.429062 0.047931 9 1 0 0.132973 2.623265 0.087968 10 6 0 -3.285839 0.696888 0.300435 11 6 0 -3.203373 -0.755363 0.325806 12 1 0 -2.225949 2.519633 0.044499 13 1 0 -4.255528 1.153315 0.496407 14 1 0 -4.114528 -1.312071 0.542670 15 16 0 1.881730 -0.179472 0.523561 16 1 0 0.380904 -2.356395 -0.049372 17 1 0 1.074827 1.549780 -0.993497 18 8 0 2.827755 0.003008 -0.536762 19 8 0 2.151918 -0.596834 1.857745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386364 0.000000 3 C 2.503895 1.446366 0.000000 4 C 3.006235 2.490646 1.362945 0.000000 5 H 2.613106 2.186616 3.464353 4.653591 0.000000 6 H 1.089830 2.188158 3.010624 3.199719 3.467293 7 C 2.442200 1.468043 2.494339 3.774106 1.091518 8 C 3.802484 2.495035 1.477873 2.429322 3.895060 9 H 4.027397 3.411801 2.107657 1.088100 5.491845 10 C 4.242949 2.860633 2.472013 3.668111 3.431319 11 C 3.687327 2.463993 2.864482 4.216978 2.125097 12 H 4.680330 3.464473 2.192140 2.606453 4.985823 13 H 5.330066 3.948701 3.474422 4.559525 4.301821 14 H 4.574770 3.465121 3.953141 5.304249 2.486812 15 S 2.188492 2.861190 3.048976 2.646047 4.477248 16 H 1.093995 2.119206 3.423262 4.018479 2.338785 17 H 3.039238 2.972432 2.211893 1.078220 5.141370 18 O 2.834139 3.712391 3.810170 3.108949 5.413426 19 O 3.062052 3.672306 3.974267 3.725753 4.831399 6 7 8 9 10 6 H 0.000000 7 C 3.327782 0.000000 8 C 4.399325 2.803746 0.000000 9 H 4.268646 4.542399 2.612001 0.000000 10 C 4.977371 2.427234 1.342145 3.929930 0.000000 11 C 4.526737 1.344924 2.424140 4.754251 1.454812 12 H 5.167694 3.894680 1.091178 2.361598 2.123975 13 H 6.054472 3.388529 2.131854 4.646130 1.089508 14 H 5.421209 2.133418 3.385784 5.808175 2.186623 15 S 2.407757 4.114422 4.403427 3.332150 5.246100 16 H 1.805086 2.610081 4.576808 4.987720 4.784340 17 H 2.876278 4.397360 3.428746 1.791375 4.627860 18 O 2.440127 5.087888 5.248846 3.810234 6.209541 19 O 3.537882 4.609972 5.121460 4.192527 5.802425 11 12 13 14 15 11 C 0.000000 12 H 3.429299 0.000000 13 H 2.186135 2.488019 0.000000 14 H 1.089568 4.300798 2.469848 0.000000 15 S 5.121429 4.938390 6.280366 6.102316 0.000000 16 H 3.943489 5.529932 5.840586 4.652960 2.705499 17 H 5.035598 3.593490 5.548845 6.122043 2.437801 18 O 6.139516 5.675491 7.250072 7.147721 1.432671 19 O 5.572352 5.671503 6.780238 6.442774 1.423812 16 17 18 19 16 H 0.000000 17 H 4.078126 0.000000 18 O 3.433863 2.381989 0.000000 19 O 3.141598 3.727957 2.559342 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 0.525565 -1.160397 -0.852119 2 6 0 -0.673993 -0.559913 -0.502142 3 6 0 -0.836533 0.858516 -0.270593 4 6 0 0.174182 1.772589 -0.293930 5 1 0 -1.649442 -2.508701 -0.323212 6 1 0 1.078628 -0.923423 -1.760796 7 6 0 -1.807769 -1.437425 -0.186424 8 6 0 -2.160582 1.317184 0.199116 9 1 0 0.072707 2.666567 0.318009 10 6 0 -3.188595 0.474856 0.386258 11 6 0 -3.004540 -0.955293 0.193191 12 1 0 -2.272393 2.390859 0.358461 13 1 0 -4.175922 0.822980 0.687961 14 1 0 -3.862297 -1.605269 0.363315 15 16 0 2.031824 -0.028210 0.260912 16 1 0 0.657321 -2.207573 -0.564221 17 1 0 1.028497 1.835382 -0.948728 18 8 0 2.905906 0.376987 -0.799438 19 8 0 2.400008 -0.612006 1.506248 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1377309 0.6195971 0.5547509 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 332.5129858998 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 -0.014182 0.006222 0.006051 Ang= -1.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.199184037828E-01 A.U. after 18 cycles NFock= 17 Conv=0.56D-08 -V/T= 1.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000416916 -0.002258956 -0.000589321 2 6 -0.003767634 -0.006524661 -0.000328362 3 6 -0.007714247 0.003328777 0.000324207 4 6 0.005875477 0.000136466 0.003769487 5 1 0.000247180 0.000055203 0.000122581 6 1 0.000684249 0.004614627 0.000535141 7 6 0.012221124 -0.002540938 0.000069950 8 6 0.013201355 0.004249354 -0.000346119 9 1 0.001191560 0.002394021 -0.004614936 10 6 -0.008412263 -0.009897524 0.002414309 11 6 -0.008806395 0.008334279 0.001715581 12 1 0.000248277 -0.000018383 -0.000387720 13 1 -0.000097414 -0.000184796 0.000082994 14 1 -0.000068454 0.000182792 0.000253471 15 16 -0.004385188 0.002586924 0.000171323 16 1 0.000663742 -0.001310359 -0.003970198 17 1 -0.001224036 -0.003694096 -0.001367261 18 8 0.002701577 0.000697482 0.001897342 19 8 -0.002141995 -0.000150214 0.000247531 ------------------------------------------------------------------- Cartesian Forces: Max 0.013201355 RMS 0.004151958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010873080 RMS 0.002055848 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 --- -0.06674 0.00048 0.00355 0.00825 0.01123 Eigenvalues --- 0.01175 0.01237 0.01550 0.01773 0.01836 Eigenvalues --- 0.01872 0.02437 0.02693 0.02715 0.02769 Eigenvalues --- 0.02823 0.03051 0.03536 0.03566 0.04522 Eigenvalues --- 0.05090 0.05486 0.06073 0.07040 0.09177 Eigenvalues --- 0.10685 0.10869 0.10942 0.11050 0.11920 Eigenvalues --- 0.14964 0.15368 0.16134 0.23811 0.23862 Eigenvalues --- 0.25017 0.25308 0.25705 0.26410 0.26566 Eigenvalues --- 0.27740 0.28091 0.34454 0.41394 0.45171 Eigenvalues --- 0.46874 0.47953 0.51685 0.53728 0.57403 Eigenvalues --- 0.69819 Eigenvectors required to have negative eigenvalues: R3 R10 D29 D26 A31 1 0.64290 0.54737 -0.21339 -0.19689 -0.17507 D2 D1 A18 A4 D39 1 0.16244 0.14852 -0.14024 -0.10668 0.09465 RFO step: Lambda0=3.746111332D-05 Lambda=-1.30372867D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.850 Iteration 1 RMS(Cart)= 0.12002871 RMS(Int)= 0.00662267 Iteration 2 RMS(Cart)= 0.00874935 RMS(Int)= 0.00187402 Iteration 3 RMS(Cart)= 0.00002563 RMS(Int)= 0.00187397 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00187397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61985 -0.00019 0.00000 -0.00706 -0.00645 2.61340 R2 2.05948 0.00020 0.00000 -0.00035 -0.00035 2.05913 R3 4.13565 0.00006 0.00000 0.06707 0.06599 4.20164 R4 2.06735 -0.00038 0.00000 -0.00620 -0.00620 2.06115 R5 2.73324 0.00377 0.00000 0.03133 0.03014 2.76337 R6 2.77420 -0.00356 0.00000 -0.03612 -0.03623 2.73797 R7 2.57559 0.00378 0.00000 0.01822 0.01703 2.59262 R8 2.79278 -0.00443 0.00000 -0.03621 -0.03661 2.75617 R9 2.05621 0.00010 0.00000 0.00039 0.00039 2.05661 R10 5.00030 -0.00391 0.00000 -0.21113 -0.20947 4.79084 R11 2.03754 0.00009 0.00000 0.00529 0.00529 2.04283 R12 2.06267 -0.00003 0.00000 -0.00241 -0.00241 2.06026 R13 2.54154 0.00984 0.00000 0.04966 0.05009 2.59163 R14 2.53629 0.01087 0.00000 0.05250 0.05258 2.58887 R15 2.06203 -0.00003 0.00000 -0.00226 -0.00226 2.05977 R16 2.74920 -0.00417 0.00000 -0.03331 -0.03279 2.71641 R17 2.05887 0.00002 0.00000 -0.00123 -0.00123 2.05764 R18 2.05898 0.00001 0.00000 -0.00153 -0.00153 2.05746 R19 2.70736 0.00047 0.00000 0.00263 0.00263 2.70999 R20 2.69061 -0.00013 0.00000 -0.00024 -0.00024 2.69037 A1 2.15964 0.00044 0.00000 0.01573 0.01555 2.17519 A2 1.81631 -0.00167 0.00000 -0.08510 -0.08868 1.72763 A3 2.04022 0.00003 0.00000 0.01796 0.01741 2.05763 A4 1.53307 0.00010 0.00000 0.00830 0.00653 1.53959 A5 1.94597 0.00002 0.00000 -0.00135 -0.00201 1.94396 A6 1.85299 0.00089 0.00000 0.02503 0.03036 1.88335 A7 2.16810 -0.00083 0.00000 -0.04281 -0.04569 2.12241 A8 2.05288 0.00000 0.00000 0.03289 0.03591 2.08879 A9 2.05441 0.00075 0.00000 0.00837 0.00806 2.06247 A10 2.17929 -0.00038 0.00000 -0.01932 -0.02406 2.15522 A11 2.04421 0.00083 0.00000 0.00212 0.00358 2.04779 A12 2.05068 -0.00050 0.00000 0.01759 0.02066 2.07134 A13 2.06261 0.00046 0.00000 0.00702 0.00847 2.07108 A14 1.63143 -0.00132 0.00000 -0.01797 -0.02425 1.60718 A15 2.26143 -0.00076 0.00000 0.01031 0.00803 2.26946 A16 2.10214 0.00090 0.00000 -0.01442 -0.01240 2.08974 A17 1.94720 0.00016 0.00000 -0.02692 -0.02755 1.91966 A18 1.17095 0.00111 0.00000 0.09060 0.09372 1.26467 A19 2.03497 -0.00010 0.00000 0.01588 0.01607 2.05104 A20 2.13371 -0.00022 0.00000 -0.00659 -0.00711 2.12660 A21 2.11330 0.00034 0.00000 -0.00853 -0.00835 2.10495 A22 2.13621 -0.00034 0.00000 -0.00558 -0.00657 2.12963 A23 2.03040 -0.00017 0.00000 0.01674 0.01721 2.04761 A24 2.11611 0.00052 0.00000 -0.01093 -0.01042 2.10568 A25 2.09619 -0.00046 0.00000 0.00265 0.00250 2.09869 A26 2.13198 0.00045 0.00000 -0.01491 -0.01484 2.11715 A27 2.05500 0.00001 0.00000 0.01226 0.01233 2.06733 A28 2.09722 -0.00055 0.00000 0.00021 0.00044 2.09765 A29 2.13028 0.00050 0.00000 -0.01300 -0.01312 2.11716 A30 2.05569 0.00006 0.00000 0.01280 0.01268 2.06837 A31 1.33074 0.00168 0.00000 0.00522 -0.00159 1.32915 A32 1.76177 0.00010 0.00000 0.01549 0.01559 1.77736 A33 1.99401 -0.00002 0.00000 0.03471 0.03761 2.03162 A34 1.65153 -0.00089 0.00000 -0.01206 -0.01245 1.63908 A35 2.27050 0.00043 0.00000 -0.00096 0.00101 2.27151 A36 2.22125 -0.00039 0.00000 -0.02200 -0.02409 2.19716 D1 -1.06175 0.00253 0.00000 0.15976 0.15876 -0.90299 D2 2.21706 0.00316 0.00000 0.17231 0.17202 2.38908 D3 0.62993 0.00163 0.00000 0.11552 0.10876 0.73869 D4 -2.37444 0.00225 0.00000 0.12807 0.12201 -2.25243 D5 2.66637 0.00158 0.00000 0.09720 0.09421 2.76057 D6 -0.33800 0.00221 0.00000 0.10975 0.10746 -0.23055 D7 -0.57340 -0.00273 0.00000 -0.14634 -0.14797 -0.72137 D8 -2.18145 -0.00209 0.00000 -0.13101 -0.13088 -2.31233 D9 1.66219 -0.00162 0.00000 -0.14394 -0.14526 1.51694 D10 1.59603 -0.00246 0.00000 -0.13836 -0.13929 1.45674 D11 -0.01202 -0.00182 0.00000 -0.12303 -0.12220 -0.13422 D12 -2.45156 -0.00135 0.00000 -0.13596 -0.13658 -2.58814 D13 -2.73643 -0.00234 0.00000 -0.13542 -0.13674 -2.87317 D14 1.93871 -0.00170 0.00000 -0.12009 -0.11964 1.81906 D15 -0.50084 -0.00123 0.00000 -0.13302 -0.13403 -0.63486 D16 -0.06578 0.00005 0.00000 0.00929 0.00659 -0.05919 D17 -3.05948 0.00048 0.00000 0.00449 0.00330 -3.05618 D18 2.93848 -0.00063 0.00000 -0.00150 -0.00436 2.93411 D19 -0.05522 -0.00020 0.00000 -0.00630 -0.00765 -0.06287 D20 -0.07912 -0.00035 0.00000 -0.00926 -0.00966 -0.08878 D21 3.11482 -0.00066 0.00000 -0.02531 -0.02522 3.08960 D22 -3.09260 0.00036 0.00000 0.00677 0.00757 -3.08503 D23 0.10134 0.00005 0.00000 -0.00929 -0.00799 0.09335 D24 -2.64616 -0.00224 0.00000 -0.10829 -0.10680 -2.75296 D25 -0.42132 -0.00186 0.00000 -0.13563 -0.13533 -0.55666 D26 0.67624 -0.00128 0.00000 -0.03356 -0.03387 0.64237 D27 0.34704 -0.00257 0.00000 -0.10467 -0.10485 0.24219 D28 2.57188 -0.00219 0.00000 -0.13202 -0.13338 2.43850 D29 -2.61375 -0.00162 0.00000 -0.02995 -0.03192 -2.64566 D30 -0.02054 0.00017 0.00000 0.01802 0.01842 -0.00212 D31 -3.12953 0.00006 0.00000 0.01038 0.01012 -3.11941 D32 -3.02541 0.00057 0.00000 0.01669 0.01911 -3.00629 D33 0.14879 0.00046 0.00000 0.00906 0.01082 0.15960 D34 0.53466 0.00229 0.00000 0.14994 0.15024 0.68490 D35 2.28263 0.00266 0.00000 0.16891 0.16919 2.45182 D36 -1.39011 0.00094 0.00000 0.10037 0.10220 -1.28792 D37 2.72963 0.00231 0.00000 0.13782 0.13691 2.86654 D38 -1.80558 0.00268 0.00000 0.15680 0.15586 -1.64972 D39 0.80486 0.00096 0.00000 0.08825 0.08887 0.89373 D40 -1.76658 0.00279 0.00000 0.15602 0.15520 -1.61138 D41 -0.01860 0.00316 0.00000 0.17500 0.17414 0.15554 D42 2.59183 0.00145 0.00000 0.10645 0.10716 2.69899 D43 -0.06852 0.00009 0.00000 0.01328 0.01278 -0.05574 D44 3.06988 0.00022 0.00000 0.01931 0.01875 3.08863 D45 3.12774 -0.00022 0.00000 -0.00420 -0.00397 3.12376 D46 -0.01705 -0.00009 0.00000 0.00183 0.00200 -0.01505 D47 0.05623 -0.00011 0.00000 -0.01519 -0.01472 0.04151 D48 -3.09077 -0.00016 0.00000 -0.01553 -0.01569 -3.10646 D49 -3.11954 -0.00001 0.00000 -0.00668 -0.00565 -3.12519 D50 0.01665 -0.00006 0.00000 -0.00702 -0.00662 0.01003 D51 -0.01168 -0.00004 0.00000 -0.00089 -0.00138 -0.01307 D52 3.13297 -0.00017 0.00000 -0.00663 -0.00714 3.12583 D53 3.13508 0.00000 0.00000 -0.00049 -0.00036 3.13472 D54 -0.00345 -0.00013 0.00000 -0.00623 -0.00612 -0.00957 Item Value Threshold Converged? Maximum Force 0.010873 0.000450 NO RMS Force 0.002056 0.000300 NO Maximum Displacement 0.580504 0.001800 NO RMS Displacement 0.122477 0.001200 NO Predicted change in Energy=-1.023651D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.336462 -1.353067 -0.614721 2 6 0 -0.836379 -0.666753 -0.357869 3 6 0 -0.877583 0.794603 -0.324591 4 6 0 0.232545 1.586745 -0.474212 5 1 0 -1.953817 -2.482476 0.091453 6 1 0 0.988883 -1.166770 -1.467345 7 6 0 -2.014458 -1.394153 0.069032 8 6 0 -2.136958 1.420334 0.062273 9 1 0 0.205052 2.602857 -0.085396 10 6 0 -3.246343 0.682888 0.382047 11 6 0 -3.182663 -0.753119 0.393370 12 1 0 -2.173756 2.509689 0.066478 13 1 0 -4.189888 1.162303 0.637955 14 1 0 -4.077087 -1.310819 0.666089 15 16 0 1.727231 -0.140438 0.625788 16 1 0 0.405203 -2.388969 -0.280295 17 1 0 1.099685 1.456339 -1.106400 18 8 0 2.815398 0.079477 -0.281994 19 8 0 1.844728 -0.514487 1.994422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382952 0.000000 3 C 2.484062 1.462315 0.000000 4 C 2.945002 2.496875 1.371955 0.000000 5 H 2.649458 2.178855 3.474280 4.653892 0.000000 6 H 1.089645 2.193749 2.938803 3.023277 3.580561 7 C 2.448680 1.448871 2.497614 3.772253 1.090242 8 C 3.777285 2.494786 1.458502 2.435170 3.907214 9 H 3.993343 3.442262 2.121107 1.088309 5.527441 10 C 4.239711 2.859533 2.474437 3.694969 3.431413 11 C 3.709505 2.465131 2.867805 4.229812 2.142870 12 H 4.656835 3.472525 2.185068 2.633336 4.997070 13 H 5.327676 3.947548 3.468871 4.579845 4.310812 14 H 4.595833 3.459119 3.956144 5.316869 2.492241 15 S 2.223414 2.795834 2.926188 2.535202 4.395540 16 H 1.090715 2.124517 3.432584 3.984183 2.389961 17 H 2.952460 2.969202 2.226816 1.081018 5.125719 18 O 2.882362 3.728015 3.761825 2.996654 5.426645 19 O 3.128212 3.569985 3.808217 3.620561 4.682224 6 7 8 9 10 6 H 0.000000 7 C 3.381156 0.000000 8 C 4.336325 2.817160 0.000000 9 H 4.090753 4.574512 2.627770 0.000000 10 C 4.977812 2.435080 1.369970 3.977048 0.000000 11 C 4.586411 1.371431 2.434548 4.792537 1.437463 12 H 5.086379 3.907092 1.089985 2.385472 2.141782 13 H 6.056116 3.404650 2.147677 4.681232 1.088856 14 H 5.498758 2.148921 3.404100 5.849642 2.178459 15 S 2.445347 3.985225 4.205415 3.216905 5.047149 16 H 1.800983 2.639403 4.592464 4.999637 4.817550 17 H 2.650143 4.382333 3.441359 1.776885 4.658504 18 O 2.508854 5.061849 5.142203 3.635932 6.127786 19 O 3.625159 4.401620 4.830171 4.090478 5.472884 11 12 13 14 15 11 C 0.000000 12 H 3.430841 0.000000 13 H 2.177881 2.491350 0.000000 14 H 1.088761 4.310277 2.475853 0.000000 15 S 4.953429 4.749074 6.058844 5.921278 0.000000 16 H 4.000327 5.546903 5.879590 4.706270 2.761274 17 H 5.046734 3.633264 5.577529 6.131709 2.438030 18 O 6.093117 5.560488 7.147927 7.094938 1.434064 19 O 5.281570 5.386170 6.408450 6.120990 1.423684 16 17 18 19 16 H 0.000000 17 H 3.993889 0.000000 18 O 3.449967 2.349269 0.000000 19 O 3.280283 3.748912 2.545007 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 0.516792 -1.149548 -1.024713 2 6 0 -0.668043 -0.574465 -0.602809 3 6 0 -0.774408 0.861284 -0.346538 4 6 0 0.286463 1.726683 -0.435412 5 1 0 -1.670234 -2.495415 -0.372651 6 1 0 1.105226 -0.803245 -1.873916 7 6 0 -1.782270 -1.420806 -0.226737 8 6 0 -2.034574 1.352503 0.199275 9 1 0 0.236570 2.670808 0.103620 10 6 0 -3.086565 0.515912 0.464317 11 6 0 -2.956167 -0.900189 0.254665 12 1 0 -2.121219 2.425492 0.370312 13 1 0 -4.033319 0.899449 0.841361 14 1 0 -3.805082 -1.540499 0.488641 15 16 0 1.925167 -0.059745 0.306594 16 1 0 0.654035 -2.218235 -0.855206 17 1 0 1.117378 1.739378 -1.126801 18 8 0 2.943021 0.351894 -0.615938 19 8 0 2.145304 -0.625650 1.594292 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0653508 0.6506327 0.5885056 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 334.1599201735 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.000702 0.008657 0.010111 Ang= 1.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.124036717184E-01 A.U. after 18 cycles NFock= 17 Conv=0.74D-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 0.002720211 -0.002291679 0.002009842 2 6 0.000525363 0.008906459 -0.002143280 3 6 0.001356587 -0.004421456 -0.002282052 4 6 0.000934603 -0.002417313 0.004941876 5 1 -0.000198736 0.000283942 -0.000150345 6 1 -0.000454944 0.003824078 0.001186499 7 6 -0.014898463 0.005997238 0.005965362 8 6 -0.013508945 -0.008149623 0.006067001 9 1 0.000810222 0.000542877 -0.001910112 10 6 0.012991519 0.010551499 -0.003638781 11 6 0.013540302 -0.009143919 -0.003329370 12 1 -0.000098255 -0.000376510 -0.000204093 13 1 0.000240407 0.000049225 -0.000158097 14 1 0.000264822 -0.000047913 -0.000029919 15 16 -0.000045869 0.002824255 -0.004057015 16 1 0.001151064 -0.000928373 -0.002653205 17 1 -0.002851917 -0.004229115 -0.002194032 18 8 0.001358020 -0.000710557 0.001787732 19 8 -0.003835991 -0.000263114 0.000791988 ------------------------------------------------------------------- Cartesian Forces: Max 0.014898463 RMS 0.004984239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016035112 RMS 0.002481893 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 --- -0.06634 -0.00022 0.00340 0.00863 0.01123 Eigenvalues --- 0.01191 0.01244 0.01566 0.01773 0.01849 Eigenvalues --- 0.01865 0.02439 0.02695 0.02718 0.02760 Eigenvalues --- 0.02840 0.03053 0.03546 0.03598 0.04559 Eigenvalues --- 0.05118 0.05383 0.05982 0.07030 0.09414 Eigenvalues --- 0.10536 0.10831 0.10945 0.11000 0.11724 Eigenvalues --- 0.14959 0.15372 0.16121 0.23811 0.23858 Eigenvalues --- 0.24981 0.25691 0.25855 0.26411 0.26823 Eigenvalues --- 0.27806 0.28093 0.34128 0.41269 0.45172 Eigenvalues --- 0.46788 0.47953 0.51677 0.53725 0.57364 Eigenvalues --- 0.70092 Eigenvectors required to have negative eigenvalues: R3 R10 D29 D26 A31 1 -0.63709 -0.55173 0.21393 0.20008 0.17653 D2 D1 A18 A4 D27 1 -0.16098 -0.15034 0.13816 0.10078 0.09408 RFO step: Lambda0=2.465297079D-05 Lambda=-1.07527897D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.793 Iteration 1 RMS(Cart)= 0.12663775 RMS(Int)= 0.00744638 Iteration 2 RMS(Cart)= 0.00908378 RMS(Int)= 0.00145809 Iteration 3 RMS(Cart)= 0.00003767 RMS(Int)= 0.00145775 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00145775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61340 0.00181 0.00000 0.00938 0.01010 2.62350 R2 2.05913 -0.00055 0.00000 -0.00211 -0.00211 2.05702 R3 4.20164 -0.00268 0.00000 0.04529 0.04488 4.24652 R4 2.06115 0.00014 0.00000 -0.00657 -0.00657 2.05459 R5 2.76337 -0.00695 0.00000 -0.04522 -0.04617 2.71721 R6 2.73797 0.00205 0.00000 0.03256 0.03242 2.77039 R7 2.59262 -0.00247 0.00000 -0.00315 -0.00430 2.58832 R8 2.75617 0.00068 0.00000 0.02723 0.02688 2.78305 R9 2.05661 -0.00020 0.00000 -0.00426 -0.00426 2.05235 R10 4.79084 -0.00337 0.00000 -0.16659 -0.16572 4.62512 R11 2.04283 -0.00049 0.00000 0.00613 0.00613 2.04896 R12 2.06026 -0.00030 0.00000 0.00092 0.00092 2.06118 R13 2.59163 -0.01568 0.00000 -0.06215 -0.06178 2.52985 R14 2.58887 -0.01604 0.00000 -0.06318 -0.06303 2.52583 R15 2.05977 -0.00037 0.00000 0.00089 0.00089 2.06066 R16 2.71641 0.00243 0.00000 0.03842 0.03893 2.75534 R17 2.05764 -0.00022 0.00000 0.00212 0.00212 2.05976 R18 2.05746 -0.00020 0.00000 0.00194 0.00194 2.05940 R19 2.70999 -0.00021 0.00000 0.00040 0.00040 2.71039 R20 2.69037 0.00051 0.00000 0.00175 0.00175 2.69213 A1 2.17519 -0.00066 0.00000 -0.01726 -0.01916 2.15602 A2 1.72763 -0.00107 0.00000 -0.09027 -0.09234 1.63529 A3 2.05763 0.00077 0.00000 0.02931 0.03010 2.08773 A4 1.53959 -0.00027 0.00000 -0.00100 -0.00406 1.53553 A5 1.94396 0.00024 0.00000 0.01392 0.01360 1.95755 A6 1.88335 0.00056 0.00000 0.04244 0.04599 1.92935 A7 2.12241 0.00070 0.00000 -0.01365 -0.01601 2.10641 A8 2.08879 0.00030 0.00000 0.01026 0.01279 2.10159 A9 2.06247 -0.00105 0.00000 0.00089 0.00050 2.06297 A10 2.15522 -0.00025 0.00000 -0.02261 -0.02665 2.12858 A11 2.04779 -0.00057 0.00000 0.00462 0.00570 2.05348 A12 2.07134 0.00078 0.00000 0.01873 0.02153 2.09287 A13 2.07108 0.00007 0.00000 0.02069 0.02087 2.09195 A14 1.60718 0.00026 0.00000 -0.03589 -0.04181 1.56537 A15 2.26946 -0.00142 0.00000 -0.03566 -0.03740 2.23206 A16 2.08974 -0.00042 0.00000 -0.04287 -0.04044 2.04930 A17 1.91966 0.00116 0.00000 0.00743 0.00879 1.92845 A18 1.26467 0.00039 0.00000 0.09636 0.10065 1.36532 A19 2.05104 0.00022 0.00000 -0.01308 -0.01291 2.03813 A20 2.12660 -0.00018 0.00000 -0.00587 -0.00632 2.12028 A21 2.10495 -0.00004 0.00000 0.01944 0.01961 2.12457 A22 2.12963 0.00006 0.00000 -0.00649 -0.00728 2.12235 A23 2.04761 0.00002 0.00000 -0.01261 -0.01223 2.03538 A24 2.10568 -0.00008 0.00000 0.01915 0.01956 2.12525 A25 2.09869 0.00092 0.00000 0.00442 0.00442 2.10311 A26 2.11715 -0.00063 0.00000 0.01412 0.01412 2.13127 A27 2.06733 -0.00029 0.00000 -0.01853 -0.01853 2.04880 A28 2.09765 0.00083 0.00000 0.00434 0.00459 2.10224 A29 2.11716 -0.00059 0.00000 0.01423 0.01410 2.13126 A30 2.06837 -0.00023 0.00000 -0.01857 -0.01870 2.04967 A31 1.32915 -0.00074 0.00000 -0.00997 -0.01514 1.31401 A32 1.77736 -0.00016 0.00000 0.01860 0.01912 1.79648 A33 2.03162 0.00048 0.00000 0.02241 0.02328 2.05491 A34 1.63908 0.00120 0.00000 0.07289 0.07351 1.71260 A35 2.27151 -0.00107 0.00000 -0.07500 -0.07293 2.19859 A36 2.19716 0.00004 0.00000 -0.01626 -0.01725 2.17991 D1 -0.90299 0.00175 0.00000 0.13235 0.13097 -0.77201 D2 2.38908 0.00232 0.00000 0.15184 0.15085 2.53993 D3 0.73869 0.00053 0.00000 0.06403 0.06051 0.79920 D4 -2.25243 0.00111 0.00000 0.08352 0.08039 -2.17204 D5 2.76057 0.00084 0.00000 0.06810 0.06638 2.82695 D6 -0.23055 0.00142 0.00000 0.08758 0.08625 -0.14429 D7 -0.72137 0.00009 0.00000 -0.10616 -0.10664 -0.82802 D8 -2.31233 -0.00106 0.00000 -0.17615 -0.17624 -2.48857 D9 1.51694 -0.00139 0.00000 -0.19272 -0.19415 1.32279 D10 1.45674 -0.00070 0.00000 -0.13034 -0.12967 1.32706 D11 -0.13422 -0.00185 0.00000 -0.20033 -0.19927 -0.33348 D12 -2.58814 -0.00218 0.00000 -0.21690 -0.21718 -2.80531 D13 -2.87317 -0.00048 0.00000 -0.11190 -0.11170 -2.98487 D14 1.81906 -0.00163 0.00000 -0.18189 -0.18130 1.63776 D15 -0.63486 -0.00196 0.00000 -0.19846 -0.19921 -0.83407 D16 -0.05919 0.00052 0.00000 0.04313 0.04121 -0.01798 D17 -3.05618 0.00076 0.00000 0.03541 0.03457 -3.02161 D18 2.93411 0.00006 0.00000 0.02473 0.02283 2.95695 D19 -0.06287 0.00029 0.00000 0.01701 0.01619 -0.04668 D20 -0.08878 -0.00049 0.00000 -0.02968 -0.03008 -0.11886 D21 3.08960 -0.00066 0.00000 -0.04550 -0.04537 3.04423 D22 -3.08503 -0.00007 0.00000 -0.00957 -0.00923 -3.09426 D23 0.09335 -0.00025 0.00000 -0.02539 -0.02452 0.06883 D24 -2.75296 -0.00086 0.00000 -0.07153 -0.06981 -2.82278 D25 -0.55666 -0.00115 0.00000 -0.13994 -0.13928 -0.69594 D26 0.64237 0.00001 0.00000 -0.03263 -0.03339 0.60898 D27 0.24219 -0.00120 0.00000 -0.06487 -0.06438 0.17781 D28 2.43850 -0.00150 0.00000 -0.13328 -0.13385 2.30465 D29 -2.64566 -0.00034 0.00000 -0.02597 -0.02795 -2.67361 D30 -0.00212 -0.00012 0.00000 0.00077 0.00095 -0.00117 D31 -3.11941 0.00000 0.00000 -0.00162 -0.00180 -3.12121 D32 -3.00629 0.00018 0.00000 -0.00308 -0.00144 -3.00774 D33 0.15960 0.00031 0.00000 -0.00547 -0.00419 0.15541 D34 0.68490 0.00125 0.00000 0.13526 0.13505 0.81995 D35 2.45182 0.00079 0.00000 0.13689 0.13642 2.58824 D36 -1.28792 0.00132 0.00000 0.12077 0.12118 -1.16673 D37 2.86654 0.00134 0.00000 0.11581 0.11627 2.98281 D38 -1.64972 0.00088 0.00000 0.11744 0.11764 -1.53208 D39 0.89373 0.00141 0.00000 0.10133 0.10240 0.99612 D40 -1.61138 0.00297 0.00000 0.18187 0.18098 -1.43040 D41 0.15554 0.00251 0.00000 0.18350 0.18235 0.33789 D42 2.69899 0.00304 0.00000 0.16739 0.16711 2.86610 D43 -0.05574 0.00007 0.00000 0.01526 0.01494 -0.04080 D44 3.08863 0.00010 0.00000 0.01850 0.01824 3.10687 D45 3.12376 -0.00011 0.00000 -0.00035 -0.00041 3.12336 D46 -0.01505 -0.00009 0.00000 0.00289 0.00289 -0.01216 D47 0.04151 0.00006 0.00000 -0.01113 -0.01080 0.03071 D48 -3.10646 0.00010 0.00000 -0.00833 -0.00844 -3.11491 D49 -3.12519 -0.00007 0.00000 -0.00911 -0.00837 -3.13355 D50 0.01003 -0.00003 0.00000 -0.00631 -0.00601 0.00402 D51 -0.01307 0.00002 0.00000 0.00365 0.00327 -0.00980 D52 3.12583 -0.00001 0.00000 0.00055 0.00017 3.12600 D53 3.13472 -0.00003 0.00000 0.00081 0.00091 3.13563 D54 -0.00957 -0.00006 0.00000 -0.00229 -0.00219 -0.01176 Item Value Threshold Converged? Maximum Force 0.016035 0.000450 NO RMS Force 0.002482 0.000300 NO Maximum Displacement 0.725520 0.001800 NO RMS Displacement 0.129489 0.001200 NO Predicted change in Energy=-8.779182D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.344327 -1.337663 -0.715707 2 6 0 -0.834232 -0.666188 -0.419920 3 6 0 -0.865878 0.770198 -0.362437 4 6 0 0.254675 1.529062 -0.573402 5 1 0 -1.945706 -2.492946 0.035348 6 1 0 1.023266 -1.038344 -1.512165 7 6 0 -2.011885 -1.404283 0.046536 8 6 0 -2.107352 1.408352 0.107067 9 1 0 0.278599 2.562392 -0.239979 10 6 0 -3.172822 0.686477 0.467905 11 6 0 -3.122634 -0.770498 0.442487 12 1 0 -2.119631 2.498587 0.125310 13 1 0 -4.103862 1.150498 0.793322 14 1 0 -4.014771 -1.309312 0.760936 15 16 0 1.576734 -0.094834 0.693650 16 1 0 0.436483 -2.393564 -0.473489 17 1 0 1.074317 1.331084 -1.255028 18 8 0 2.815826 0.057494 -0.012462 19 8 0 1.460800 -0.362330 2.088112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388297 0.000000 3 C 2.456109 1.437884 0.000000 4 C 2.871655 2.455280 1.369679 0.000000 5 H 2.672642 2.186250 3.460111 4.624803 0.000000 6 H 1.088529 2.186733 2.856846 2.839645 3.650406 7 C 2.477335 1.466026 2.491778 3.758475 1.090730 8 C 3.772040 2.490435 1.472729 2.461052 3.905304 9 H 3.929512 3.419723 2.129973 1.086054 5.529899 10 C 4.227105 2.843754 2.453256 3.679946 3.435353 11 C 3.699041 2.447735 2.848613 4.210252 2.125499 12 H 4.636293 3.459094 2.190233 2.658102 4.995373 13 H 5.315496 3.932275 3.459038 4.583458 4.301959 14 H 4.602501 3.453094 3.937239 5.297640 2.491685 15 S 2.247162 2.716476 2.798206 2.447509 4.311831 16 H 1.087240 2.145091 3.423138 3.928109 2.437953 17 H 2.818858 2.886011 2.208092 1.084262 5.040716 18 O 2.923922 3.743349 3.766348 3.006603 5.401779 19 O 3.171623 3.413170 3.563880 3.480770 4.511945 6 7 8 9 10 6 H 0.000000 7 C 3.431560 0.000000 8 C 4.290572 2.814906 0.000000 9 H 3.890796 4.589436 2.673015 0.000000 10 C 4.950035 2.428293 1.336613 3.991549 0.000000 11 C 4.591394 1.338740 2.427075 4.810645 1.458061 12 H 5.006897 3.905152 1.090457 2.426729 2.123753 13 H 6.032723 3.385405 2.126849 4.718805 1.089976 14 H 5.533736 2.128600 3.384005 5.867278 2.185845 15 S 2.462145 3.874480 4.021957 3.101237 4.818681 16 H 1.805487 2.691396 4.611151 4.963966 4.837351 17 H 2.383887 4.324459 3.461833 1.783147 4.628413 18 O 2.581325 5.044508 5.106543 3.572647 6.040718 19 O 3.689232 4.160918 4.448770 3.920664 5.019514 11 12 13 14 15 11 C 0.000000 12 H 3.434172 0.000000 13 H 2.185434 2.490132 0.000000 14 H 1.089788 4.300659 2.461636 0.000000 15 S 4.754331 4.551039 5.816352 5.722273 0.000000 16 H 4.017545 5.552065 5.897451 4.744794 2.818962 17 H 4.991253 3.670109 5.571525 6.077386 2.466377 18 O 6.013140 5.507872 7.051669 7.008806 1.434276 19 O 4.886977 4.985672 5.910211 5.713147 1.424612 16 17 18 19 16 H 0.000000 17 H 3.858839 0.000000 18 O 3.446956 2.489750 0.000000 19 O 3.425922 3.767441 2.534712 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 0.532903 -1.178711 -1.116346 2 6 0 -0.641434 -0.584379 -0.674675 3 6 0 -0.707586 0.834884 -0.453701 4 6 0 0.376242 1.649885 -0.646344 5 1 0 -1.671836 -2.486856 -0.360767 6 1 0 1.150414 -0.770164 -1.914258 7 6 0 -1.766168 -1.409007 -0.222800 8 6 0 -1.932501 1.374734 0.160363 9 1 0 0.394209 2.640091 -0.200605 10 6 0 -2.952628 0.581717 0.502415 11 6 0 -2.865346 -0.860925 0.309777 12 1 0 -1.972650 2.455183 0.302185 13 1 0 -3.872596 0.975072 0.934824 14 1 0 -3.720207 -1.461558 0.619762 15 16 0 1.820708 -0.058879 0.345595 16 1 0 0.668743 -2.251238 -1.000914 17 1 0 1.154838 1.556509 -1.395138 18 8 0 3.006781 0.212578 -0.413805 19 8 0 1.802828 -0.483098 1.705462 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0180768 0.6858630 0.6321511 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 336.6703920858 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999551 0.025202 0.013140 0.009513 Ang= 3.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.776334157058E-02 A.U. after 18 cycles NFock= 17 Conv=0.57D-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 -0.004030367 0.003205563 0.005202859 2 6 -0.001823080 -0.014823786 -0.001843729 3 6 -0.009620819 0.009769054 -0.001080411 4 6 0.005837687 0.000733594 0.005608790 5 1 0.000201390 -0.000167782 -0.000365951 6 1 -0.000012763 0.000978083 0.000472121 7 6 0.019666479 -0.006652406 -0.006491641 8 6 0.020687135 0.008527436 -0.005814560 9 1 0.000564405 0.000540949 -0.000773591 10 6 -0.015820839 -0.015128121 0.005235533 11 6 -0.015551677 0.013035857 0.005984828 12 1 0.000382603 0.000237092 -0.000104811 13 1 -0.000358285 -0.000197277 0.000104486 14 1 -0.000313704 0.000139949 0.000127766 15 16 0.007694613 0.002623281 -0.004880531 16 1 0.000560792 0.000057699 -0.001457034 17 1 -0.002273492 -0.002383767 -0.001174197 18 8 -0.000606580 -0.000432498 0.000708376 19 8 -0.005183499 -0.000062921 0.000541696 ------------------------------------------------------------------- Cartesian Forces: Max 0.020687135 RMS 0.006796594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020270714 RMS 0.003064141 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 --- -0.06592 -0.00129 0.00341 0.00889 0.01123 Eigenvalues --- 0.01179 0.01243 0.01583 0.01769 0.01837 Eigenvalues --- 0.01879 0.02439 0.02694 0.02713 0.02744 Eigenvalues --- 0.02849 0.03051 0.03552 0.03662 0.04574 Eigenvalues --- 0.05117 0.05273 0.05898 0.07082 0.09806 Eigenvalues --- 0.10249 0.10874 0.10962 0.11038 0.11642 Eigenvalues --- 0.14943 0.15365 0.16118 0.23810 0.23854 Eigenvalues --- 0.24943 0.25697 0.26140 0.26411 0.27364 Eigenvalues --- 0.28083 0.28189 0.33838 0.41166 0.45173 Eigenvalues --- 0.46830 0.47953 0.51674 0.53723 0.57334 Eigenvalues --- 0.70441 Eigenvectors required to have negative eigenvalues: R3 R10 D29 D26 A31 1 -0.62990 -0.56050 0.21322 0.20231 0.17653 D2 D1 A18 A4 D27 1 -0.15465 -0.14774 0.14091 0.09425 0.09272 RFO step: Lambda0=1.257023647D-04 Lambda=-9.53948527D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.644 Iteration 1 RMS(Cart)= 0.08515438 RMS(Int)= 0.00496222 Iteration 2 RMS(Cart)= 0.00494272 RMS(Int)= 0.00098014 Iteration 3 RMS(Cart)= 0.00001607 RMS(Int)= 0.00098001 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00098001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62350 -0.00407 0.00000 -0.01705 -0.01618 2.60732 R2 2.05702 -0.00008 0.00000 -0.00109 -0.00109 2.05593 R3 4.24652 -0.00012 0.00000 0.11643 0.11571 4.36223 R4 2.05459 -0.00033 0.00000 -0.00674 -0.00674 2.04784 R5 2.71721 0.00874 0.00000 0.04862 0.04850 2.76570 R6 2.77039 -0.00448 0.00000 -0.03826 -0.03822 2.73216 R7 2.58832 0.00368 0.00000 0.01522 0.01436 2.60268 R8 2.78305 -0.00498 0.00000 -0.04383 -0.04401 2.73904 R9 2.05235 0.00029 0.00000 -0.00378 -0.00378 2.04857 R10 4.62512 -0.00216 0.00000 -0.11797 -0.11729 4.50783 R11 2.04896 -0.00055 0.00000 0.00400 0.00400 2.05295 R12 2.06118 0.00018 0.00000 -0.00239 -0.00239 2.05879 R13 2.52985 0.01886 0.00000 0.05635 0.05654 2.58640 R14 2.52583 0.02027 0.00000 0.05903 0.05898 2.58481 R15 2.06066 0.00023 0.00000 -0.00230 -0.00230 2.05836 R16 2.75534 -0.00463 0.00000 -0.03814 -0.03799 2.71735 R17 2.05976 0.00025 0.00000 -0.00139 -0.00139 2.05836 R18 2.05940 0.00022 0.00000 -0.00122 -0.00122 2.05818 R19 2.71039 -0.00092 0.00000 -0.00733 -0.00733 2.70306 R20 2.69213 0.00096 0.00000 -0.00039 -0.00039 2.69174 A1 2.15602 0.00073 0.00000 -0.00332 -0.00459 2.15143 A2 1.63529 0.00250 0.00000 -0.01239 -0.01162 1.62367 A3 2.08773 -0.00125 0.00000 0.02128 0.02079 2.10852 A4 1.53553 -0.00227 0.00000 -0.05920 -0.06028 1.47526 A5 1.95755 0.00025 0.00000 0.00084 0.00125 1.95881 A6 1.92935 0.00037 0.00000 0.02505 0.02523 1.95458 A7 2.10641 -0.00102 0.00000 -0.03141 -0.03173 2.07468 A8 2.10159 -0.00047 0.00000 0.02698 0.02758 2.12917 A9 2.06297 0.00135 0.00000 0.00029 -0.00025 2.06272 A10 2.12858 -0.00210 0.00000 -0.03222 -0.03396 2.09462 A11 2.05348 0.00133 0.00000 0.00652 0.00725 2.06074 A12 2.09287 0.00066 0.00000 0.02351 0.02437 2.11724 A13 2.09195 0.00011 0.00000 0.01755 0.01850 2.11045 A14 1.56537 0.00145 0.00000 0.02004 0.01956 1.58494 A15 2.23206 -0.00138 0.00000 -0.04485 -0.04728 2.18478 A16 2.04930 -0.00012 0.00000 -0.05349 -0.05419 1.99511 A17 1.92845 0.00099 0.00000 0.01682 0.01746 1.94590 A18 1.36532 -0.00093 0.00000 0.04968 0.05357 1.41889 A19 2.03813 -0.00021 0.00000 0.01351 0.01351 2.05165 A20 2.12028 -0.00022 0.00000 -0.00293 -0.00296 2.11732 A21 2.12457 0.00043 0.00000 -0.01045 -0.01045 2.11411 A22 2.12235 -0.00047 0.00000 -0.00519 -0.00562 2.11673 A23 2.03538 -0.00018 0.00000 0.01534 0.01555 2.05093 A24 2.12525 0.00065 0.00000 -0.01012 -0.00990 2.11535 A25 2.10311 -0.00101 0.00000 0.00101 0.00088 2.10400 A26 2.13127 0.00085 0.00000 -0.01389 -0.01383 2.11743 A27 2.04880 0.00016 0.00000 0.01288 0.01294 2.06174 A28 2.10224 -0.00099 0.00000 0.00141 0.00154 2.10379 A29 2.13126 0.00079 0.00000 -0.01385 -0.01392 2.11734 A30 2.04967 0.00019 0.00000 0.01242 0.01236 2.06203 A31 1.31401 0.00088 0.00000 -0.02380 -0.02608 1.28793 A32 1.79648 0.00035 0.00000 0.02812 0.02919 1.82567 A33 2.05491 -0.00176 0.00000 -0.00847 -0.01380 2.04111 A34 1.71260 0.00034 0.00000 0.10488 0.10530 1.81789 A35 2.19859 -0.00187 0.00000 -0.11873 -0.11861 2.07997 A36 2.17991 0.00179 0.00000 0.01520 0.01682 2.19673 D1 -0.77201 -0.00072 0.00000 0.07249 0.07219 -0.69982 D2 2.53993 0.00015 0.00000 0.10106 0.10033 2.64026 D3 0.79920 -0.00174 0.00000 -0.00706 -0.00784 0.79136 D4 -2.17204 -0.00087 0.00000 0.02151 0.02030 -2.15174 D5 2.82695 -0.00007 0.00000 0.02230 0.02237 2.84932 D6 -0.14429 0.00080 0.00000 0.05087 0.05051 -0.09378 D7 -0.82802 -0.00053 0.00000 -0.04926 -0.04966 -0.87768 D8 -2.48857 -0.00098 0.00000 -0.14809 -0.14852 -2.63708 D9 1.32279 -0.00229 0.00000 -0.19459 -0.19436 1.12843 D10 1.32706 0.00009 0.00000 -0.05580 -0.05545 1.27161 D11 -0.33348 -0.00037 0.00000 -0.15463 -0.15430 -0.48779 D12 -2.80531 -0.00168 0.00000 -0.20112 -0.20014 -3.00546 D13 -2.98487 -0.00049 0.00000 -0.07509 -0.07560 -3.06048 D14 1.63776 -0.00095 0.00000 -0.17392 -0.17445 1.46331 D15 -0.83407 -0.00225 0.00000 -0.22042 -0.22029 -1.05436 D16 -0.01798 0.00031 0.00000 0.03332 0.03204 0.01405 D17 -3.02161 0.00118 0.00000 0.04944 0.04789 -2.97372 D18 2.95695 -0.00070 0.00000 0.00802 0.00780 2.96475 D19 -0.04668 0.00017 0.00000 0.02414 0.02366 -0.02302 D20 -0.11886 -0.00094 0.00000 -0.04614 -0.04583 -0.16468 D21 3.04423 -0.00101 0.00000 -0.05265 -0.05207 2.99216 D22 -3.09426 0.00013 0.00000 -0.01513 -0.01483 -3.10909 D23 0.06883 0.00005 0.00000 -0.02164 -0.02107 0.04776 D24 -2.82278 0.00004 0.00000 -0.03286 -0.03331 -2.85609 D25 -0.69594 0.00091 0.00000 -0.07770 -0.07908 -0.77502 D26 0.60898 0.00118 0.00000 0.01211 0.01070 0.61968 D27 0.17781 -0.00080 0.00000 -0.05078 -0.05120 0.12661 D28 2.30465 0.00006 0.00000 -0.09562 -0.09698 2.20767 D29 -2.67361 0.00033 0.00000 -0.00581 -0.00720 -2.68081 D30 -0.00117 -0.00043 0.00000 -0.01455 -0.01415 -0.01531 D31 -3.12121 -0.00041 0.00000 -0.01563 -0.01555 -3.13676 D32 -3.00774 0.00065 0.00000 0.00580 0.00674 -3.00100 D33 0.15541 0.00067 0.00000 0.00472 0.00534 0.16075 D34 0.81995 -0.00086 0.00000 0.05398 0.05488 0.87483 D35 2.58824 -0.00050 0.00000 0.05587 0.05614 2.64439 D36 -1.16673 0.00078 0.00000 0.08454 0.08290 -1.08383 D37 2.98281 0.00012 0.00000 0.06878 0.06967 3.05247 D38 -1.53208 0.00048 0.00000 0.07067 0.07093 -1.46115 D39 0.99612 0.00177 0.00000 0.09935 0.09769 1.09381 D40 -1.43040 0.00080 0.00000 0.11463 0.11480 -1.31560 D41 0.33789 0.00116 0.00000 0.11652 0.11607 0.45396 D42 2.86610 0.00244 0.00000 0.14520 0.14282 3.00892 D43 -0.04080 -0.00014 0.00000 0.00691 0.00692 -0.03388 D44 3.10687 -0.00001 0.00000 0.00987 0.00971 3.11658 D45 3.12336 -0.00021 0.00000 -0.00022 0.00016 3.12352 D46 -0.01216 -0.00008 0.00000 0.00274 0.00295 -0.00921 D47 0.03071 0.00026 0.00000 -0.00014 -0.00003 0.03068 D48 -3.11491 0.00010 0.00000 -0.00191 -0.00199 -3.11690 D49 -3.13355 0.00022 0.00000 0.00131 0.00174 -3.13181 D50 0.00402 0.00007 0.00000 -0.00045 -0.00022 0.00380 D51 -0.00980 0.00000 0.00000 0.00388 0.00368 -0.00612 D52 3.12600 -0.00013 0.00000 0.00097 0.00089 3.12689 D53 3.13563 0.00014 0.00000 0.00562 0.00564 3.14127 D54 -0.01176 0.00001 0.00000 0.00271 0.00285 -0.00891 Item Value Threshold Converged? Maximum Force 0.020271 0.000450 NO RMS Force 0.003064 0.000300 NO Maximum Displacement 0.436100 0.001800 NO RMS Displacement 0.085935 0.001200 NO Predicted change in Energy=-6.357832D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.336160 -1.329271 -0.764982 2 6 0 -0.852159 -0.696086 -0.463913 3 6 0 -0.873242 0.764991 -0.381555 4 6 0 0.276501 1.485047 -0.619258 5 1 0 -1.970851 -2.511456 -0.031078 6 1 0 1.040685 -0.955636 -1.505039 7 6 0 -2.009938 -1.423328 0.006191 8 6 0 -2.066344 1.401591 0.140098 9 1 0 0.357376 2.522111 -0.314076 10 6 0 -3.151769 0.665667 0.528958 11 6 0 -3.122185 -0.770540 0.464458 12 1 0 -2.073927 2.489515 0.193040 13 1 0 -4.057128 1.144523 0.899716 14 1 0 -4.003051 -1.318008 0.797009 15 16 0 1.543500 -0.033007 0.715121 16 1 0 0.464422 -2.388397 -0.574859 17 1 0 1.039457 1.223690 -1.347136 18 8 0 2.858723 0.023101 0.155584 19 8 0 1.230025 -0.170323 2.097803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379734 0.000000 3 C 2.448591 1.463548 0.000000 4 C 2.818720 2.460761 1.377277 0.000000 5 H 2.694155 2.175865 3.473137 4.622616 0.000000 6 H 1.087954 2.175814 2.808182 2.706570 3.696280 7 C 2.471382 1.445798 2.496230 3.752017 1.089467 8 C 3.748173 2.497864 1.449439 2.464246 3.917953 9 H 3.877745 3.441252 2.146263 1.084057 5.553154 10 C 4.221339 2.851030 2.455726 3.707132 3.435450 11 C 3.712661 2.453658 2.851550 4.220566 2.145207 12 H 4.616216 3.474530 2.178484 2.682033 5.007051 13 H 5.309600 3.939436 3.452945 4.604735 4.311045 14 H 4.611799 3.450338 3.940000 5.308247 2.497975 15 S 2.308393 2.751177 2.771306 2.385443 4.364652 16 H 1.083672 2.147000 3.430826 3.878254 2.498278 17 H 2.711299 2.836165 2.191157 1.086377 4.974463 18 O 3.006606 3.830359 3.842717 3.066844 5.457436 19 O 3.215229 3.342800 3.383158 3.321427 4.500961 6 7 8 9 10 6 H 0.000000 7 C 3.436401 0.000000 8 C 4.232803 2.828653 0.000000 9 H 3.738988 4.612291 2.708552 0.000000 10 C 4.933806 2.437409 1.367825 4.058471 0.000000 11 C 4.608977 1.368661 2.436834 4.853350 1.437959 12 H 4.945033 3.917824 1.089238 2.483840 2.144996 13 H 6.015082 3.403415 2.146235 4.781096 1.089238 14 H 5.556078 2.146854 3.402731 5.915601 2.175200 15 S 2.456253 3.881043 3.926792 2.999127 4.750616 16 H 1.802808 2.718719 4.613019 4.918593 4.860304 17 H 2.185040 4.258757 3.448117 1.793974 4.625743 18 O 2.649690 5.081174 5.114367 3.566843 6.056262 19 O 3.692294 4.054902 4.143618 3.718585 4.728666 11 12 13 14 15 11 C 0.000000 12 H 3.435181 0.000000 13 H 2.175094 2.498295 0.000000 14 H 1.089144 4.310861 2.465265 0.000000 15 S 4.730264 4.440886 5.726053 5.694046 0.000000 16 H 4.069569 5.552199 5.924551 4.794378 2.894188 17 H 4.957630 3.696974 5.570439 6.040237 2.467033 18 O 6.041235 5.515037 7.045588 7.020964 1.430399 19 O 4.687196 4.649620 5.578371 5.513105 1.424406 16 17 18 19 16 H 0.000000 17 H 3.738216 0.000000 18 O 3.475852 2.647510 0.000000 19 O 3.556561 3.721182 2.542102 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 0.509452 -1.312358 -1.044457 2 6 0 -0.659409 -0.684519 -0.665976 3 6 0 -0.679664 0.776083 -0.575398 4 6 0 0.450611 1.501042 -0.881674 5 1 0 -1.743078 -2.505573 -0.172206 6 1 0 1.164749 -0.932967 -1.825670 7 6 0 -1.783020 -1.417765 -0.127292 8 6 0 -1.839392 1.406301 0.023544 9 1 0 0.547449 2.536945 -0.577197 10 6 0 -2.895893 0.664988 0.476541 11 6 0 -2.866101 -0.770798 0.403369 12 1 0 -1.846904 2.493937 0.082111 13 1 0 -3.777496 1.139118 0.905978 14 1 0 -3.722573 -1.322719 0.788175 15 16 0 1.803855 -0.018960 0.362780 16 1 0 0.652651 -2.371921 -0.867920 17 1 0 1.166907 1.245590 -1.657483 18 8 0 3.080978 0.044100 -0.278329 19 8 0 1.578661 -0.163712 1.761803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0079463 0.6939060 0.6480843 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 337.2587603905 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998009 0.061805 0.008607 0.009144 Ang= 7.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.482215166062E-02 A.U. after 18 cycles NFock= 17 Conv=0.93D-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 0.002590994 0.000945223 0.002766879 2 6 0.001598291 0.008404488 0.000820295 3 6 0.000264687 -0.004960311 -0.003676740 4 6 0.003394319 -0.002872626 0.005060229 5 1 -0.000433626 0.000037996 -0.000177508 6 1 -0.000196979 -0.000924875 -0.000747997 7 6 -0.011750748 0.003647840 0.004722704 8 6 -0.010544604 -0.005337307 0.004156057 9 1 -0.000082676 0.000067703 -0.000178157 10 6 0.008730273 0.008621265 -0.003056647 11 6 0.009424369 -0.008068981 -0.003705904 12 1 -0.000304456 -0.000075083 0.000130529 13 1 0.000221692 0.000259134 -0.000070685 14 1 0.000203721 -0.000262085 -0.000174548 15 16 0.002443913 0.000577916 -0.004312636 16 1 0.000347737 -0.000463537 -0.000362399 17 1 -0.001724297 0.000039218 -0.000855919 18 8 -0.000677640 0.000197829 -0.000299485 19 8 -0.003504969 0.000166192 -0.000038069 ------------------------------------------------------------------- Cartesian Forces: Max 0.011750748 RMS 0.003917934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011599673 RMS 0.001821625 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 --- -0.06567 0.00044 0.00339 0.00888 0.01123 Eigenvalues --- 0.01170 0.01242 0.01590 0.01767 0.01842 Eigenvalues --- 0.01896 0.02442 0.02692 0.02716 0.02729 Eigenvalues --- 0.02822 0.03052 0.03555 0.03689 0.04633 Eigenvalues --- 0.05138 0.05224 0.05870 0.07085 0.09990 Eigenvalues --- 0.10115 0.10884 0.10963 0.11149 0.11621 Eigenvalues --- 0.14900 0.15360 0.16066 0.23811 0.23854 Eigenvalues --- 0.24924 0.25697 0.26224 0.26407 0.27555 Eigenvalues --- 0.28091 0.29275 0.33705 0.41159 0.45173 Eigenvalues --- 0.47213 0.47955 0.51659 0.53714 0.57328 Eigenvalues --- 0.70911 Eigenvectors required to have negative eigenvalues: R3 R10 D29 D26 A31 1 -0.62065 -0.57183 0.21258 0.20375 0.17250 D2 A18 D1 D27 A4 1 -0.14872 0.14767 -0.14396 0.09059 0.08778 RFO step: Lambda0=1.832593902D-04 Lambda=-3.49742123D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.800 Iteration 1 RMS(Cart)= 0.08506565 RMS(Int)= 0.00581039 Iteration 2 RMS(Cart)= 0.00577217 RMS(Int)= 0.00117465 Iteration 3 RMS(Cart)= 0.00002569 RMS(Int)= 0.00117441 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00117441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60732 0.00219 0.00000 0.00209 0.00261 2.60993 R2 2.05593 0.00006 0.00000 -0.00482 -0.00482 2.05111 R3 4.36223 -0.00255 0.00000 0.14766 0.14720 4.50943 R4 2.04784 0.00043 0.00000 -0.00397 -0.00397 2.04388 R5 2.76570 -0.00515 0.00000 -0.02893 -0.02924 2.73646 R6 2.73216 0.00312 0.00000 0.02687 0.02684 2.75900 R7 2.60268 0.00032 0.00000 0.00587 0.00519 2.60787 R8 2.73904 0.00212 0.00000 0.01984 0.01971 2.75875 R9 2.04857 0.00001 0.00000 -0.00342 -0.00342 2.04515 R10 4.50783 -0.00322 0.00000 -0.09270 -0.09205 4.41578 R11 2.05295 -0.00065 0.00000 0.00074 0.00074 2.05370 R12 2.05879 -0.00005 0.00000 0.00114 0.00114 2.05993 R13 2.58640 -0.01160 0.00000 -0.04461 -0.04447 2.54193 R14 2.58481 -0.01118 0.00000 -0.04265 -0.04262 2.54220 R15 2.05836 -0.00007 0.00000 0.00135 0.00135 2.05971 R16 2.71735 0.00304 0.00000 0.02706 0.02724 2.74458 R17 2.05836 -0.00009 0.00000 0.00116 0.00116 2.05952 R18 2.05818 -0.00009 0.00000 0.00139 0.00139 2.05957 R19 2.70306 -0.00050 0.00000 -0.00844 -0.00844 2.69463 R20 2.69174 0.00072 0.00000 -0.00115 -0.00115 2.69059 A1 2.15143 0.00000 0.00000 0.00234 0.00149 2.15292 A2 1.62367 -0.00072 0.00000 -0.04220 -0.04143 1.58224 A3 2.10852 0.00033 0.00000 0.01874 0.01840 2.12691 A4 1.47526 0.00059 0.00000 -0.01197 -0.01214 1.46311 A5 1.95881 -0.00048 0.00000 -0.00380 -0.00392 1.95489 A6 1.95458 0.00057 0.00000 0.01055 0.01053 1.96511 A7 2.07468 0.00100 0.00000 0.00280 0.00236 2.07704 A8 2.12917 -0.00034 0.00000 -0.00338 -0.00263 2.12653 A9 2.06272 -0.00065 0.00000 -0.00160 -0.00189 2.06083 A10 2.09462 0.00002 0.00000 -0.01145 -0.01319 2.08143 A11 2.06074 -0.00075 0.00000 0.00069 0.00102 2.06176 A12 2.11724 0.00065 0.00000 0.00471 0.00528 2.12252 A13 2.11045 -0.00019 0.00000 0.01463 0.01516 2.12561 A14 1.58494 0.00029 0.00000 0.00867 0.00904 1.59398 A15 2.18478 -0.00034 0.00000 -0.04165 -0.04326 2.14152 A16 1.99511 0.00015 0.00000 -0.04366 -0.04463 1.95047 A17 1.94590 0.00023 0.00000 0.01832 0.01894 1.96485 A18 1.41889 0.00043 0.00000 0.04966 0.05209 1.47098 A19 2.05165 0.00031 0.00000 -0.00949 -0.00942 2.04223 A20 2.11732 0.00005 0.00000 -0.00102 -0.00116 2.11616 A21 2.11411 -0.00037 0.00000 0.01046 0.01052 2.12463 A22 2.11673 0.00025 0.00000 -0.00087 -0.00119 2.11554 A23 2.05093 0.00022 0.00000 -0.00780 -0.00764 2.04329 A24 2.11535 -0.00046 0.00000 0.00867 0.00884 2.12419 A25 2.10400 0.00059 0.00000 0.00162 0.00158 2.10557 A26 2.11743 -0.00064 0.00000 0.00797 0.00799 2.12542 A27 2.06174 0.00005 0.00000 -0.00960 -0.00958 2.05216 A28 2.10379 0.00051 0.00000 0.00172 0.00179 2.10558 A29 2.11734 -0.00062 0.00000 0.00837 0.00833 2.12567 A30 2.06203 0.00011 0.00000 -0.01007 -0.01011 2.05192 A31 1.28793 0.00053 0.00000 -0.02067 -0.02297 1.26496 A32 1.82567 0.00024 0.00000 0.05358 0.05380 1.87947 A33 2.04111 -0.00143 0.00000 -0.05421 -0.06124 1.97987 A34 1.81789 0.00064 0.00000 0.11194 0.11176 1.92965 A35 2.07997 -0.00217 0.00000 -0.14229 -0.14471 1.93527 A36 2.19673 0.00169 0.00000 0.03690 0.04023 2.23695 D1 -0.69982 -0.00064 0.00000 0.04406 0.04420 -0.65562 D2 2.64026 -0.00063 0.00000 0.05709 0.05679 2.69706 D3 0.79136 -0.00040 0.00000 0.00215 0.00238 0.79374 D4 -2.15174 -0.00039 0.00000 0.01518 0.01497 -2.13677 D5 2.84932 -0.00008 0.00000 -0.00756 -0.00738 2.84195 D6 -0.09378 -0.00007 0.00000 0.00546 0.00521 -0.08857 D7 -0.87768 0.00104 0.00000 -0.02602 -0.02708 -0.90476 D8 -2.63708 0.00031 0.00000 -0.12741 -0.12840 -2.76548 D9 1.12843 -0.00105 0.00000 -0.19032 -0.18845 0.93998 D10 1.27161 0.00110 0.00000 -0.02030 -0.02105 1.25056 D11 -0.48779 0.00037 0.00000 -0.12169 -0.12237 -0.61016 D12 -3.00546 -0.00099 0.00000 -0.18460 -0.18243 3.09530 D13 -3.06048 0.00085 0.00000 -0.02854 -0.02961 -3.09008 D14 1.46331 0.00012 0.00000 -0.12993 -0.13093 1.33238 D15 -1.05436 -0.00124 0.00000 -0.19284 -0.19098 -1.24534 D16 0.01405 -0.00030 0.00000 0.00106 0.00058 0.01463 D17 -2.97372 0.00023 0.00000 0.04422 0.04327 -2.93046 D18 2.96475 -0.00029 0.00000 -0.01170 -0.01165 2.95310 D19 -0.02302 0.00024 0.00000 0.03147 0.03104 0.00802 D20 -0.16468 -0.00011 0.00000 -0.03874 -0.03832 -0.20300 D21 2.99216 0.00002 0.00000 -0.03518 -0.03456 2.95760 D22 -3.10909 -0.00028 0.00000 -0.02629 -0.02631 -3.13540 D23 0.04776 -0.00015 0.00000 -0.02273 -0.02255 0.02521 D24 -2.85609 0.00025 0.00000 -0.01588 -0.01656 -2.87264 D25 -0.77502 0.00057 0.00000 -0.05788 -0.05949 -0.83451 D26 0.61968 0.00134 0.00000 0.01393 0.01286 0.63254 D27 0.12661 -0.00043 0.00000 -0.06090 -0.06124 0.06537 D28 2.20767 -0.00011 0.00000 -0.10290 -0.10417 2.10350 D29 -2.68081 0.00066 0.00000 -0.03109 -0.03183 -2.71264 D30 -0.01531 -0.00018 0.00000 -0.02366 -0.02342 -0.03874 D31 -3.13676 -0.00020 0.00000 -0.02409 -0.02407 3.12235 D32 -3.00100 0.00042 0.00000 0.02159 0.02204 -2.97896 D33 0.16075 0.00040 0.00000 0.02117 0.02139 0.18213 D34 0.87483 -0.00033 0.00000 0.03279 0.03372 0.90854 D35 2.64439 -0.00013 0.00000 0.05799 0.05863 2.70302 D36 -1.08383 0.00088 0.00000 0.09284 0.08953 -0.99430 D37 3.05247 -0.00033 0.00000 0.03997 0.04140 3.09388 D38 -1.46115 -0.00013 0.00000 0.06516 0.06632 -1.39483 D39 1.09381 0.00088 0.00000 0.10001 0.09722 1.19103 D40 -1.31560 0.00011 0.00000 0.08120 0.08200 -1.23360 D41 0.45396 0.00031 0.00000 0.10639 0.10691 0.56087 D42 3.00892 0.00131 0.00000 0.14124 0.13782 -3.13645 D43 -0.03388 0.00001 0.00000 0.00478 0.00481 -0.02907 D44 3.11658 -0.00005 0.00000 0.00227 0.00212 3.11870 D45 3.12352 0.00013 0.00000 0.00864 0.00893 3.13244 D46 -0.00921 0.00008 0.00000 0.00613 0.00623 -0.00298 D47 0.03068 0.00009 0.00000 0.00590 0.00582 0.03649 D48 -3.11690 0.00006 0.00000 0.00315 0.00297 -3.11393 D49 -3.13181 0.00012 0.00000 0.00614 0.00630 -3.12551 D50 0.00380 0.00009 0.00000 0.00339 0.00345 0.00725 D51 -0.00612 0.00002 0.00000 0.00416 0.00396 -0.00216 D52 3.12689 0.00007 0.00000 0.00669 0.00663 3.13352 D53 3.14127 0.00005 0.00000 0.00677 0.00663 -3.13528 D54 -0.00891 0.00010 0.00000 0.00929 0.00931 0.00039 Item Value Threshold Converged? Maximum Force 0.011600 0.000450 NO RMS Force 0.001822 0.000300 NO Maximum Displacement 0.514260 0.001800 NO RMS Displacement 0.085702 0.001200 NO Predicted change in Energy=-2.194086D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.327041 -1.335694 -0.825891 2 6 0 -0.855694 -0.696788 -0.509000 3 6 0 -0.869697 0.748109 -0.414178 4 6 0 0.292111 1.451388 -0.659258 5 1 0 -1.987224 -2.516143 -0.090608 6 1 0 1.045803 -0.942112 -1.537629 7 6 0 -2.018687 -1.429069 -0.016234 8 6 0 -2.040946 1.387720 0.177679 9 1 0 0.403004 2.488067 -0.368976 10 6 0 -3.099761 0.664073 0.583889 11 6 0 -3.087746 -0.784897 0.485297 12 1 0 -2.025394 2.474643 0.257377 13 1 0 -3.989111 1.133918 1.003503 14 1 0 -3.969035 -1.321629 0.836130 15 16 0 1.512741 0.026647 0.733757 16 1 0 0.470571 -2.392741 -0.647421 17 1 0 1.011926 1.150672 -1.415898 18 8 0 2.888464 0.017332 0.358807 19 8 0 0.957891 0.000689 2.044738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381117 0.000000 3 C 2.438016 1.448073 0.000000 4 C 2.792277 2.440225 1.380024 0.000000 5 H 2.699986 2.182994 3.465386 4.610861 0.000000 6 H 1.085402 2.175765 2.790723 2.658653 3.710889 7 C 2.483285 1.460002 2.493720 3.748373 1.090070 8 C 3.745864 2.494298 1.459870 2.479450 3.913440 9 H 3.851712 3.427423 2.156216 1.082249 5.552729 10 C 4.210644 2.842919 2.444664 3.697307 3.436053 11 C 3.699103 2.445086 2.842341 4.211225 2.130734 12 H 4.607178 3.466051 2.183470 2.694086 5.003049 13 H 5.298569 3.931597 3.448102 4.603740 4.304367 14 H 4.606385 3.448578 3.931027 5.299356 2.492645 15 S 2.386285 2.770792 2.741217 2.336732 4.403988 16 H 1.081574 2.157405 3.422815 3.848288 2.523098 17 H 2.645598 2.779133 2.169333 1.086769 4.919027 18 O 3.129709 3.909192 3.905806 3.135924 5.512967 19 O 3.228684 3.208917 3.153566 3.139966 4.423556 6 7 8 9 10 6 H 0.000000 7 C 3.455846 0.000000 8 C 4.230653 2.823543 0.000000 9 H 3.680363 4.618763 2.735413 0.000000 10 C 4.926092 2.431073 1.345274 4.062545 0.000000 11 C 4.604691 1.345131 2.431190 4.860804 1.452371 12 H 4.932395 3.913295 1.089952 2.507911 2.130502 13 H 6.009794 3.389887 2.131138 4.796675 1.089850 14 H 5.561238 2.131179 3.389935 5.922904 2.182264 15 S 2.513110 3.892631 3.845833 2.916526 4.658749 16 H 1.796577 2.742893 4.613068 4.889211 4.858756 17 H 2.096596 4.218855 3.451913 1.804288 4.598032 18 O 2.812899 5.129606 5.119556 3.579345 6.027253 19 O 3.705396 3.892535 3.795100 3.510122 4.363336 11 12 13 14 15 11 C 0.000000 12 H 3.435862 0.000000 13 H 2.182395 2.492074 0.000000 14 H 1.089878 4.303996 2.461327 0.000000 15 S 4.678121 4.328744 5.618646 5.646077 0.000000 16 H 4.065690 5.544360 5.920442 4.801906 2.974426 17 H 4.916125 3.711881 5.555551 5.999490 2.476947 18 O 6.031141 5.494967 6.997388 7.003281 1.425934 19 O 4.406379 4.267915 5.180850 5.242505 1.423799 16 17 18 19 16 H 0.000000 17 H 3.665979 0.000000 18 O 3.559095 2.820538 0.000000 19 O 3.635067 3.647106 2.563153 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 0.486874 -1.477230 -0.936378 2 6 0 -0.662052 -0.774477 -0.630452 3 6 0 -0.643280 0.671231 -0.711008 4 6 0 0.514182 1.309670 -1.107421 5 1 0 -1.799447 -2.500535 0.071346 6 1 0 1.167768 -1.190664 -1.731589 7 6 0 -1.806022 -1.411944 0.014974 8 6 0 -1.763840 1.407383 -0.133388 9 1 0 0.661994 2.370467 -0.952099 10 6 0 -2.809003 0.765398 0.419107 11 6 0 -2.830066 -0.684754 0.496539 12 1 0 -1.723172 2.495245 -0.187226 13 1 0 -3.661989 1.305092 0.830104 14 1 0 -3.697988 -1.152485 0.961055 15 16 0 1.791316 0.031239 0.374085 16 1 0 0.621375 -2.508584 -0.639695 17 1 0 1.180431 0.901775 -1.862934 18 8 0 3.140996 -0.058654 -0.077102 19 8 0 1.317655 0.177180 1.708832 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053784 0.7112025 0.6658401 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 338.5615667985 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997469 0.070063 0.010026 0.006826 Ang= 8.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.478449127991E-02 A.U. after 18 cycles NFock= 17 Conv=0.46D-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 -0.004015251 0.002523742 0.002620029 2 6 0.004910188 -0.009526298 0.000555861 3 6 0.000694638 0.009348834 0.000777682 4 6 -0.001136126 -0.002123385 0.001490465 5 1 0.000250687 -0.000172243 -0.000019404 6 1 0.000557530 -0.000335730 0.000453545 7 6 0.010231089 -0.005178588 -0.005695222 8 6 0.009568321 0.005687943 -0.005378928 9 1 -0.000531634 0.000238422 -0.000112088 10 6 -0.009087618 -0.007168325 0.003740898 11 6 -0.009360721 0.006557786 0.004195786 12 1 0.000216741 0.000252452 -0.000106785 13 1 -0.000194143 -0.000167884 0.000251527 14 1 -0.000228523 0.000112246 0.000190554 15 16 -0.000551379 -0.001675665 -0.003115762 16 1 -0.000897987 -0.000447365 -0.000065478 17 1 0.000271676 0.001772929 -0.000821403 18 8 -0.000850043 0.000607930 -0.000341521 19 8 0.000152555 -0.000306800 0.001380245 ------------------------------------------------------------------- Cartesian Forces: Max 0.010231089 RMS 0.003921103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011861756 RMS 0.001918738 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06531 0.00218 0.00477 0.00891 0.01125 Eigenvalues --- 0.01181 0.01241 0.01597 0.01776 0.01873 Eigenvalues --- 0.01904 0.02445 0.02670 0.02705 0.02714 Eigenvalues --- 0.02853 0.03052 0.03554 0.03701 0.04653 Eigenvalues --- 0.05102 0.05201 0.05822 0.07089 0.09833 Eigenvalues --- 0.10194 0.10886 0.10962 0.11204 0.11609 Eigenvalues --- 0.14850 0.15353 0.15973 0.23811 0.23852 Eigenvalues --- 0.24904 0.25699 0.26249 0.26401 0.27594 Eigenvalues --- 0.28091 0.30086 0.33650 0.41110 0.45177 Eigenvalues --- 0.47380 0.47955 0.51641 0.53714 0.57328 Eigenvalues --- 0.71433 Eigenvectors required to have negative eigenvalues: R3 R10 D29 D26 A31 1 -0.61338 -0.57872 0.21140 0.20482 0.17008 A18 D2 D1 D27 D41 1 0.15073 -0.14823 -0.14500 0.08990 0.08786 RFO step: Lambda0=4.676729705D-05 Lambda=-1.54226149D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03946453 RMS(Int)= 0.00075636 Iteration 2 RMS(Cart)= 0.00082540 RMS(Int)= 0.00018420 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00018420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60993 -0.00539 0.00000 -0.01363 -0.01332 2.59661 R2 2.05111 -0.00005 0.00000 0.00346 0.00346 2.05457 R3 4.50943 -0.00166 0.00000 -0.05792 -0.05819 4.45124 R4 2.04388 0.00031 0.00000 0.00379 0.00379 2.04767 R5 2.73646 0.00777 0.00000 0.02211 0.02218 2.75864 R6 2.75900 -0.00124 0.00000 -0.00861 -0.00859 2.75041 R7 2.60787 -0.00233 0.00000 -0.00810 -0.00830 2.59956 R8 2.75875 -0.00108 0.00000 -0.00701 -0.00705 2.75170 R9 2.04515 0.00014 0.00000 0.00285 0.00285 2.04800 R10 4.41578 0.00035 0.00000 0.08590 0.08604 4.50182 R11 2.05370 0.00026 0.00000 0.00030 0.00030 2.05399 R12 2.05993 0.00018 0.00000 -0.00042 -0.00042 2.05951 R13 2.54193 0.01186 0.00000 0.02105 0.02109 2.56302 R14 2.54220 0.01183 0.00000 0.02093 0.02091 2.56311 R15 2.05971 0.00025 0.00000 -0.00026 -0.00026 2.05945 R16 2.74458 -0.00119 0.00000 -0.01123 -0.01120 2.73338 R17 2.05952 0.00018 0.00000 -0.00068 -0.00068 2.05884 R18 2.05957 0.00019 0.00000 -0.00068 -0.00068 2.05889 R19 2.69463 -0.00073 0.00000 0.00075 0.00075 2.69538 R20 2.69059 0.00122 0.00000 0.00182 0.00182 2.69241 A1 2.15292 0.00007 0.00000 -0.00691 -0.00683 2.14609 A2 1.58224 -0.00011 0.00000 0.02010 0.02011 1.60235 A3 2.12691 -0.00020 0.00000 0.00201 0.00170 2.12861 A4 1.46311 -0.00053 0.00000 -0.01259 -0.01275 1.45036 A5 1.95489 0.00009 0.00000 -0.00115 -0.00112 1.95376 A6 1.96511 0.00080 0.00000 0.00669 0.00680 1.97191 A7 2.07704 0.00070 0.00000 0.01075 0.01083 2.08787 A8 2.12653 -0.00116 0.00000 -0.00746 -0.00744 2.11909 A9 2.06083 0.00051 0.00000 -0.00027 -0.00048 2.06036 A10 2.08143 -0.00043 0.00000 0.00713 0.00678 2.08821 A11 2.06176 0.00040 0.00000 -0.00373 -0.00354 2.05822 A12 2.12252 0.00004 0.00000 -0.00359 -0.00344 2.11908 A13 2.12561 -0.00012 0.00000 -0.00675 -0.00667 2.11894 A14 1.59398 -0.00082 0.00000 0.00116 0.00080 1.59478 A15 2.14152 0.00042 0.00000 0.02154 0.02120 2.16272 A16 1.95047 0.00121 0.00000 0.03132 0.03125 1.98172 A17 1.96485 -0.00051 0.00000 -0.01484 -0.01452 1.95032 A18 1.47098 0.00045 0.00000 -0.02821 -0.02748 1.44350 A19 2.04223 -0.00022 0.00000 0.00308 0.00306 2.04529 A20 2.11616 -0.00002 0.00000 0.00269 0.00273 2.11889 A21 2.12463 0.00025 0.00000 -0.00577 -0.00579 2.11884 A22 2.11554 0.00002 0.00000 0.00394 0.00385 2.11939 A23 2.04329 -0.00026 0.00000 0.00140 0.00144 2.04473 A24 2.12419 0.00024 0.00000 -0.00532 -0.00528 2.11891 A25 2.10557 -0.00048 0.00000 -0.00104 -0.00106 2.10451 A26 2.12542 0.00051 0.00000 -0.00323 -0.00322 2.12220 A27 2.05216 -0.00003 0.00000 0.00429 0.00430 2.05645 A28 2.10558 -0.00042 0.00000 -0.00134 -0.00128 2.10430 A29 2.12567 0.00046 0.00000 -0.00337 -0.00339 2.12228 A30 2.05192 -0.00004 0.00000 0.00471 0.00468 2.05660 A31 1.26496 0.00151 0.00000 0.01030 0.00982 1.27477 A32 1.87947 -0.00001 0.00000 -0.00638 -0.00604 1.87343 A33 1.97987 -0.00048 0.00000 0.00157 0.00110 1.98097 A34 1.92965 -0.00066 0.00000 -0.03390 -0.03388 1.89577 A35 1.93527 -0.00004 0.00000 0.03762 0.03783 1.97310 A36 2.23695 0.00023 0.00000 -0.00371 -0.00367 2.23328 D1 -0.65562 0.00030 0.00000 0.01390 0.01386 -0.64176 D2 2.69706 -0.00009 0.00000 -0.00291 -0.00301 2.69404 D3 0.79374 -0.00041 0.00000 0.01258 0.01219 0.80593 D4 -2.13677 -0.00080 0.00000 -0.00423 -0.00468 -2.14145 D5 2.84195 0.00043 0.00000 0.03564 0.03558 2.87752 D6 -0.08857 0.00004 0.00000 0.01882 0.01871 -0.06986 D7 -0.90476 0.00004 0.00000 0.02146 0.02141 -0.88335 D8 -2.76548 0.00039 0.00000 0.05396 0.05404 -2.71145 D9 0.93998 0.00064 0.00000 0.06659 0.06661 1.00659 D10 1.25056 0.00015 0.00000 0.01276 0.01268 1.26324 D11 -0.61016 0.00050 0.00000 0.04527 0.04531 -0.56485 D12 3.09530 0.00075 0.00000 0.05789 0.05788 -3.13000 D13 -3.09008 0.00007 0.00000 0.00674 0.00656 -3.08353 D14 1.33238 0.00042 0.00000 0.03924 0.03918 1.37156 D15 -1.24534 0.00067 0.00000 0.05187 0.05175 -1.19359 D16 0.01463 0.00001 0.00000 -0.02340 -0.02375 -0.00912 D17 -2.93046 -0.00005 0.00000 -0.02192 -0.02224 -2.95269 D18 2.95310 0.00019 0.00000 -0.00817 -0.00835 2.94475 D19 0.00802 0.00012 0.00000 -0.00668 -0.00684 0.00118 D20 -0.20300 0.00032 0.00000 0.01933 0.01937 -0.18364 D21 2.95760 0.00018 0.00000 0.01959 0.01971 2.97731 D22 -3.13540 -0.00010 0.00000 0.00137 0.00142 -3.13398 D23 0.02521 -0.00023 0.00000 0.00164 0.00176 0.02697 D24 -2.87264 0.00008 0.00000 0.01521 0.01517 -2.85747 D25 -0.83451 0.00094 0.00000 0.05208 0.05169 -0.78282 D26 0.63254 0.00094 0.00000 0.01835 0.01812 0.65066 D27 0.06537 0.00019 0.00000 0.01371 0.01365 0.07902 D28 2.10350 0.00105 0.00000 0.05059 0.05017 2.15367 D29 -2.71264 0.00105 0.00000 0.01685 0.01659 -2.69605 D30 -0.03874 0.00013 0.00000 0.00871 0.00880 -0.02994 D31 3.12235 -0.00003 0.00000 0.00810 0.00811 3.13047 D32 -2.97896 0.00011 0.00000 0.00897 0.00914 -2.96982 D33 0.18213 -0.00005 0.00000 0.00836 0.00845 0.19058 D34 0.90854 -0.00036 0.00000 -0.02899 -0.02921 0.87933 D35 2.70302 0.00026 0.00000 -0.02467 -0.02488 2.67814 D36 -0.99430 -0.00029 0.00000 -0.02613 -0.02638 -1.02068 D37 3.09388 -0.00054 0.00000 -0.02626 -0.02620 3.06768 D38 -1.39483 0.00008 0.00000 -0.02194 -0.02186 -1.41669 D39 1.19103 -0.00046 0.00000 -0.02340 -0.02336 1.16767 D40 -1.23360 -0.00085 0.00000 -0.05158 -0.05177 -1.28537 D41 0.56087 -0.00023 0.00000 -0.04725 -0.04743 0.51344 D42 -3.13645 -0.00077 0.00000 -0.04871 -0.04893 3.09781 D43 -0.02907 0.00014 0.00000 0.00186 0.00184 -0.02722 D44 3.11870 0.00019 0.00000 0.00159 0.00154 3.12023 D45 3.13244 0.00000 0.00000 0.00204 0.00209 3.13454 D46 -0.00298 0.00005 0.00000 0.00176 0.00179 -0.00119 D47 0.03649 -0.00026 0.00000 -0.00535 -0.00535 0.03114 D48 -3.11393 -0.00019 0.00000 -0.00416 -0.00421 -3.11814 D49 -3.12551 -0.00010 0.00000 -0.00463 -0.00455 -3.13006 D50 0.00725 -0.00003 0.00000 -0.00344 -0.00341 0.00384 D51 -0.00216 0.00013 0.00000 0.00004 -0.00004 -0.00219 D52 3.13352 0.00009 0.00000 0.00027 0.00023 3.13375 D53 -3.13528 0.00006 0.00000 -0.00107 -0.00110 -3.13638 D54 0.00039 0.00002 0.00000 -0.00083 -0.00083 -0.00043 Item Value Threshold Converged? Maximum Force 0.011862 0.000450 NO RMS Force 0.001919 0.000300 NO Maximum Displacement 0.184835 0.001800 NO RMS Displacement 0.039482 0.001200 NO Predicted change in Energy=-7.913833D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.325523 -1.338129 -0.797875 2 6 0 -0.847848 -0.694067 -0.487316 3 6 0 -0.872723 0.763552 -0.411355 4 6 0 0.281051 1.476650 -0.640815 5 1 0 -1.971570 -2.512500 -0.055893 6 1 0 1.044752 -0.945323 -1.512361 7 6 0 -2.008126 -1.424741 0.000767 8 6 0 -2.057543 1.397083 0.150051 9 1 0 0.371226 2.515368 -0.345085 10 6 0 -3.123898 0.665707 0.559475 11 6 0 -3.098156 -0.778552 0.484303 12 1 0 -2.058309 2.485212 0.210586 13 1 0 -4.020211 1.138222 0.959900 14 1 0 -3.976157 -1.321796 0.832225 15 16 0 1.542014 -0.014229 0.723895 16 1 0 0.457317 -2.401017 -0.633406 17 1 0 1.024712 1.203847 -1.385099 18 8 0 2.898501 0.002092 0.283321 19 8 0 1.055701 -0.093196 2.060764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374068 0.000000 3 C 2.449950 1.459809 0.000000 4 C 2.819508 2.451528 1.375629 0.000000 5 H 2.684459 2.180728 3.473663 4.618414 0.000000 6 H 1.087234 2.166975 2.794491 2.684917 3.698045 7 C 2.468045 1.455457 2.499523 3.751004 1.089846 8 C 3.749527 2.498501 1.456137 2.469985 3.915947 9 H 3.880278 3.436110 2.149572 1.083755 5.554438 10 C 4.213819 2.850468 2.453543 3.700271 3.436210 11 C 3.698470 2.452563 2.851814 4.215551 2.137190 12 H 4.617097 3.472766 2.180949 2.686018 5.005563 13 H 5.301650 3.938986 3.453607 4.601922 4.307730 14 H 4.600211 3.452760 3.940364 5.303298 2.494974 15 S 2.355493 2.764173 2.779333 2.382263 4.381176 16 H 1.083582 2.153712 3.439885 3.881678 2.499088 17 H 2.700989 2.813285 2.177682 1.086927 4.955373 18 O 3.096029 3.887628 3.909543 3.143150 5.491432 19 O 3.202317 3.236859 3.250263 3.219165 4.415613 6 7 8 9 10 6 H 0.000000 7 C 3.440852 0.000000 8 C 4.227850 2.826202 0.000000 9 H 3.713833 4.615777 2.719309 0.000000 10 C 4.926009 2.434560 1.356337 4.056522 0.000000 11 C 4.601974 1.356294 2.434746 4.855349 1.446444 12 H 4.936203 3.915901 1.089812 2.492453 2.137242 13 H 6.008917 3.396646 2.138908 4.783748 1.089489 14 H 5.554128 2.138940 3.396872 5.916894 2.179657 15 S 2.472862 3.887924 3.908696 2.985351 4.718059 16 H 1.799079 2.726481 4.622109 4.925585 4.863421 17 H 2.153028 4.245964 3.448815 1.796875 4.613234 18 O 2.749264 5.117683 5.150353 3.619195 6.065141 19 O 3.673344 3.924747 3.945129 3.614031 4.505425 11 12 13 14 15 11 C 0.000000 12 H 3.436329 0.000000 13 H 2.179542 2.494978 0.000000 14 H 1.089518 4.307886 2.463723 0.000000 15 S 4.708797 4.412824 5.685261 5.672008 0.000000 16 H 4.064856 5.560210 5.925630 4.792544 2.952218 17 H 4.941924 3.700423 5.563684 6.025287 2.489812 18 O 6.050595 5.544469 7.043943 7.022456 1.426334 19 O 4.495495 4.446167 5.337900 5.323379 1.424765 16 17 18 19 16 H 0.000000 17 H 3.725858 0.000000 18 O 3.546082 2.781892 0.000000 19 O 3.597590 3.682017 2.562087 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 0.496903 -1.380478 -1.017218 2 6 0 -0.652875 -0.716546 -0.663290 3 6 0 -0.667921 0.743113 -0.648704 4 6 0 0.472045 1.438660 -0.978927 5 1 0 -1.754295 -2.507958 -0.085977 6 1 0 1.172189 -1.022970 -1.790688 7 6 0 -1.783483 -1.418569 -0.074015 8 6 0 -1.813732 1.407307 -0.043477 9 1 0 0.583882 2.488489 -0.734228 10 6 0 -2.855437 0.700647 0.461631 11 6 0 -2.839431 -0.745636 0.447204 12 1 0 -1.806959 2.497013 -0.029862 13 1 0 -3.723757 1.195328 0.895564 14 1 0 -3.696263 -1.268122 0.871344 15 16 0 1.809340 -0.000286 0.368757 16 1 0 0.634840 -2.436160 -0.815581 17 1 0 1.167549 1.129757 -1.754983 18 8 0 3.136203 -0.011127 -0.154449 19 8 0 1.405917 -0.019096 1.735084 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0037269 0.7014180 0.6557052 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 337.7350563350 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999063 -0.042849 -0.003940 -0.004662 Ang= -4.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.411066874636E-02 A.U. after 17 cycles NFock= 16 Conv=0.65D-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 0.001293916 0.000688541 -0.001747779 2 6 -0.000342638 -0.000123480 0.000836120 3 6 0.002513708 0.000482658 0.001658127 4 6 -0.000533013 -0.000883715 -0.000992801 5 1 0.000014580 -0.000029388 0.000103267 6 1 0.000626218 -0.001052383 -0.000220141 7 6 -0.002023754 0.000101774 0.000158173 8 6 -0.001715547 -0.000190788 -0.000101089 9 1 -0.000188262 -0.000247759 0.000230153 10 6 0.001106382 0.001427489 -0.000203292 11 6 0.000909525 -0.001285145 -0.000518115 12 1 -0.000054860 0.000029472 0.000012684 13 1 0.000028189 0.000055030 0.000027339 14 1 0.000028626 -0.000039453 0.000008994 15 16 -0.000174846 0.000303224 0.000405076 16 1 -0.000439434 0.000344720 0.000525179 17 1 -0.000248123 0.000150513 0.000651322 18 8 -0.000578589 0.000278661 -0.000535293 19 8 -0.000222079 -0.000009969 -0.000297922 ------------------------------------------------------------------- Cartesian Forces: Max 0.002513708 RMS 0.000777967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001284309 RMS 0.000371258 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 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06470 0.00100 0.00525 0.00895 0.01119 Eigenvalues --- 0.01189 0.01240 0.01627 0.01819 0.01901 Eigenvalues --- 0.01961 0.02446 0.02694 0.02715 0.02854 Eigenvalues --- 0.03049 0.03118 0.03555 0.03703 0.04635 Eigenvalues --- 0.05070 0.05231 0.05863 0.07076 0.09946 Eigenvalues --- 0.10239 0.10879 0.10961 0.11158 0.11640 Eigenvalues --- 0.14880 0.15362 0.15992 0.23827 0.23857 Eigenvalues --- 0.24930 0.25708 0.26251 0.26403 0.27597 Eigenvalues --- 0.28091 0.30289 0.33811 0.41347 0.45175 Eigenvalues --- 0.47648 0.47963 0.51654 0.53728 0.57349 Eigenvalues --- 0.71472 Eigenvectors required to have negative eigenvalues: R3 R10 D29 D26 A31 1 -0.62223 -0.56641 0.21538 0.21389 0.17090 A18 D2 D1 D27 D41 1 0.15011 -0.14489 -0.14073 0.08752 0.08680 RFO step: Lambda0=2.607733353D-06 Lambda=-5.46515269D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06555680 RMS(Int)= 0.00331278 Iteration 2 RMS(Cart)= 0.00334733 RMS(Int)= 0.00054837 Iteration 3 RMS(Cart)= 0.00000516 RMS(Int)= 0.00054835 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59661 0.00103 0.00000 0.01400 0.01422 2.61084 R2 2.05457 0.00018 0.00000 -0.00254 -0.00254 2.05204 R3 4.45124 -0.00010 0.00000 -0.06202 -0.06209 4.38915 R4 2.04767 -0.00031 0.00000 0.00294 0.00294 2.05061 R5 2.75864 0.00042 0.00000 -0.01321 -0.01347 2.74517 R6 2.75041 0.00094 0.00000 0.00724 0.00724 2.75765 R7 2.59956 -0.00128 0.00000 -0.00215 -0.00257 2.59699 R8 2.75170 0.00059 0.00000 0.01204 0.01198 2.76369 R9 2.04800 -0.00019 0.00000 -0.00072 -0.00072 2.04728 R10 4.50182 -0.00090 0.00000 0.02563 0.02593 4.52775 R11 2.05399 -0.00065 0.00000 -0.00723 -0.00723 2.04677 R12 2.05951 0.00002 0.00000 0.00067 0.00067 2.06018 R13 2.56302 -0.00113 0.00000 -0.01312 -0.01306 2.54997 R14 2.56311 -0.00125 0.00000 -0.01423 -0.01423 2.54887 R15 2.05945 0.00003 0.00000 0.00056 0.00056 2.06001 R16 2.73338 0.00092 0.00000 0.00821 0.00828 2.74166 R17 2.05884 0.00001 0.00000 0.00039 0.00039 2.05922 R18 2.05889 0.00000 0.00000 0.00017 0.00017 2.05906 R19 2.69538 -0.00038 0.00000 0.00300 0.00300 2.69838 R20 2.69241 -0.00020 0.00000 -0.00310 -0.00310 2.68932 A1 2.14609 0.00061 0.00000 0.04605 0.04492 2.19101 A2 1.60235 -0.00064 0.00000 0.02069 0.02037 1.62273 A3 2.12861 -0.00025 0.00000 -0.04181 -0.04205 2.08656 A4 1.45036 0.00045 0.00000 0.05275 0.05110 1.50146 A5 1.95376 -0.00029 0.00000 -0.01292 -0.01204 1.94172 A6 1.97191 0.00022 0.00000 -0.03367 -0.03400 1.93791 A7 2.08787 -0.00037 0.00000 -0.00107 -0.00123 2.08664 A8 2.11909 0.00056 0.00000 -0.00021 0.00018 2.11928 A9 2.06036 -0.00016 0.00000 0.00117 0.00098 2.06133 A10 2.08821 0.00048 0.00000 0.02490 0.02408 2.11228 A11 2.05822 -0.00011 0.00000 -0.00224 -0.00218 2.05603 A12 2.11908 -0.00030 0.00000 -0.01584 -0.01575 2.10333 A13 2.11894 -0.00020 0.00000 -0.00869 -0.00874 2.11021 A14 1.59478 -0.00026 0.00000 -0.00324 -0.00359 1.59119 A15 2.16272 0.00026 0.00000 0.01396 0.01242 2.17515 A16 1.98172 0.00004 0.00000 0.03617 0.03595 2.01767 A17 1.95032 0.00004 0.00000 0.00955 0.01008 1.96041 A18 1.44350 0.00003 0.00000 -0.07359 -0.07234 1.37116 A19 2.04529 0.00008 0.00000 -0.00243 -0.00239 2.04290 A20 2.11889 -0.00009 0.00000 0.00055 0.00047 2.11936 A21 2.11884 0.00001 0.00000 0.00189 0.00192 2.12076 A22 2.11939 0.00001 0.00000 0.00119 0.00101 2.12040 A23 2.04473 0.00005 0.00000 -0.00226 -0.00218 2.04256 A24 2.11891 -0.00006 0.00000 0.00105 0.00114 2.12005 A25 2.10451 0.00021 0.00000 0.00001 -0.00006 2.10445 A26 2.12220 -0.00016 0.00000 0.00207 0.00210 2.12429 A27 2.05645 -0.00004 0.00000 -0.00206 -0.00203 2.05443 A28 2.10430 0.00014 0.00000 -0.00051 -0.00051 2.10379 A29 2.12228 -0.00012 0.00000 0.00230 0.00229 2.12457 A30 2.05660 -0.00003 0.00000 -0.00178 -0.00178 2.05482 A31 1.27477 0.00032 0.00000 0.01878 0.01797 1.29274 A32 1.87343 -0.00036 0.00000 -0.02725 -0.02704 1.84639 A33 1.98097 -0.00005 0.00000 0.01599 0.01326 1.99422 A34 1.89577 -0.00025 0.00000 -0.09815 -0.09810 1.79767 A35 1.97310 -0.00031 0.00000 0.10223 0.10216 2.07526 A36 2.23328 0.00052 0.00000 -0.00449 -0.00328 2.23001 D1 -0.64176 -0.00006 0.00000 -0.09259 -0.09328 -0.73504 D2 2.69404 -0.00020 0.00000 -0.09207 -0.09296 2.60108 D3 0.80593 0.00003 0.00000 -0.01847 -0.01832 0.78761 D4 -2.14145 -0.00011 0.00000 -0.01794 -0.01800 -2.15946 D5 2.87752 -0.00025 0.00000 -0.06085 -0.06060 2.81692 D6 -0.06986 -0.00039 0.00000 -0.06033 -0.06028 -0.13015 D7 -0.88335 -0.00015 0.00000 0.02857 0.02817 -0.85518 D8 -2.71145 -0.00003 0.00000 0.12300 0.12238 -2.58906 D9 1.00659 -0.00037 0.00000 0.14539 0.14544 1.15203 D10 1.26324 0.00053 0.00000 0.07028 0.07084 1.33408 D11 -0.56485 0.00064 0.00000 0.16471 0.16505 -0.39980 D12 -3.13000 0.00031 0.00000 0.18709 0.18811 -2.94190 D13 -3.08353 0.00041 0.00000 0.07665 0.07626 -3.00727 D14 1.37156 0.00052 0.00000 0.17108 0.17047 1.54203 D15 -1.19359 0.00018 0.00000 0.19346 0.19353 -1.00006 D16 -0.00912 0.00000 0.00000 0.00316 0.00305 -0.00607 D17 -2.95269 -0.00032 0.00000 -0.03268 -0.03316 -2.98585 D18 2.94475 0.00021 0.00000 0.00250 0.00266 2.94741 D19 0.00118 -0.00011 0.00000 -0.03333 -0.03355 -0.03237 D20 -0.18364 0.00014 0.00000 0.02163 0.02191 -0.16172 D21 2.97731 0.00007 0.00000 0.02119 0.02166 2.99897 D22 -3.13398 0.00003 0.00000 0.02239 0.02246 -3.11151 D23 0.02697 -0.00005 0.00000 0.02194 0.02221 0.04918 D24 -2.85747 -0.00002 0.00000 -0.00428 -0.00436 -2.86183 D25 -0.78282 -0.00023 0.00000 0.03463 0.03394 -0.74888 D26 0.65066 -0.00039 0.00000 -0.05733 -0.05770 0.59296 D27 0.07902 0.00033 0.00000 0.03464 0.03457 0.11358 D28 2.15367 0.00013 0.00000 0.07355 0.07286 2.22653 D29 -2.69605 -0.00003 0.00000 -0.01842 -0.01877 -2.71481 D30 -0.02994 0.00022 0.00000 0.02742 0.02754 -0.00240 D31 3.13047 0.00015 0.00000 0.02875 0.02867 -3.12405 D32 -2.96982 -0.00020 0.00000 -0.01397 -0.01323 -2.98304 D33 0.19058 -0.00027 0.00000 -0.01264 -0.01209 0.17849 D34 0.87933 0.00038 0.00000 -0.03406 -0.03322 0.84611 D35 2.67814 0.00014 0.00000 -0.03529 -0.03477 2.64337 D36 -1.02068 0.00027 0.00000 -0.04007 -0.04084 -1.06152 D37 3.06768 0.00002 0.00000 -0.03351 -0.03272 3.03497 D38 -1.41669 -0.00022 0.00000 -0.03475 -0.03426 -1.45096 D39 1.16767 -0.00008 0.00000 -0.03952 -0.04034 1.12734 D40 -1.28537 0.00008 0.00000 -0.05283 -0.05282 -1.33819 D41 0.51344 -0.00016 0.00000 -0.05407 -0.05437 0.45907 D42 3.09781 -0.00002 0.00000 -0.05884 -0.06044 3.03737 D43 -0.02722 0.00009 0.00000 -0.00274 -0.00273 -0.02996 D44 3.12023 0.00007 0.00000 -0.00334 -0.00341 3.11682 D45 3.13454 0.00001 0.00000 -0.00316 -0.00295 3.13158 D46 -0.00119 -0.00001 0.00000 -0.00376 -0.00363 -0.00483 D47 0.03114 -0.00018 0.00000 -0.00839 -0.00829 0.02285 D48 -3.11814 -0.00010 0.00000 -0.00506 -0.00510 -3.12324 D49 -3.13006 -0.00010 0.00000 -0.00981 -0.00951 -3.13957 D50 0.00384 -0.00003 0.00000 -0.00648 -0.00632 -0.00248 D51 -0.00219 0.00002 0.00000 -0.00448 -0.00460 -0.00680 D52 3.13375 0.00004 0.00000 -0.00389 -0.00394 3.12982 D53 -3.13638 -0.00005 0.00000 -0.00771 -0.00769 3.13912 D54 -0.00043 -0.00003 0.00000 -0.00712 -0.00702 -0.00745 Item Value Threshold Converged? Maximum Force 0.001284 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.341919 0.001800 NO RMS Displacement 0.065412 0.001200 NO Predicted change in Energy=-3.459940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332937 -1.335562 -0.768943 2 6 0 -0.847917 -0.686153 -0.464546 3 6 0 -0.867932 0.764157 -0.384010 4 6 0 0.271808 1.501298 -0.599034 5 1 0 -1.972406 -2.505834 -0.029453 6 1 0 1.047577 -1.024406 -1.525004 7 6 0 -2.017350 -1.417357 0.012195 8 6 0 -2.078320 1.402006 0.132667 9 1 0 0.328991 2.539271 -0.294013 10 6 0 -3.146463 0.675785 0.521192 11 6 0 -3.114110 -0.773519 0.463227 12 1 0 -2.086089 2.491380 0.171878 13 1 0 -4.056329 1.147925 0.890865 14 1 0 -3.998480 -1.314259 0.798983 15 16 0 1.569622 -0.033989 0.704543 16 1 0 0.438051 -2.390823 -0.538951 17 1 0 1.054713 1.234245 -1.298215 18 8 0 2.871314 0.075464 0.127848 19 8 0 1.236637 -0.225444 2.074854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381595 0.000000 3 C 2.449302 1.452682 0.000000 4 C 2.842601 2.461059 1.374270 0.000000 5 H 2.689049 2.182892 3.469641 4.627961 0.000000 6 H 1.085890 2.198155 2.858321 2.799718 3.681250 7 C 2.478046 1.459286 2.497427 3.759307 1.090200 8 C 3.757837 2.496190 1.462479 2.463401 3.912635 9 H 3.903832 3.437667 2.142838 1.083372 5.551531 10 C 4.220922 2.847783 2.453345 3.690657 3.435741 11 C 3.703547 2.450311 2.850890 4.215166 2.132401 12 H 4.624102 3.469125 2.185457 2.671001 5.002560 13 H 5.309268 3.936355 3.455208 4.591017 4.305772 14 H 4.606519 3.452111 3.939494 5.302563 2.492214 15 S 2.322637 2.763436 2.786333 2.395984 4.381179 16 H 1.085136 2.136620 3.418112 3.896133 2.466398 17 H 2.721213 2.828945 2.180210 1.083103 4.976082 18 O 3.039504 3.842352 3.836437 3.052669 5.490853 19 O 3.183743 3.317554 3.384454 3.325990 4.463882 6 7 8 9 10 6 H 0.000000 7 C 3.451256 0.000000 8 C 4.290289 2.822594 0.000000 9 H 3.838164 4.610204 2.696400 0.000000 10 C 4.966643 2.432122 1.348806 4.026899 0.000000 11 C 4.619052 1.349385 2.432085 4.837657 1.450823 12 H 5.005999 3.912602 1.090108 2.460073 2.131385 13 H 6.050232 3.392664 2.133528 4.750874 1.089693 14 H 5.563059 2.134137 3.392504 5.896722 2.182516 15 S 2.494862 3.906330 3.961893 3.026210 4.772719 16 H 1.791903 2.698220 4.600950 4.937378 4.834948 17 H 2.270020 4.264474 3.448400 1.799496 4.612157 18 O 2.695858 5.112819 5.124315 3.565349 6.060424 19 O 3.692297 4.032821 4.172483 3.752199 4.736839 11 12 13 14 15 11 C 0.000000 12 H 3.435299 0.000000 13 H 2.182338 2.490715 0.000000 14 H 1.089607 4.305043 2.464577 0.000000 15 S 4.747892 4.474980 5.751779 5.714172 0.000000 16 H 4.029625 5.541883 5.896318 4.757296 2.895064 17 H 4.951048 3.688658 5.560779 6.035550 2.425818 18 O 6.054630 5.514928 7.051567 7.041010 1.427922 19 O 4.671908 4.694993 5.594950 5.497255 1.423125 16 17 18 19 16 H 0.000000 17 H 3.754713 0.000000 18 O 3.528166 2.583886 0.000000 19 O 3.486915 3.679861 2.559989 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 0.502497 -1.298903 -1.067712 2 6 0 -0.659313 -0.661901 -0.676266 3 6 0 -0.677804 0.785840 -0.557994 4 6 0 0.445138 1.532538 -0.822690 5 1 0 -1.751211 -2.496257 -0.220287 6 1 0 1.169416 -0.966102 -1.857409 7 6 0 -1.796092 -1.409351 -0.148472 8 6 0 -1.856240 1.405840 0.046767 9 1 0 0.518230 2.562734 -0.495507 10 6 0 -2.897256 0.665978 0.480546 11 6 0 -2.865089 -0.781277 0.384077 12 1 0 -1.864164 2.493848 0.113929 13 1 0 -3.784218 1.125173 0.916287 14 1 0 -3.726290 -1.333685 0.758804 15 16 0 1.822930 -0.029995 0.360915 16 1 0 0.623777 -2.359194 -0.871261 17 1 0 1.184980 1.286151 -1.574380 18 8 0 3.087134 0.098926 -0.290335 19 8 0 1.573810 -0.257092 1.743540 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0119728 0.6920643 0.6437027 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 337.1336281188 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999159 -0.040425 -0.006349 -0.002630 Ang= -4.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.485563919580E-02 A.U. after 18 cycles NFock= 17 Conv=0.28D-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 -0.003049815 -0.001013600 0.003527561 2 6 0.004093037 -0.002295729 -0.000671985 3 6 -0.003533861 0.004918066 -0.000553645 4 6 0.000201261 -0.003671760 0.002724637 5 1 0.000117486 -0.000079905 -0.000160046 6 1 -0.000976467 0.002482986 0.001063867 7 6 0.007156495 -0.002544105 -0.002673288 8 6 0.006358972 0.002621313 -0.002194747 9 1 0.000569083 0.000176317 -0.000238200 10 6 -0.005263447 -0.004730496 0.001840579 11 6 -0.005203624 0.004359790 0.002395690 12 1 0.000268138 0.000075996 0.000075850 13 1 -0.000201147 -0.000161320 0.000010345 14 1 -0.000199382 0.000110153 0.000027262 15 16 0.000732257 -0.000386726 -0.002057136 16 1 0.000564979 -0.001023780 -0.000987929 17 1 -0.000261942 0.001279549 -0.002789000 18 8 0.000276735 -0.000431810 0.000443864 19 8 -0.001648757 0.000315061 0.000216319 ------------------------------------------------------------------- Cartesian Forces: Max 0.007156495 RMS 0.002493532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006633334 RMS 0.001192230 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 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05945 0.00454 0.00569 0.00831 0.01112 Eigenvalues --- 0.01196 0.01233 0.01609 0.01814 0.01858 Eigenvalues --- 0.02143 0.02491 0.02686 0.02714 0.03041 Eigenvalues --- 0.03119 0.03519 0.03559 0.03692 0.04532 Eigenvalues --- 0.04913 0.05199 0.05833 0.06731 0.10175 Eigenvalues --- 0.10299 0.10894 0.10967 0.11107 0.11685 Eigenvalues --- 0.14904 0.15369 0.16073 0.23835 0.23861 Eigenvalues --- 0.24945 0.25714 0.26267 0.26408 0.27614 Eigenvalues --- 0.28092 0.31044 0.33996 0.41442 0.45177 Eigenvalues --- 0.47955 0.48125 0.51670 0.53756 0.57465 Eigenvalues --- 0.72106 Eigenvectors required to have negative eigenvalues: R3 R10 D26 D29 A31 1 -0.60985 -0.57938 0.19835 0.19144 0.17502 D2 D1 A18 D41 A4 1 -0.17187 -0.17058 0.12224 0.11438 0.10195 RFO step: Lambda0=5.615230383D-05 Lambda=-1.48972643D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04646629 RMS(Int)= 0.00159976 Iteration 2 RMS(Cart)= 0.00165004 RMS(Int)= 0.00030822 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00030822 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61084 -0.00377 0.00000 -0.01130 -0.01125 2.59958 R2 2.05204 -0.00067 0.00000 -0.00078 -0.00078 2.05126 R3 4.38915 -0.00168 0.00000 0.05326 0.05326 4.44241 R4 2.05061 0.00084 0.00000 -0.00076 -0.00076 2.04985 R5 2.74517 0.00224 0.00000 0.01212 0.01191 2.75708 R6 2.75765 -0.00175 0.00000 -0.00429 -0.00431 2.75334 R7 2.59699 -0.00068 0.00000 -0.00444 -0.00463 2.59237 R8 2.76369 -0.00138 0.00000 -0.00868 -0.00873 2.75496 R9 2.04728 0.00013 0.00000 0.00128 0.00128 2.04856 R10 4.52775 -0.00010 0.00000 -0.00769 -0.00753 4.52022 R11 2.04677 0.00130 0.00000 0.00500 0.00500 2.05176 R12 2.06018 0.00009 0.00000 -0.00041 -0.00041 2.05977 R13 2.54997 0.00663 0.00000 0.01140 0.01145 2.56142 R14 2.54887 0.00663 0.00000 0.01169 0.01172 2.56059 R15 2.06001 0.00008 0.00000 -0.00036 -0.00036 2.05965 R16 2.74166 -0.00154 0.00000 -0.00550 -0.00543 2.73623 R17 2.05922 0.00010 0.00000 -0.00031 -0.00031 2.05891 R18 2.05906 0.00012 0.00000 -0.00019 -0.00019 2.05887 R19 2.69838 0.00004 0.00000 -0.00369 -0.00369 2.69469 R20 2.68932 0.00055 0.00000 0.00126 0.00126 2.69058 A1 2.19101 -0.00105 0.00000 -0.02309 -0.02390 2.16710 A2 1.62273 -0.00017 0.00000 -0.01650 -0.01659 1.60613 A3 2.08656 0.00054 0.00000 0.02228 0.02226 2.10882 A4 1.50146 -0.00086 0.00000 -0.03819 -0.03887 1.46259 A5 1.94172 0.00061 0.00000 0.01187 0.01216 1.95388 A6 1.93791 0.00055 0.00000 0.02093 0.02089 1.95880 A7 2.08664 0.00179 0.00000 0.00728 0.00700 2.09364 A8 2.11928 -0.00212 0.00000 -0.00527 -0.00490 2.11437 A9 2.06133 0.00030 0.00000 -0.00236 -0.00244 2.05890 A10 2.11228 -0.00173 0.00000 -0.02104 -0.02149 2.09079 A11 2.05603 0.00069 0.00000 0.00308 0.00314 2.05917 A12 2.10333 0.00100 0.00000 0.01548 0.01573 2.11907 A13 2.11021 -0.00008 0.00000 0.00419 0.00417 2.11438 A14 1.59119 -0.00008 0.00000 0.00095 0.00054 1.59173 A15 2.17515 0.00035 0.00000 0.00133 0.00053 2.17568 A16 2.01767 -0.00014 0.00000 -0.02555 -0.02559 1.99208 A17 1.96041 -0.00062 0.00000 -0.01470 -0.01440 1.94600 A18 1.37116 0.00156 0.00000 0.05603 0.05648 1.42764 A19 2.04290 -0.00021 0.00000 0.00117 0.00122 2.04412 A20 2.11936 0.00008 0.00000 0.00048 0.00038 2.11975 A21 2.12076 0.00013 0.00000 -0.00163 -0.00158 2.11918 A22 2.12040 -0.00014 0.00000 -0.00078 -0.00092 2.11948 A23 2.04256 -0.00016 0.00000 0.00111 0.00118 2.04373 A24 2.12005 0.00030 0.00000 -0.00032 -0.00025 2.11980 A25 2.10445 -0.00056 0.00000 -0.00023 -0.00026 2.10419 A26 2.12429 0.00052 0.00000 -0.00110 -0.00108 2.12321 A27 2.05443 0.00004 0.00000 0.00133 0.00135 2.05577 A28 2.10379 -0.00036 0.00000 0.00054 0.00055 2.10434 A29 2.12457 0.00038 0.00000 -0.00156 -0.00156 2.12300 A30 2.05482 -0.00002 0.00000 0.00102 0.00102 2.05583 A31 1.29274 0.00035 0.00000 -0.01487 -0.01539 1.27735 A32 1.84639 0.00005 0.00000 0.02441 0.02453 1.87092 A33 1.99422 -0.00043 0.00000 -0.01929 -0.02089 1.97333 A34 1.79767 0.00033 0.00000 0.05811 0.05817 1.85584 A35 2.07526 -0.00074 0.00000 -0.06850 -0.06891 2.00635 A36 2.23001 0.00042 0.00000 0.01199 0.01265 2.24265 D1 -0.73504 0.00085 0.00000 0.06610 0.06580 -0.66924 D2 2.60108 0.00095 0.00000 0.06843 0.06805 2.66913 D3 0.78761 -0.00034 0.00000 0.00700 0.00714 0.79475 D4 -2.15946 -0.00024 0.00000 0.00934 0.00939 -2.15007 D5 2.81692 0.00038 0.00000 0.02875 0.02882 2.84574 D6 -0.13015 0.00049 0.00000 0.03109 0.03107 -0.09908 D7 -0.85518 0.00040 0.00000 -0.01672 -0.01701 -0.87219 D8 -2.58906 -0.00002 0.00000 -0.06924 -0.06958 -2.65864 D9 1.15203 -0.00025 0.00000 -0.09560 -0.09544 1.05659 D10 1.33408 -0.00066 0.00000 -0.03962 -0.03939 1.29469 D11 -0.39980 -0.00108 0.00000 -0.09214 -0.09196 -0.49176 D12 -2.94190 -0.00131 0.00000 -0.11850 -0.11782 -3.05971 D13 -3.00727 -0.00029 0.00000 -0.04003 -0.04026 -3.04753 D14 1.54203 -0.00071 0.00000 -0.09255 -0.09282 1.44921 D15 -1.00006 -0.00094 0.00000 -0.11891 -0.11868 -1.11875 D16 -0.00607 0.00060 0.00000 0.01270 0.01264 0.00656 D17 -2.98585 0.00079 0.00000 0.02845 0.02823 -2.95763 D18 2.94741 0.00023 0.00000 0.01007 0.01014 2.95755 D19 -0.03237 0.00041 0.00000 0.02582 0.02573 -0.00664 D20 -0.16172 -0.00012 0.00000 -0.01955 -0.01942 -0.18115 D21 2.99897 -0.00018 0.00000 -0.02101 -0.02080 2.97816 D22 -3.11151 -0.00018 0.00000 -0.01829 -0.01824 -3.12976 D23 0.04918 -0.00025 0.00000 -0.01975 -0.01962 0.02955 D24 -2.86183 0.00018 0.00000 -0.00669 -0.00670 -2.86853 D25 -0.74888 -0.00008 0.00000 -0.03576 -0.03612 -0.78500 D26 0.59296 0.00172 0.00000 0.03326 0.03316 0.62612 D27 0.11358 -0.00005 0.00000 -0.02414 -0.02416 0.08942 D28 2.22653 -0.00030 0.00000 -0.05321 -0.05358 2.17295 D29 -2.71481 0.00149 0.00000 0.01582 0.01570 -2.69911 D30 -0.00240 -0.00037 0.00000 -0.01696 -0.01692 -0.01932 D31 -3.12405 -0.00032 0.00000 -0.01747 -0.01752 -3.14156 D32 -2.98304 0.00007 0.00000 0.00224 0.00256 -2.98048 D33 0.17849 0.00013 0.00000 0.00173 0.00197 0.18046 D34 0.84611 0.00033 0.00000 0.02981 0.03035 0.87646 D35 2.64337 0.00036 0.00000 0.03906 0.03934 2.68271 D36 -1.06152 0.00058 0.00000 0.05168 0.05118 -1.01034 D37 3.03497 0.00014 0.00000 0.02592 0.02645 3.06142 D38 -1.45096 0.00017 0.00000 0.03517 0.03544 -1.41552 D39 1.12734 0.00038 0.00000 0.04780 0.04728 1.17462 D40 -1.33819 0.00014 0.00000 0.03525 0.03534 -1.30285 D41 0.45907 0.00017 0.00000 0.04450 0.04432 0.50340 D42 3.03737 0.00038 0.00000 0.05712 0.05617 3.09354 D43 -0.02996 -0.00001 0.00000 0.00320 0.00321 -0.02674 D44 3.11682 0.00003 0.00000 0.00308 0.00305 3.11987 D45 3.13158 -0.00007 0.00000 0.00164 0.00174 3.13333 D46 -0.00483 -0.00004 0.00000 0.00152 0.00158 -0.00324 D47 0.02285 0.00010 0.00000 0.00050 0.00054 0.02339 D48 -3.12324 0.00012 0.00000 0.00114 0.00112 -3.12212 D49 -3.13957 0.00004 0.00000 0.00105 0.00117 -3.13840 D50 -0.00248 0.00006 0.00000 0.00169 0.00176 -0.00072 D51 -0.00680 0.00008 0.00000 0.00671 0.00666 -0.00014 D52 3.12982 0.00005 0.00000 0.00681 0.00681 3.13662 D53 3.13912 0.00006 0.00000 0.00610 0.00610 -3.13796 D54 -0.00745 0.00003 0.00000 0.00621 0.00625 -0.00120 Item Value Threshold Converged? Maximum Force 0.006633 0.000450 NO RMS Force 0.001192 0.000300 NO Maximum Displacement 0.259175 0.001800 NO RMS Displacement 0.046721 0.001200 NO Predicted change in Energy=-8.062052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.327453 -1.340655 -0.788565 2 6 0 -0.845407 -0.689793 -0.483340 3 6 0 -0.870163 0.766638 -0.400656 4 6 0 0.276370 1.482285 -0.635617 5 1 0 -1.972257 -2.509140 -0.060275 6 1 0 1.054329 -0.980907 -1.510018 7 6 0 -2.010093 -1.421347 -0.002510 8 6 0 -2.062005 1.400331 0.150073 9 1 0 0.357796 2.522799 -0.342593 10 6 0 -3.128546 0.668867 0.554416 11 6 0 -3.102051 -0.776734 0.476374 12 1 0 -2.065083 2.488853 0.205114 13 1 0 -4.027954 1.139785 0.949854 14 1 0 -3.982378 -1.320112 0.818108 15 16 0 1.551434 -0.018849 0.721755 16 1 0 0.442014 -2.401256 -0.591969 17 1 0 1.031911 1.214899 -1.368084 18 8 0 2.891398 0.042910 0.237953 19 8 0 1.099488 -0.144390 2.066065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375640 0.000000 3 C 2.454678 1.458986 0.000000 4 C 2.827542 2.449386 1.371822 0.000000 5 H 2.680379 2.181467 3.472923 4.617230 0.000000 6 H 1.085478 2.178947 2.826352 2.727107 3.687476 7 C 2.467492 1.457005 2.499048 3.749642 1.089982 8 C 3.755470 2.499988 1.457860 2.468202 3.916154 9 H 3.889227 3.433402 2.143678 1.084049 5.552410 10 C 4.217310 2.852300 2.453979 3.697469 3.437234 11 C 3.698591 2.453783 2.851754 4.213480 2.136739 12 H 4.623501 3.473524 2.181929 2.683730 5.005895 13 H 5.305116 3.940813 3.454672 4.599807 4.308237 14 H 4.599616 3.454224 3.940279 5.301291 2.495181 15 S 2.350823 2.765369 2.782253 2.391998 4.385147 16 H 1.084734 2.144379 3.434234 3.887317 2.474479 17 H 2.713478 2.816904 2.180537 1.085747 4.960228 18 O 3.088981 3.875671 3.883419 3.110192 5.500640 19 O 3.189984 3.252622 3.285455 3.259246 4.421423 6 7 8 9 10 6 H 0.000000 7 C 3.443436 0.000000 8 C 4.258842 2.826277 0.000000 9 H 3.758190 4.612900 2.712581 0.000000 10 C 4.947735 2.435180 1.355006 4.049231 0.000000 11 C 4.611175 1.355444 2.434703 4.850584 1.447949 12 H 4.971081 3.916095 1.089917 2.484246 2.136660 13 H 6.031410 3.396786 2.138338 4.776814 1.089527 14 H 5.559106 2.138591 3.396309 5.912048 2.180506 15 S 2.480621 3.895643 3.924007 3.002929 4.733198 16 H 1.798648 2.705645 4.612245 4.931085 4.846520 17 H 2.200503 4.250692 3.451305 1.793506 4.615578 18 O 2.734670 5.121180 5.136780 3.592495 6.060667 19 O 3.672897 3.947039 4.006523 3.669556 4.563194 11 12 13 14 15 11 C 0.000000 12 H 3.436996 0.000000 13 H 2.180487 2.495493 0.000000 14 H 1.089504 4.308132 2.463845 0.000000 15 S 4.721177 4.431104 5.702984 5.685565 0.000000 16 H 4.042379 5.552841 5.907352 4.767855 2.938119 17 H 4.945530 3.699903 5.566032 6.028999 2.481828 18 O 6.053931 5.527243 7.041830 7.031586 1.425967 19 O 4.536508 4.517922 5.402379 5.363309 1.423792 16 17 18 19 16 H 0.000000 17 H 3.745252 0.000000 18 O 3.558398 2.722242 0.000000 19 O 3.548360 3.693998 2.566713 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 0.496824 -1.358174 -1.036543 2 6 0 -0.653169 -0.696304 -0.673462 3 6 0 -0.668133 0.761556 -0.618139 4 6 0 0.464281 1.467407 -0.936426 5 1 0 -1.758059 -2.502061 -0.146905 6 1 0 1.179597 -1.015764 -1.807801 7 6 0 -1.788788 -1.413192 -0.108392 8 6 0 -1.822184 1.411124 -0.008563 9 1 0 0.566760 2.513058 -0.669454 10 6 0 -2.864496 0.692403 0.474207 11 6 0 -2.847479 -0.754547 0.423198 12 1 0 -1.818384 2.500515 0.025104 13 1 0 -3.736637 1.174909 0.914238 14 1 0 -3.707126 -1.287265 0.828461 15 16 0 1.814741 -0.012646 0.370232 16 1 0 0.619707 -2.415243 -0.826416 17 1 0 1.172966 1.182467 -1.708061 18 8 0 3.122963 0.033747 -0.195263 19 8 0 1.445059 -0.109985 1.741744 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0026209 0.6989321 0.6527032 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 337.5369983277 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999645 0.026094 0.004822 0.002349 Ang= 3.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.406081957686E-02 A.U. after 17 cycles NFock= 16 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 -0.000972103 -0.000231037 0.000068311 2 6 0.000683624 -0.001168700 0.000807519 3 6 -0.000121770 -0.000389498 -0.000252377 4 6 0.000886856 0.001410691 -0.000363756 5 1 -0.000082087 0.000017469 0.000023028 6 1 0.000202486 0.000314203 0.000068094 7 6 -0.000873022 0.000121425 0.000199408 8 6 -0.000411639 -0.000019231 -0.000012673 9 1 0.000165910 0.000011749 0.000264341 10 6 0.000307883 0.000234306 -0.000213815 11 6 0.000537079 -0.000359903 -0.000148038 12 1 0.000014157 -0.000034961 0.000129792 13 1 0.000028530 0.000018257 -0.000013013 14 1 0.000035432 -0.000018045 -0.000011834 15 16 0.000144850 0.000299524 -0.000031897 16 1 0.000132522 0.000003913 -0.000537146 17 1 -0.000320165 -0.000341605 0.000121640 18 8 -0.000089715 -0.000096034 -0.000010672 19 8 -0.000268828 0.000227478 -0.000086913 ------------------------------------------------------------------- Cartesian Forces: Max 0.001410691 RMS 0.000404383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000809192 RMS 0.000210238 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 15 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 --- -0.05919 0.00415 0.00595 0.00816 0.01116 Eigenvalues --- 0.01192 0.01229 0.01583 0.01821 0.01973 Eigenvalues --- 0.02123 0.02488 0.02677 0.02715 0.03037 Eigenvalues --- 0.03155 0.03554 0.03661 0.03695 0.04543 Eigenvalues --- 0.04835 0.05228 0.05810 0.06710 0.10184 Eigenvalues --- 0.10353 0.10889 0.10966 0.11135 0.11701 Eigenvalues --- 0.14891 0.15366 0.16052 0.23847 0.23868 Eigenvalues --- 0.24938 0.25719 0.26270 0.26406 0.27617 Eigenvalues --- 0.28092 0.31221 0.34021 0.41421 0.45175 Eigenvalues --- 0.47956 0.48351 0.51666 0.53761 0.57458 Eigenvalues --- 0.72218 Eigenvectors required to have negative eigenvalues: R3 R10 D26 D29 D1 1 -0.61669 -0.56940 0.20470 0.19503 -0.17708 D2 A31 A18 D41 A4 1 -0.17351 0.16959 0.12356 0.11198 0.10401 RFO step: Lambda0=1.024584149D-08 Lambda=-1.81097741D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02100689 RMS(Int)= 0.00028736 Iteration 2 RMS(Cart)= 0.00030251 RMS(Int)= 0.00006852 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59958 -0.00044 0.00000 -0.00542 -0.00539 2.59419 R2 2.05126 0.00019 0.00000 0.00167 0.00167 2.05292 R3 4.44241 0.00034 0.00000 0.03119 0.03113 4.47354 R4 2.04985 -0.00009 0.00000 -0.00283 -0.00283 2.04702 R5 2.75708 0.00078 0.00000 0.00197 0.00195 2.75904 R6 2.75334 0.00036 0.00000 0.00057 0.00058 2.75392 R7 2.59237 0.00081 0.00000 0.00673 0.00667 2.59904 R8 2.75496 0.00006 0.00000 -0.00033 -0.00033 2.75463 R9 2.04856 0.00010 0.00000 -0.00141 -0.00141 2.04715 R10 4.52022 -0.00034 0.00000 -0.04202 -0.04193 4.47829 R11 2.05176 -0.00022 0.00000 -0.00128 -0.00128 2.05048 R12 2.05977 -0.00002 0.00000 -0.00008 -0.00008 2.05969 R13 2.56142 -0.00065 0.00000 -0.00283 -0.00282 2.55860 R14 2.56059 -0.00038 0.00000 -0.00151 -0.00152 2.55907 R15 2.05965 -0.00003 0.00000 0.00014 0.00014 2.05978 R16 2.73623 0.00013 0.00000 0.00072 0.00071 2.73694 R17 2.05891 -0.00002 0.00000 0.00003 0.00003 2.05894 R18 2.05887 -0.00002 0.00000 0.00010 0.00010 2.05897 R19 2.69469 -0.00008 0.00000 -0.00168 -0.00168 2.69301 R20 2.69058 -0.00002 0.00000 0.00008 0.00008 2.69065 A1 2.16710 0.00009 0.00000 -0.00721 -0.00746 2.15965 A2 1.60613 -0.00019 0.00000 -0.01625 -0.01629 1.58985 A3 2.10882 -0.00002 0.00000 0.01368 0.01366 2.12248 A4 1.46259 -0.00016 0.00000 -0.01702 -0.01721 1.44538 A5 1.95388 -0.00005 0.00000 -0.00268 -0.00251 1.95137 A6 1.95880 0.00034 0.00000 0.02085 0.02095 1.97974 A7 2.09364 -0.00013 0.00000 -0.00745 -0.00750 2.08614 A8 2.11437 0.00026 0.00000 0.00883 0.00882 2.12319 A9 2.05890 -0.00011 0.00000 0.00134 0.00128 2.06018 A10 2.09079 0.00035 0.00000 0.00404 0.00396 2.09475 A11 2.05917 -0.00017 0.00000 -0.00189 -0.00184 2.05734 A12 2.11907 -0.00018 0.00000 -0.00359 -0.00360 2.11547 A13 2.11438 0.00035 0.00000 0.00545 0.00544 2.11982 A14 1.59173 -0.00048 0.00000 -0.00230 -0.00238 1.58935 A15 2.17568 -0.00037 0.00000 -0.01951 -0.01954 2.15614 A16 1.99208 0.00002 0.00000 -0.01302 -0.01301 1.97907 A17 1.94600 0.00011 0.00000 0.01435 0.01441 1.96041 A18 1.42764 0.00010 0.00000 0.00939 0.00956 1.43720 A19 2.04412 0.00010 0.00000 0.00017 0.00016 2.04429 A20 2.11975 -0.00003 0.00000 -0.00069 -0.00068 2.11906 A21 2.11918 -0.00007 0.00000 0.00054 0.00053 2.11971 A22 2.11948 -0.00001 0.00000 0.00042 0.00041 2.11989 A23 2.04373 0.00004 0.00000 0.00065 0.00065 2.04438 A24 2.11980 -0.00004 0.00000 -0.00099 -0.00099 2.11881 A25 2.10419 0.00018 0.00000 0.00083 0.00082 2.10501 A26 2.12321 -0.00012 0.00000 -0.00058 -0.00057 2.12264 A27 2.05577 -0.00006 0.00000 -0.00025 -0.00025 2.05553 A28 2.10434 0.00014 0.00000 0.00018 0.00018 2.10452 A29 2.12300 -0.00010 0.00000 -0.00005 -0.00006 2.12295 A30 2.05583 -0.00003 0.00000 -0.00011 -0.00011 2.05572 A31 1.27735 0.00041 0.00000 0.00054 0.00041 1.27776 A32 1.87092 -0.00007 0.00000 0.00428 0.00425 1.87517 A33 1.97333 -0.00017 0.00000 -0.00317 -0.00325 1.97008 A34 1.85584 -0.00020 0.00000 0.02185 0.02183 1.87767 A35 2.00635 -0.00012 0.00000 -0.03056 -0.03051 1.97585 A36 2.24265 0.00021 0.00000 0.00536 0.00540 2.24805 D1 -0.66924 0.00027 0.00000 0.04452 0.04440 -0.62484 D2 2.66913 0.00014 0.00000 0.02816 0.02805 2.69718 D3 0.79475 -0.00006 0.00000 0.01318 0.01305 0.80779 D4 -2.15007 -0.00019 0.00000 -0.00318 -0.00331 -2.15338 D5 2.84574 0.00021 0.00000 0.03210 0.03205 2.87779 D6 -0.09908 0.00009 0.00000 0.01574 0.01570 -0.08338 D7 -0.87219 -0.00028 0.00000 -0.01783 -0.01798 -0.89017 D8 -2.65864 -0.00019 0.00000 -0.04040 -0.04053 -2.69917 D9 1.05659 -0.00025 0.00000 -0.05071 -0.05083 1.00576 D10 1.29469 -0.00017 0.00000 -0.02281 -0.02269 1.27200 D11 -0.49176 -0.00008 0.00000 -0.04538 -0.04524 -0.53700 D12 -3.05971 -0.00013 0.00000 -0.05570 -0.05554 -3.11525 D13 -3.04753 -0.00027 0.00000 -0.03158 -0.03166 -3.07919 D14 1.44921 -0.00018 0.00000 -0.05415 -0.05421 1.39500 D15 -1.11875 -0.00024 0.00000 -0.06446 -0.06451 -1.18326 D16 0.00656 -0.00011 0.00000 -0.02087 -0.02092 -0.01435 D17 -2.95763 -0.00010 0.00000 -0.01162 -0.01161 -2.96924 D18 2.95755 0.00006 0.00000 -0.00414 -0.00426 2.95329 D19 -0.00664 0.00007 0.00000 0.00511 0.00505 -0.00159 D20 -0.18115 0.00006 0.00000 0.00788 0.00795 -0.17320 D21 2.97816 0.00005 0.00000 0.00696 0.00707 2.98524 D22 -3.12976 -0.00006 0.00000 -0.00718 -0.00719 -3.13695 D23 0.02955 -0.00008 0.00000 -0.00810 -0.00807 0.02149 D24 -2.86853 0.00023 0.00000 0.01175 0.01178 -2.85675 D25 -0.78500 0.00004 0.00000 -0.00383 -0.00387 -0.78887 D26 0.62612 -0.00013 0.00000 0.00777 0.00774 0.63386 D27 0.08942 0.00023 0.00000 0.00239 0.00237 0.09179 D28 2.17295 0.00004 0.00000 -0.01318 -0.01328 2.15968 D29 -2.69911 -0.00014 0.00000 -0.00158 -0.00167 -2.70078 D30 -0.01932 -0.00003 0.00000 -0.00067 -0.00062 -0.01994 D31 -3.14156 -0.00006 0.00000 -0.00501 -0.00500 3.13662 D32 -2.98048 -0.00008 0.00000 0.00791 0.00799 -2.97249 D33 0.18046 -0.00011 0.00000 0.00357 0.00361 0.18407 D34 0.87646 -0.00020 0.00000 0.00488 0.00488 0.88134 D35 2.68271 -0.00013 0.00000 0.00433 0.00435 2.68706 D36 -1.01034 -0.00020 0.00000 0.00314 0.00310 -1.00724 D37 3.06142 -0.00006 0.00000 0.00540 0.00543 3.06684 D38 -1.41552 0.00001 0.00000 0.00485 0.00490 -1.41062 D39 1.17462 -0.00006 0.00000 0.00365 0.00365 1.17827 D40 -1.30285 0.00010 0.00000 0.02498 0.02496 -1.27789 D41 0.50340 0.00017 0.00000 0.02443 0.02443 0.52783 D42 3.09354 0.00011 0.00000 0.02324 0.02318 3.11672 D43 -0.02674 0.00004 0.00000 0.00640 0.00640 -0.02034 D44 3.11987 0.00003 0.00000 0.00460 0.00459 3.12446 D45 3.13333 0.00002 0.00000 0.00545 0.00549 3.13882 D46 -0.00324 0.00001 0.00000 0.00365 0.00368 0.00043 D47 0.02339 0.00001 0.00000 -0.00121 -0.00121 0.02217 D48 -3.12212 0.00000 0.00000 -0.00276 -0.00278 -3.12490 D49 -3.13840 0.00004 0.00000 0.00334 0.00337 -3.13503 D50 -0.00072 0.00003 0.00000 0.00179 0.00181 0.00109 D51 -0.00014 -0.00001 0.00000 -0.00162 -0.00165 -0.00178 D52 3.13662 0.00001 0.00000 0.00010 0.00010 3.13672 D53 -3.13796 0.00000 0.00000 -0.00013 -0.00014 -3.13811 D54 -0.00120 0.00002 0.00000 0.00159 0.00160 0.00040 Item Value Threshold Converged? Maximum Force 0.000809 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.110982 0.001800 NO RMS Displacement 0.021061 0.001200 NO Predicted change in Energy=-9.353347D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323612 -1.343285 -0.805048 2 6 0 -0.844951 -0.699089 -0.482523 3 6 0 -0.865279 0.758746 -0.405319 4 6 0 0.284744 1.476245 -0.638208 5 1 0 -1.978270 -2.514807 -0.059353 6 1 0 1.051353 -0.955008 -1.512021 7 6 0 -2.011097 -1.427044 0.001157 8 6 0 -2.053357 1.395380 0.149670 9 1 0 0.373682 2.514014 -0.340426 10 6 0 -3.118429 0.667286 0.561212 11 6 0 -3.096423 -0.778925 0.486123 12 1 0 -2.053674 2.483911 0.206024 13 1 0 -4.013785 1.141280 0.962176 14 1 0 -3.976420 -1.319007 0.834047 15 16 0 1.536897 -0.004197 0.724291 16 1 0 0.449746 -2.406550 -0.640873 17 1 0 1.028167 1.194164 -1.376537 18 8 0 2.888983 0.037727 0.276012 19 8 0 1.040759 -0.096656 2.055680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372789 0.000000 3 C 2.447811 1.460019 0.000000 4 C 2.824730 2.456120 1.375352 0.000000 5 H 2.688342 2.181815 3.474851 4.624371 0.000000 6 H 1.086360 2.172862 2.799146 2.694852 3.704299 7 C 2.471406 1.457313 2.501160 3.756163 1.089939 8 C 3.749900 2.499343 1.457685 2.468604 3.916490 9 H 3.885504 3.439374 2.149466 1.083305 5.558752 10 C 4.213871 2.850451 2.453413 3.697920 3.436682 11 C 3.698954 2.452300 2.852561 4.216895 2.135673 12 H 4.617487 3.473701 2.182252 2.682596 5.006326 13 H 5.301807 3.938988 3.453907 4.598998 4.307415 14 H 4.601901 3.453079 3.941102 5.304573 2.494134 15 S 2.367297 2.759071 2.761982 2.369810 4.390177 16 H 1.083234 2.148660 3.435677 3.886301 2.499029 17 H 2.694744 2.809313 2.172093 1.085070 4.952787 18 O 3.107573 3.880790 3.883112 3.112425 5.506183 19 O 3.201898 3.218897 3.228189 3.209767 4.408555 6 7 8 9 10 6 H 0.000000 7 C 3.448351 0.000000 8 C 4.233764 2.826645 0.000000 9 H 3.723706 4.619069 2.716994 0.000000 10 C 4.931249 2.434352 1.354203 4.051938 0.000000 11 C 4.607345 1.353951 2.434910 4.854715 1.448326 12 H 4.941562 3.916549 1.089989 2.488287 2.135413 13 H 6.014291 3.395675 2.137291 4.778184 1.089543 14 H 5.560129 2.137258 3.396239 5.915643 2.180814 15 S 2.478081 3.890460 3.896014 2.971208 4.706330 16 H 1.796609 2.725323 4.620082 4.930315 4.860592 17 H 2.153563 4.243336 3.444645 1.801078 4.607248 18 O 2.749448 5.121707 5.126978 3.583118 6.047039 19 O 3.669519 3.912138 3.928434 3.605816 4.485073 11 12 13 14 15 11 C 0.000000 12 H 3.436842 0.000000 13 H 2.180681 2.493283 0.000000 14 H 1.089557 4.307384 2.463905 0.000000 15 S 4.703677 4.399032 5.672634 5.668989 0.000000 16 H 4.061355 5.558864 5.922836 4.790521 2.969321 17 H 4.937086 3.696714 5.558206 6.020681 2.471508 18 O 6.044514 5.515304 7.024020 7.020391 1.425078 19 O 4.477194 4.433516 5.317579 5.306469 1.423832 16 17 18 19 16 H 0.000000 17 H 3.720338 0.000000 18 O 3.572820 2.744249 0.000000 19 O 3.599487 3.666945 2.569282 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 0.490555 -1.397479 -1.014983 2 6 0 -0.650695 -0.724463 -0.655612 3 6 0 -0.652839 0.735535 -0.647994 4 6 0 0.487898 1.427066 -0.982801 5 1 0 -1.773640 -2.503994 -0.078911 6 1 0 1.178495 -1.052282 -1.781635 7 6 0 -1.792694 -1.414264 -0.069288 8 6 0 -1.799801 1.412338 -0.055320 9 1 0 0.604049 2.476717 -0.741365 10 6 0 -2.845205 0.717726 0.453119 11 6 0 -2.841152 -0.730582 0.446948 12 1 0 -1.786645 2.502242 -0.051796 13 1 0 -3.710658 1.221173 0.882814 14 1 0 -3.703857 -1.242698 0.871932 15 16 0 1.805129 -0.001712 0.373478 16 1 0 0.616351 -2.453142 -0.807269 17 1 0 1.183393 1.101031 -1.749199 18 8 0 3.128461 0.002323 -0.155319 19 8 0 1.388295 -0.024438 1.734739 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0030811 0.7045122 0.6580547 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 337.9566843237 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 0.016891 0.002515 0.002107 Ang= 1.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.405730154949E-02 A.U. after 17 cycles NFock= 16 Conv=0.25D-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 0.000677830 -0.000475285 -0.000857892 2 6 -0.000554376 0.000413814 -0.000621838 3 6 0.000184199 0.001952191 0.001089337 4 6 -0.001605769 -0.002054572 -0.000047177 5 1 0.000112407 -0.000020629 0.000074105 6 1 0.000251324 -0.000465197 -0.000165877 7 6 0.000761766 -0.000602556 -0.000387458 8 6 0.000348129 0.000478670 -0.000178505 9 1 -0.000131169 -0.000005474 -0.000226550 10 6 -0.000506916 -0.000286231 0.000281962 11 6 -0.000762741 0.000432677 0.000189029 12 1 0.000051014 0.000004240 -0.000024811 13 1 -0.000055786 -0.000024692 -0.000032195 14 1 -0.000039999 0.000025697 0.000009900 15 16 0.000267484 -0.000275326 0.000972158 16 1 -0.000152725 -0.000133032 0.000355182 17 1 0.000622743 0.000893009 -0.000616811 18 8 0.000247894 0.000070569 -0.000099380 19 8 0.000284691 0.000072127 0.000286822 ------------------------------------------------------------------- Cartesian Forces: Max 0.002054572 RMS 0.000596683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001023311 RMS 0.000298209 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 15 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 --- -0.06356 0.00402 0.00574 0.00891 0.01122 Eigenvalues --- 0.01167 0.01228 0.01489 0.01801 0.02039 Eigenvalues --- 0.02175 0.02506 0.02692 0.02715 0.03046 Eigenvalues --- 0.03254 0.03460 0.03618 0.04136 0.04446 Eigenvalues --- 0.04687 0.05236 0.05811 0.06855 0.10222 Eigenvalues --- 0.10481 0.10883 0.10966 0.11136 0.11745 Eigenvalues --- 0.14909 0.15372 0.16054 0.23860 0.23880 Eigenvalues --- 0.24949 0.25741 0.26269 0.26407 0.27618 Eigenvalues --- 0.28092 0.31358 0.34119 0.41436 0.45176 Eigenvalues --- 0.47959 0.48378 0.51675 0.53770 0.57471 Eigenvalues --- 0.72327 Eigenvectors required to have negative eigenvalues: R3 R10 D1 D26 D2 1 -0.65055 -0.52798 -0.21637 0.19859 -0.18550 D29 A31 A4 A18 D25 1 0.17342 0.16743 0.11713 0.10964 0.08364 RFO step: Lambda0=9.111905147D-06 Lambda=-1.10550421D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00785692 RMS(Int)= 0.00004288 Iteration 2 RMS(Cart)= 0.00004745 RMS(Int)= 0.00001181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59419 0.00100 0.00000 0.00484 0.00483 2.59903 R2 2.05292 0.00011 0.00000 -0.00104 -0.00104 2.05188 R3 4.47354 0.00064 0.00000 -0.00651 -0.00651 4.46704 R4 2.04702 0.00017 0.00000 0.00151 0.00151 2.04852 R5 2.75904 0.00049 0.00000 -0.00046 -0.00047 2.75856 R6 2.75392 -0.00002 0.00000 -0.00117 -0.00117 2.75276 R7 2.59904 -0.00099 0.00000 -0.00226 -0.00227 2.59677 R8 2.75463 0.00014 0.00000 -0.00155 -0.00155 2.75307 R9 2.04715 -0.00008 0.00000 0.00081 0.00081 2.04796 R10 4.47829 0.00092 0.00000 0.00838 0.00839 4.48668 R11 2.05048 0.00061 0.00000 0.00170 0.00170 2.05219 R12 2.05969 0.00002 0.00000 -0.00009 -0.00009 2.05960 R13 2.55860 0.00102 0.00000 0.00246 0.00246 2.56106 R14 2.55907 0.00070 0.00000 0.00178 0.00178 2.56086 R15 2.05978 0.00000 0.00000 -0.00023 -0.00023 2.05955 R16 2.73694 0.00010 0.00000 -0.00108 -0.00108 2.73586 R17 2.05894 0.00002 0.00000 -0.00002 -0.00002 2.05892 R18 2.05897 0.00002 0.00000 -0.00006 -0.00006 2.05890 R19 2.69301 0.00027 0.00000 0.00045 0.00045 2.69346 R20 2.69065 0.00016 0.00000 0.00002 0.00002 2.69067 A1 2.15965 0.00008 0.00000 0.00644 0.00641 2.16606 A2 1.58985 -0.00012 0.00000 0.00402 0.00398 1.59383 A3 2.12248 0.00003 0.00000 -0.00722 -0.00722 2.11526 A4 1.44538 0.00019 0.00000 0.00720 0.00716 1.45254 A5 1.95137 -0.00011 0.00000 -0.00011 -0.00008 1.95128 A6 1.97974 -0.00006 0.00000 -0.00650 -0.00649 1.97326 A7 2.08614 0.00028 0.00000 0.00464 0.00463 2.09077 A8 2.12319 -0.00025 0.00000 -0.00449 -0.00449 2.11871 A9 2.06018 -0.00004 0.00000 -0.00082 -0.00082 2.05936 A10 2.09475 -0.00054 0.00000 -0.00560 -0.00562 2.08913 A11 2.05734 0.00021 0.00000 0.00205 0.00205 2.05938 A12 2.11547 0.00036 0.00000 0.00487 0.00486 2.12034 A13 2.11982 -0.00049 0.00000 -0.00303 -0.00303 2.11679 A14 1.58935 0.00050 0.00000 0.00213 0.00210 1.59146 A15 2.15614 0.00069 0.00000 0.01059 0.01058 2.16672 A16 1.97907 -0.00011 0.00000 -0.00064 -0.00064 1.97844 A17 1.96041 -0.00035 0.00000 -0.00981 -0.00980 1.95061 A18 1.43720 0.00024 0.00000 0.00815 0.00812 1.44532 A19 2.04429 -0.00004 0.00000 0.00039 0.00039 2.04468 A20 2.11906 -0.00007 0.00000 -0.00024 -0.00024 2.11882 A21 2.11971 0.00011 0.00000 -0.00014 -0.00014 2.11957 A22 2.11989 -0.00010 0.00000 -0.00109 -0.00109 2.11880 A23 2.04438 -0.00001 0.00000 0.00009 0.00009 2.04448 A24 2.11881 0.00011 0.00000 0.00097 0.00097 2.11978 A25 2.10501 -0.00004 0.00000 -0.00023 -0.00023 2.10478 A26 2.12264 0.00006 0.00000 0.00008 0.00008 2.12271 A27 2.05553 -0.00002 0.00000 0.00016 0.00016 2.05569 A28 2.10452 0.00004 0.00000 0.00031 0.00031 2.10482 A29 2.12295 0.00003 0.00000 -0.00031 -0.00031 2.12264 A30 2.05572 -0.00006 0.00000 0.00000 0.00000 2.05572 A31 1.27776 -0.00029 0.00000 -0.00074 -0.00074 1.27702 A32 1.87517 -0.00009 0.00000 0.00266 0.00266 1.87782 A33 1.97008 0.00038 0.00000 -0.00012 -0.00011 1.96997 A34 1.87767 0.00024 0.00000 -0.00663 -0.00663 1.87104 A35 1.97585 -0.00006 0.00000 0.00647 0.00648 1.98233 A36 2.24805 -0.00020 0.00000 -0.00134 -0.00134 2.24671 D1 -0.62484 -0.00017 0.00000 -0.01921 -0.01924 -0.64408 D2 2.69718 -0.00007 0.00000 -0.01478 -0.01479 2.68238 D3 0.80779 -0.00002 0.00000 -0.00832 -0.00834 0.79945 D4 -2.15338 0.00007 0.00000 -0.00388 -0.00390 -2.15727 D5 2.87779 -0.00016 0.00000 -0.01601 -0.01602 2.86177 D6 -0.08338 -0.00007 0.00000 -0.01158 -0.01158 -0.09496 D7 -0.89017 0.00033 0.00000 0.00681 0.00679 -0.88338 D8 -2.69917 0.00012 0.00000 0.01475 0.01473 -2.68444 D9 1.00576 0.00009 0.00000 0.01370 0.01368 1.01944 D10 1.27200 0.00042 0.00000 0.01231 0.01232 1.28432 D11 -0.53700 0.00021 0.00000 0.02024 0.02026 -0.51674 D12 -3.11525 0.00018 0.00000 0.01919 0.01921 -3.09604 D13 -3.07919 0.00038 0.00000 0.01500 0.01498 -3.06421 D14 1.39500 0.00017 0.00000 0.02293 0.02292 1.41792 D15 -1.18326 0.00014 0.00000 0.02188 0.02187 -1.16139 D16 -0.01435 0.00026 0.00000 0.01353 0.01352 -0.00083 D17 -2.96924 0.00008 0.00000 0.00518 0.00520 -2.96404 D18 2.95329 0.00014 0.00000 0.00886 0.00882 2.96211 D19 -0.00159 -0.00004 0.00000 0.00050 0.00050 -0.00109 D20 -0.17320 0.00002 0.00000 -0.00225 -0.00225 -0.17544 D21 2.98524 0.00002 0.00000 -0.00289 -0.00289 2.98234 D22 -3.13695 0.00008 0.00000 0.00157 0.00157 -3.13538 D23 0.02149 0.00008 0.00000 0.00092 0.00092 0.02241 D24 -2.85675 -0.00029 0.00000 -0.00465 -0.00464 -2.86139 D25 -0.78887 -0.00025 0.00000 -0.00501 -0.00500 -0.79387 D26 0.63386 0.00032 0.00000 0.00537 0.00540 0.63925 D27 0.09179 -0.00013 0.00000 0.00363 0.00362 0.09542 D28 2.15968 -0.00008 0.00000 0.00327 0.00326 2.16294 D29 -2.70078 0.00048 0.00000 0.01365 0.01366 -2.68712 D30 -0.01994 -0.00001 0.00000 -0.00070 -0.00069 -0.02063 D31 3.13662 0.00003 0.00000 0.00103 0.00103 3.13765 D32 -2.97249 -0.00009 0.00000 -0.00797 -0.00799 -2.98048 D33 0.18407 -0.00005 0.00000 -0.00625 -0.00626 0.17781 D34 0.88134 0.00052 0.00000 0.00280 0.00281 0.88415 D35 2.68706 0.00029 0.00000 0.00703 0.00704 2.69410 D36 -1.00724 0.00019 0.00000 0.00433 0.00434 -1.00289 D37 3.06684 0.00020 0.00000 0.00029 0.00030 3.06714 D38 -1.41062 -0.00003 0.00000 0.00452 0.00452 -1.40610 D39 1.17827 -0.00013 0.00000 0.00183 0.00183 1.18009 D40 -1.27789 -0.00009 0.00000 -0.00705 -0.00705 -1.28494 D41 0.52783 -0.00031 0.00000 -0.00282 -0.00283 0.52500 D42 3.11672 -0.00041 0.00000 -0.00552 -0.00552 3.11120 D43 -0.02034 -0.00007 0.00000 -0.00214 -0.00214 -0.02248 D44 3.12446 -0.00003 0.00000 -0.00129 -0.00129 3.12316 D45 3.13882 -0.00007 0.00000 -0.00282 -0.00282 3.13600 D46 0.00043 -0.00003 0.00000 -0.00197 -0.00197 -0.00154 D47 0.02217 0.00002 0.00000 -0.00050 -0.00050 0.02167 D48 -3.12490 0.00004 0.00000 0.00090 0.00090 -3.12400 D49 -3.13503 -0.00002 0.00000 -0.00230 -0.00231 -3.13734 D50 0.00109 0.00000 0.00000 -0.00090 -0.00091 0.00018 D51 -0.00178 0.00002 0.00000 0.00194 0.00194 0.00015 D52 3.13672 -0.00002 0.00000 0.00112 0.00112 3.13784 D53 -3.13811 -0.00001 0.00000 0.00059 0.00059 -3.13752 D54 0.00040 -0.00004 0.00000 -0.00023 -0.00023 0.00017 Item Value Threshold Converged? Maximum Force 0.001023 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.039734 0.001800 NO RMS Displacement 0.007847 0.001200 NO Predicted change in Energy=-5.100179D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.325556 -1.344258 -0.798862 2 6 0 -0.845033 -0.695469 -0.482045 3 6 0 -0.867270 0.761815 -0.399870 4 6 0 0.282852 1.474808 -0.638946 5 1 0 -1.977778 -2.512720 -0.065715 6 1 0 1.054932 -0.971003 -1.511371 7 6 0 -2.011438 -1.425130 -0.003447 8 6 0 -2.055193 1.397416 0.154479 9 1 0 0.373195 2.513188 -0.342151 10 6 0 -3.121789 0.667254 0.561492 11 6 0 -3.099448 -0.778063 0.480551 12 1 0 -2.055387 2.485720 0.212804 13 1 0 -4.018348 1.139693 0.961568 14 1 0 -3.980379 -1.319623 0.823680 15 16 0 1.542882 -0.006497 0.723083 16 1 0 0.444834 -2.406734 -0.619847 17 1 0 1.024742 1.203004 -1.383967 18 8 0 2.892158 0.046011 0.266770 19 8 0 1.057170 -0.105228 2.057874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375347 0.000000 3 C 2.453074 1.459768 0.000000 4 C 2.823922 2.450886 1.374154 0.000000 5 H 2.684801 2.181478 3.473826 4.619462 0.000000 6 H 1.085807 2.178370 2.816550 2.709100 3.696504 7 C 2.469973 1.456696 2.499800 3.751969 1.089891 8 C 3.754145 2.499964 1.456864 2.470216 3.917097 9 H 3.884681 3.434985 2.146949 1.083735 5.555470 10 C 4.216744 2.851246 2.452756 3.699294 3.437206 11 C 3.699747 2.452713 2.851137 4.215289 2.136723 12 H 4.621806 3.473865 2.181477 2.686035 5.006796 13 H 5.304586 3.939768 3.453346 4.601551 4.308057 14 H 4.601557 3.453243 3.939658 5.303137 2.494978 15 S 2.363854 2.762092 2.767700 2.374250 4.392995 16 H 1.084033 2.147364 3.436525 3.884967 2.487438 17 H 2.705505 2.813134 2.177799 1.085972 4.955757 18 O 3.107389 3.882925 3.884596 3.109704 5.511255 19 O 3.198655 3.227684 3.239712 3.220081 4.417755 6 7 8 9 10 6 H 0.000000 7 C 3.447128 0.000000 8 C 4.249393 2.827300 0.000000 9 H 3.737837 4.616442 2.718208 0.000000 10 C 4.942230 2.435181 1.355147 4.054498 0.000000 11 C 4.611274 1.355254 2.435057 4.854731 1.447754 12 H 4.959415 3.917071 1.089866 2.491333 2.136730 13 H 6.025664 3.396654 2.138175 4.782449 1.089531 14 H 5.561327 2.138223 3.396539 5.916351 2.180275 15 S 2.482167 3.895325 3.903899 2.975181 4.715846 16 H 1.796763 2.716020 4.617496 4.928273 4.854458 17 H 2.177946 4.246330 3.448277 1.796239 4.611459 18 O 2.751636 5.126649 5.129833 3.578117 6.053128 19 O 3.672748 3.925244 3.945586 3.617187 4.505506 11 12 13 14 15 11 C 0.000000 12 H 3.437155 0.000000 13 H 2.180262 2.495126 0.000000 14 H 1.089525 4.308062 2.463471 0.000000 15 S 4.712256 4.406708 5.683125 5.678101 0.000000 16 H 4.052823 5.557024 5.915911 4.779967 2.961470 17 H 4.940648 3.698951 5.562221 6.024002 2.484155 18 O 6.051788 5.516638 7.030930 7.029002 1.425316 19 O 4.496457 4.450315 5.339719 5.326808 1.423843 16 17 18 19 16 H 0.000000 17 H 3.735021 0.000000 18 O 3.576512 2.747873 0.000000 19 O 3.583584 3.682227 2.568678 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 0.491296 -1.395251 -1.012287 2 6 0 -0.652508 -0.719451 -0.656501 3 6 0 -0.657027 0.740215 -0.639845 4 6 0 0.482926 1.428463 -0.979138 5 1 0 -1.774179 -2.502966 -0.091012 6 1 0 1.179965 -1.062901 -1.783167 7 6 0 -1.794527 -1.413360 -0.076631 8 6 0 -1.804034 1.413753 -0.045562 9 1 0 0.599958 2.478068 -0.736004 10 6 0 -2.850714 0.714971 0.457019 11 6 0 -2.845914 -0.732687 0.441041 12 1 0 -1.791208 2.503511 -0.037133 13 1 0 -3.717553 1.215224 0.887618 14 1 0 -3.709440 -1.248082 0.860273 15 16 0 1.809188 -0.004254 0.371942 16 1 0 0.611765 -2.449869 -0.792296 17 1 0 1.176493 1.114843 -1.753698 18 8 0 3.129146 0.012144 -0.165615 19 8 0 1.403380 -0.037103 1.736336 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0043634 0.7024507 0.6560572 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 337.7991502360 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002033 -0.000681 -0.000254 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.401260130911E-02 A.U. after 15 cycles NFock= 14 Conv=0.89D-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 -0.000685265 0.000287389 0.000264194 2 6 0.000750910 -0.000541069 -0.000513414 3 6 0.000476264 -0.000076586 -0.000256872 4 6 -0.000000709 0.000071351 0.000042162 5 1 -0.000020900 -0.000001870 0.000040963 6 1 0.000022249 0.000044073 0.000042496 7 6 -0.000371134 -0.000007580 0.000274022 8 6 -0.000263290 0.000025870 0.000229052 9 1 -0.000088852 0.000059125 0.000025689 10 6 0.000138454 0.000232127 -0.000098178 11 6 0.000198205 -0.000254341 -0.000115336 12 1 -0.000004280 -0.000001087 0.000069058 13 1 -0.000004915 0.000016243 -0.000036343 14 1 0.000002348 -0.000012752 -0.000020386 15 16 -0.000367177 0.000093914 -0.000242299 16 1 -0.000084023 0.000035153 -0.000043159 17 1 -0.000007680 -0.000014817 0.000173161 18 8 0.000100230 -0.000048936 -0.000019382 19 8 0.000209566 0.000093792 0.000184572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750910 RMS 0.000227527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000795863 RMS 0.000111030 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 15 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 --- -0.06070 0.00191 0.00613 0.00985 0.01117 Eigenvalues --- 0.01209 0.01359 0.01550 0.01814 0.02013 Eigenvalues --- 0.02211 0.02509 0.02692 0.02715 0.03051 Eigenvalues --- 0.03264 0.03426 0.03632 0.04163 0.04440 Eigenvalues --- 0.04684 0.05247 0.05892 0.06829 0.10253 Eigenvalues --- 0.10627 0.10901 0.10978 0.11150 0.11793 Eigenvalues --- 0.14921 0.15373 0.16079 0.23861 0.23904 Eigenvalues --- 0.25004 0.25746 0.26270 0.26407 0.27620 Eigenvalues --- 0.28092 0.31565 0.34441 0.41511 0.45176 Eigenvalues --- 0.47971 0.48485 0.51678 0.53773 0.57476 Eigenvalues --- 0.72375 Eigenvectors required to have negative eigenvalues: R3 R10 D1 D26 D2 1 -0.65042 -0.52776 -0.21483 0.20346 -0.18249 D29 A31 A4 A18 D25 1 0.17061 0.16752 0.11800 0.10793 0.08799 RFO step: Lambda0=2.673820034D-07 Lambda=-2.49587134D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01239230 RMS(Int)= 0.00007909 Iteration 2 RMS(Cart)= 0.00009058 RMS(Int)= 0.00001693 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59903 -0.00080 0.00000 -0.00310 -0.00311 2.59592 R2 2.05188 0.00000 0.00000 -0.00007 -0.00007 2.05181 R3 4.46704 0.00010 0.00000 0.00252 0.00252 4.46956 R4 2.04852 -0.00005 0.00000 -0.00024 -0.00024 2.04828 R5 2.75856 0.00021 0.00000 0.00022 0.00021 2.75877 R6 2.75276 0.00027 0.00000 0.00117 0.00117 2.75392 R7 2.59677 -0.00017 0.00000 -0.00029 -0.00028 2.59650 R8 2.75307 0.00021 0.00000 0.00106 0.00106 2.75413 R9 2.04796 0.00006 0.00000 -0.00003 -0.00003 2.04793 R10 4.48668 -0.00017 0.00000 -0.01091 -0.01091 4.47577 R11 2.05219 -0.00012 0.00000 -0.00028 -0.00028 2.05191 R12 2.05960 0.00000 0.00000 0.00004 0.00004 2.05963 R13 2.56106 -0.00025 0.00000 -0.00109 -0.00109 2.55997 R14 2.56086 -0.00019 0.00000 -0.00100 -0.00100 2.55986 R15 2.05955 0.00000 0.00000 0.00002 0.00002 2.05957 R16 2.73586 0.00017 0.00000 -0.00019 -0.00019 2.73567 R17 2.05892 0.00000 0.00000 0.00001 0.00001 2.05892 R18 2.05890 0.00000 0.00000 0.00003 0.00003 2.05893 R19 2.69346 0.00010 0.00000 0.00088 0.00088 2.69434 R20 2.69067 0.00010 0.00000 0.00019 0.00019 2.69086 A1 2.16606 0.00000 0.00000 -0.00276 -0.00277 2.16329 A2 1.59383 0.00009 0.00000 0.00379 0.00373 1.59756 A3 2.11526 -0.00005 0.00000 -0.00129 -0.00127 2.11399 A4 1.45254 -0.00010 0.00000 -0.00834 -0.00831 1.44423 A5 1.95128 0.00004 0.00000 0.00485 0.00484 1.95612 A6 1.97326 0.00004 0.00000 0.00116 0.00117 1.97443 A7 2.09077 -0.00003 0.00000 0.00325 0.00319 2.09396 A8 2.11871 0.00008 0.00000 -0.00296 -0.00292 2.11578 A9 2.05936 -0.00005 0.00000 -0.00123 -0.00122 2.05814 A10 2.08913 0.00011 0.00000 0.00437 0.00433 2.09346 A11 2.05938 -0.00005 0.00000 -0.00021 -0.00022 2.05917 A12 2.12034 -0.00006 0.00000 -0.00356 -0.00352 2.11681 A13 2.11679 0.00010 0.00000 0.00269 0.00269 2.11948 A14 1.59146 -0.00005 0.00000 0.00099 0.00097 1.59243 A15 2.16672 -0.00012 0.00000 -0.00292 -0.00293 2.16379 A16 1.97844 0.00004 0.00000 0.00336 0.00336 1.98180 A17 1.95061 0.00003 0.00000 0.00061 0.00062 1.95122 A18 1.44532 -0.00004 0.00000 -0.00671 -0.00672 1.43860 A19 2.04468 0.00004 0.00000 -0.00047 -0.00046 2.04422 A20 2.11882 0.00000 0.00000 0.00108 0.00107 2.11989 A21 2.11957 -0.00003 0.00000 -0.00062 -0.00062 2.11895 A22 2.11880 -0.00001 0.00000 0.00061 0.00060 2.11940 A23 2.04448 0.00004 0.00000 -0.00016 -0.00015 2.04433 A24 2.11978 -0.00003 0.00000 -0.00047 -0.00046 2.11932 A25 2.10478 0.00006 0.00000 -0.00029 -0.00029 2.10449 A26 2.12271 -0.00005 0.00000 0.00021 0.00021 2.12292 A27 2.05569 -0.00001 0.00000 0.00008 0.00008 2.05577 A28 2.10482 0.00005 0.00000 -0.00016 -0.00016 2.10466 A29 2.12264 -0.00004 0.00000 0.00019 0.00019 2.12283 A30 2.05572 -0.00001 0.00000 -0.00003 -0.00003 2.05569 A31 1.27702 -0.00001 0.00000 0.00577 0.00573 1.28275 A32 1.87782 0.00004 0.00000 -0.00098 -0.00094 1.87689 A33 1.96997 0.00008 0.00000 0.00203 0.00196 1.97193 A34 1.87104 -0.00001 0.00000 -0.01403 -0.01402 1.85702 A35 1.98233 0.00009 0.00000 0.01322 0.01321 1.99554 A36 2.24671 -0.00012 0.00000 -0.00244 -0.00243 2.24428 D1 -0.64408 -0.00001 0.00000 -0.01046 -0.01045 -0.65453 D2 2.68238 0.00003 0.00000 -0.00436 -0.00434 2.67804 D3 0.79945 -0.00007 0.00000 -0.01780 -0.01779 0.78166 D4 -2.15727 -0.00003 0.00000 -0.01170 -0.01168 -2.16896 D5 2.86177 0.00003 0.00000 -0.01419 -0.01420 2.84757 D6 -0.09496 0.00006 0.00000 -0.00809 -0.00809 -0.10305 D7 -0.88338 -0.00002 0.00000 0.01108 0.01109 -0.87229 D8 -2.68444 -0.00001 0.00000 0.02446 0.02447 -2.65997 D9 1.01944 0.00005 0.00000 0.02723 0.02725 1.04669 D10 1.28432 -0.00003 0.00000 0.00825 0.00825 1.29257 D11 -0.51674 -0.00001 0.00000 0.02163 0.02163 -0.49511 D12 -3.09604 0.00005 0.00000 0.02440 0.02441 -3.07164 D13 -3.06421 -0.00002 0.00000 0.01014 0.01015 -3.05406 D14 1.41792 -0.00001 0.00000 0.02352 0.02353 1.44145 D15 -1.16139 0.00005 0.00000 0.02629 0.02630 -1.13508 D16 -0.00083 0.00001 0.00000 0.01339 0.01342 0.01258 D17 -2.96404 0.00001 0.00000 0.01011 0.01012 -2.95391 D18 2.96211 -0.00001 0.00000 0.00729 0.00731 2.96942 D19 -0.00109 -0.00001 0.00000 0.00401 0.00402 0.00293 D20 -0.17544 -0.00001 0.00000 -0.00359 -0.00359 -0.17904 D21 2.98234 0.00002 0.00000 -0.00278 -0.00278 2.97956 D22 -3.13538 0.00003 0.00000 0.00194 0.00193 -3.13345 D23 0.02241 0.00005 0.00000 0.00275 0.00274 0.02515 D24 -2.86139 -0.00005 0.00000 -0.00767 -0.00767 -2.86906 D25 -0.79387 -0.00001 0.00000 -0.00192 -0.00191 -0.79578 D26 0.63925 -0.00008 0.00000 -0.00916 -0.00915 0.63010 D27 0.09542 -0.00004 0.00000 -0.00389 -0.00389 0.09153 D28 2.16294 0.00000 0.00000 0.00186 0.00188 2.16481 D29 -2.68712 -0.00008 0.00000 -0.00537 -0.00536 -2.69249 D30 -0.02063 -0.00004 0.00000 -0.00794 -0.00794 -0.02858 D31 3.13765 -0.00002 0.00000 -0.00703 -0.00704 3.13061 D32 -2.98048 -0.00006 0.00000 -0.01214 -0.01213 -2.99261 D33 0.17781 -0.00004 0.00000 -0.01123 -0.01123 0.16658 D34 0.88415 -0.00017 0.00000 -0.00790 -0.00789 0.87627 D35 2.69410 -0.00013 0.00000 -0.00423 -0.00425 2.68985 D36 -1.00289 -0.00023 0.00000 -0.00990 -0.00994 -1.01283 D37 3.06714 -0.00007 0.00000 -0.00320 -0.00317 3.06397 D38 -1.40610 -0.00003 0.00000 0.00047 0.00047 -1.40563 D39 1.18009 -0.00014 0.00000 -0.00521 -0.00522 1.17487 D40 -1.28494 -0.00006 0.00000 -0.00522 -0.00521 -1.29015 D41 0.52500 -0.00002 0.00000 -0.00155 -0.00157 0.52344 D42 3.11120 -0.00012 0.00000 -0.00723 -0.00726 3.10394 D43 -0.02248 -0.00005 0.00000 -0.00590 -0.00591 -0.02839 D44 3.12316 -0.00004 0.00000 -0.00553 -0.00553 3.11764 D45 3.13600 -0.00002 0.00000 -0.00506 -0.00506 3.13094 D46 -0.00154 -0.00001 0.00000 -0.00468 -0.00469 -0.00622 D47 0.02167 0.00005 0.00000 0.00507 0.00507 0.02674 D48 -3.12400 0.00004 0.00000 0.00510 0.00511 -3.11889 D49 -3.13734 0.00003 0.00000 0.00413 0.00413 -3.13321 D50 0.00018 0.00002 0.00000 0.00417 0.00417 0.00435 D51 0.00015 -0.00001 0.00000 0.00199 0.00199 0.00215 D52 3.13784 -0.00002 0.00000 0.00163 0.00163 3.13948 D53 -3.13752 0.00000 0.00000 0.00196 0.00196 -3.13556 D54 0.00017 0.00000 0.00000 0.00160 0.00160 0.00177 Item Value Threshold Converged? Maximum Force 0.000796 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.059006 0.001800 NO RMS Displacement 0.012391 0.001200 NO Predicted change in Energy=-1.241629D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323216 -1.351374 -0.788109 2 6 0 -0.845517 -0.697853 -0.481470 3 6 0 -0.865323 0.759326 -0.394980 4 6 0 0.281928 1.476328 -0.635012 5 1 0 -1.984540 -2.513112 -0.072221 6 1 0 1.055333 -0.982539 -1.500054 7 6 0 -2.016374 -1.425511 -0.008849 8 6 0 -2.052649 1.395209 0.161785 9 1 0 0.370535 2.515864 -0.341825 10 6 0 -3.123781 0.666981 0.558457 11 6 0 -3.105652 -0.777846 0.469851 12 1 0 -2.048371 2.482965 0.229602 13 1 0 -4.021146 1.140275 0.955715 14 1 0 -3.990984 -1.318254 0.803380 15 16 0 1.548455 0.000577 0.716929 16 1 0 0.438397 -2.412232 -0.597943 17 1 0 1.024247 1.202465 -1.378633 18 8 0 2.890088 0.068228 0.239124 19 8 0 1.088394 -0.105312 2.060336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373701 0.000000 3 C 2.454023 1.459877 0.000000 4 C 2.832144 2.453929 1.374006 0.000000 5 H 2.681020 2.181748 3.473567 4.622688 0.000000 6 H 1.085772 2.175268 2.818546 2.718911 3.690825 7 C 2.467068 1.457313 2.499505 3.754323 1.089911 8 C 3.753765 2.500371 1.457422 2.468140 3.915912 9 H 3.893191 3.438932 2.148394 1.083718 5.559645 10 C 4.215304 2.852141 2.453203 3.698414 3.436366 11 C 3.697098 2.453491 2.851299 4.216363 2.135855 12 H 4.621938 3.474202 2.181889 2.681635 5.005592 13 H 5.303086 3.940664 3.453798 4.599978 4.307162 14 H 4.598506 3.453940 3.939818 5.304380 2.494028 15 S 2.365189 2.766779 2.763759 2.368476 4.407203 16 H 1.083905 2.145017 3.435063 3.891883 2.481368 17 H 2.713348 2.812850 2.175872 1.085822 4.956312 18 O 3.107943 3.880835 3.870764 3.090203 5.524695 19 O 3.201844 3.248368 3.254718 3.227519 4.448396 6 7 8 9 10 6 H 0.000000 7 C 3.443152 0.000000 8 C 4.251464 2.826109 0.000000 9 H 3.748235 4.619809 2.716856 0.000000 10 C 4.942002 2.434483 1.354618 4.054519 0.000000 11 C 4.608277 1.354677 2.434315 4.857079 1.447655 12 H 4.963306 3.915874 1.089876 2.485702 2.135990 13 H 6.025594 3.395990 2.137826 4.781497 1.089534 14 H 5.557322 2.137828 3.395832 5.919021 2.180180 15 S 2.474813 3.907491 3.901427 2.972394 4.722182 16 H 1.799565 2.710452 4.612928 4.935213 4.848497 17 H 2.188596 4.245932 3.446350 1.796476 4.609252 18 O 2.737732 5.134794 5.118350 3.560417 6.052033 19 O 3.667015 3.957782 3.965125 3.627156 4.538116 11 12 13 14 15 11 C 0.000000 12 H 3.436343 0.000000 13 H 2.180225 2.494374 0.000000 14 H 1.089539 4.307231 2.463429 0.000000 15 S 4.725219 4.397374 5.690026 5.694926 0.000000 16 H 4.046193 5.552639 5.909457 4.772830 2.963573 17 H 4.939088 3.696902 5.559590 6.022272 2.471985 18 O 6.059535 5.497219 7.030501 7.042008 1.425781 19 O 4.535633 4.459827 5.373926 5.371337 1.423943 16 17 18 19 16 H 0.000000 17 H 3.744160 0.000000 18 O 3.586663 2.717535 0.000000 19 O 3.579222 3.679797 2.567690 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 0.482256 -1.410636 -0.991140 2 6 0 -0.657844 -0.724608 -0.649688 3 6 0 -0.654195 0.735200 -0.636049 4 6 0 0.485611 1.421481 -0.979202 5 1 0 -1.793121 -2.499354 -0.082723 6 1 0 1.175214 -1.089104 -1.762715 7 6 0 -1.807486 -1.409584 -0.072719 8 6 0 -1.798170 1.416356 -0.043236 9 1 0 0.604554 2.472824 -0.744733 10 6 0 -2.852806 0.725482 0.452170 11 6 0 -2.858100 -0.722072 0.435894 12 1 0 -1.776224 2.505941 -0.030934 13 1 0 -3.718902 1.231829 0.877111 14 1 0 -3.728689 -1.231407 0.847900 15 16 0 1.811850 -0.004606 0.368777 16 1 0 0.595258 -2.462371 -0.754636 17 1 0 1.178809 1.099455 -1.750426 18 8 0 3.123370 0.018355 -0.190009 19 8 0 1.431367 -0.036333 1.740578 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0072533 0.7007611 0.6537840 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 337.7055392482 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002353 -0.001110 0.001182 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.402978662328E-02 A.U. after 14 cycles NFock= 13 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 0.000890260 0.000407799 -0.000374907 2 6 -0.000831206 0.000350417 0.001091145 3 6 -0.000331832 0.000330715 -0.000450666 4 6 0.000215644 -0.000744997 0.000000166 5 1 -0.000012034 -0.000039055 -0.000047644 6 1 0.000240740 -0.000286117 -0.000156646 7 6 -0.000023304 -0.000226416 0.000019473 8 6 0.000141057 0.000171743 -0.000117125 9 1 -0.000126986 -0.000062232 0.000174247 10 6 -0.000278321 0.000079490 0.000017107 11 6 -0.000252006 -0.000108824 0.000043420 12 1 0.000006567 0.000034953 -0.000018130 13 1 0.000006330 0.000014648 0.000057600 14 1 0.000012772 -0.000023385 0.000067908 15 16 0.000127582 -0.000147853 0.000466474 16 1 0.000091937 -0.000109062 -0.000355175 17 1 0.000078137 0.000323047 -0.000395526 18 8 0.000062450 -0.000165168 0.000013692 19 8 -0.000017786 0.000200299 -0.000035414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091145 RMS 0.000307102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001182090 RMS 0.000178600 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 15 16 17 18 19 20 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 --- -0.05907 0.00165 0.00601 0.00916 0.01102 Eigenvalues --- 0.01194 0.01289 0.01551 0.01811 0.02108 Eigenvalues --- 0.02206 0.02511 0.02694 0.02716 0.03050 Eigenvalues --- 0.03335 0.03604 0.03639 0.04271 0.04420 Eigenvalues --- 0.04682 0.05246 0.05944 0.06843 0.10267 Eigenvalues --- 0.10670 0.10911 0.10990 0.11236 0.11822 Eigenvalues --- 0.14930 0.15377 0.16087 0.23867 0.23914 Eigenvalues --- 0.25041 0.25749 0.26275 0.26407 0.27625 Eigenvalues --- 0.28092 0.31566 0.34870 0.41545 0.45177 Eigenvalues --- 0.47973 0.48587 0.51675 0.53793 0.57489 Eigenvalues --- 0.72419 Eigenvectors required to have negative eigenvalues: R3 R10 D1 D26 D2 1 -0.66390 -0.50724 -0.22279 0.20243 -0.18698 A31 D29 A4 A18 D25 1 0.16749 0.16581 0.12841 0.10140 0.09595 RFO step: Lambda0=1.545303550D-08 Lambda=-4.80919837D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00684109 RMS(Int)= 0.00002845 Iteration 2 RMS(Cart)= 0.00003317 RMS(Int)= 0.00000858 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59592 0.00118 0.00000 0.00233 0.00233 2.59825 R2 2.05181 0.00017 0.00000 0.00005 0.00005 2.05186 R3 4.46956 0.00008 0.00000 0.00343 0.00342 4.47298 R4 2.04828 0.00005 0.00000 0.00011 0.00011 2.04840 R5 2.75877 -0.00017 0.00000 -0.00086 -0.00087 2.75790 R6 2.75392 0.00030 0.00000 -0.00071 -0.00071 2.75322 R7 2.59650 0.00006 0.00000 0.00102 0.00102 2.59751 R8 2.75413 0.00010 0.00000 -0.00081 -0.00081 2.75332 R9 2.04793 -0.00002 0.00000 0.00032 0.00032 2.04825 R10 4.47577 0.00024 0.00000 -0.00173 -0.00172 4.47405 R11 2.05191 0.00024 0.00000 0.00019 0.00019 2.05210 R12 2.05963 0.00004 0.00000 -0.00004 -0.00004 2.05959 R13 2.55997 0.00029 0.00000 0.00059 0.00059 2.56056 R14 2.55986 0.00034 0.00000 0.00067 0.00067 2.56053 R15 2.05957 0.00003 0.00000 -0.00001 -0.00001 2.05955 R16 2.73567 0.00027 0.00000 0.00024 0.00024 2.73591 R17 2.05892 0.00002 0.00000 0.00000 0.00000 2.05892 R18 2.05893 0.00002 0.00000 -0.00001 -0.00001 2.05892 R19 2.69434 0.00005 0.00000 -0.00024 -0.00024 2.69409 R20 2.69086 -0.00004 0.00000 0.00002 0.00002 2.69088 A1 2.16329 0.00028 0.00000 0.00318 0.00318 2.16647 A2 1.59756 0.00007 0.00000 -0.00262 -0.00265 1.59491 A3 2.11399 -0.00011 0.00000 0.00076 0.00076 2.11475 A4 1.44423 0.00015 0.00000 0.00274 0.00275 1.44698 A5 1.95612 -0.00022 0.00000 -0.00451 -0.00452 1.95161 A6 1.97443 0.00001 0.00000 0.00258 0.00259 1.97702 A7 2.09396 -0.00028 0.00000 -0.00349 -0.00351 2.09045 A8 2.11578 0.00021 0.00000 0.00330 0.00330 2.11909 A9 2.05814 0.00009 0.00000 0.00110 0.00110 2.05924 A10 2.09346 -0.00018 0.00000 -0.00335 -0.00337 2.09009 A11 2.05917 0.00005 0.00000 0.00024 0.00024 2.05941 A12 2.11681 0.00012 0.00000 0.00253 0.00254 2.11935 A13 2.11948 -0.00030 0.00000 -0.00374 -0.00374 2.11574 A14 1.59243 0.00030 0.00000 0.00164 0.00162 1.59405 A15 2.16379 0.00027 0.00000 0.00304 0.00301 2.16680 A16 1.98180 -0.00016 0.00000 -0.00605 -0.00606 1.97574 A17 1.95122 -0.00003 0.00000 -0.00026 -0.00024 1.95098 A18 1.43860 0.00013 0.00000 0.00848 0.00848 1.44707 A19 2.04422 0.00002 0.00000 0.00050 0.00050 2.04472 A20 2.11989 -0.00005 0.00000 -0.00101 -0.00101 2.11888 A21 2.11895 0.00003 0.00000 0.00051 0.00051 2.11946 A22 2.11940 0.00000 0.00000 -0.00064 -0.00064 2.11876 A23 2.04433 -0.00001 0.00000 0.00037 0.00037 2.04470 A24 2.11932 0.00001 0.00000 0.00028 0.00028 2.11960 A25 2.10449 -0.00003 0.00000 0.00025 0.00025 2.10474 A26 2.12292 0.00001 0.00000 -0.00030 -0.00030 2.12262 A27 2.05577 0.00002 0.00000 0.00005 0.00005 2.05581 A28 2.10466 -0.00007 0.00000 0.00011 0.00011 2.10477 A29 2.12283 0.00002 0.00000 -0.00023 -0.00023 2.12260 A30 2.05569 0.00004 0.00000 0.00012 0.00012 2.05581 A31 1.28275 -0.00022 0.00000 -0.00438 -0.00440 1.27836 A32 1.87689 -0.00011 0.00000 -0.00107 -0.00104 1.87584 A33 1.97193 0.00022 0.00000 0.00362 0.00359 1.97552 A34 1.85702 0.00010 0.00000 0.00829 0.00829 1.86531 A35 1.99554 -0.00002 0.00000 -0.00773 -0.00771 1.98783 A36 2.24428 -0.00004 0.00000 -0.00038 -0.00038 2.24390 D1 -0.65453 0.00003 0.00000 0.00939 0.00939 -0.64514 D2 2.67804 -0.00010 0.00000 0.00366 0.00366 2.68170 D3 0.78166 0.00023 0.00000 0.01072 0.01071 0.79238 D4 -2.16896 0.00011 0.00000 0.00499 0.00499 -2.16397 D5 2.84757 0.00026 0.00000 0.01230 0.01230 2.85986 D6 -0.10305 0.00013 0.00000 0.00657 0.00657 -0.09648 D7 -0.87229 -0.00013 0.00000 -0.00818 -0.00818 -0.88047 D8 -2.65997 -0.00020 0.00000 -0.01621 -0.01621 -2.67617 D9 1.04669 -0.00026 0.00000 -0.01876 -0.01876 1.02793 D10 1.29257 0.00014 0.00000 -0.00476 -0.00476 1.28781 D11 -0.49511 0.00006 0.00000 -0.01279 -0.01279 -0.50790 D12 -3.07164 0.00001 0.00000 -0.01534 -0.01535 -3.08698 D13 -3.05406 -0.00004 0.00000 -0.00848 -0.00847 -3.06253 D14 1.44145 -0.00012 0.00000 -0.01651 -0.01650 1.42494 D15 -1.13508 -0.00017 0.00000 -0.01906 -0.01906 -1.15414 D16 0.01258 -0.00014 0.00000 -0.00963 -0.00962 0.00297 D17 -2.95391 -0.00009 0.00000 -0.00623 -0.00622 -2.96013 D18 2.96942 -0.00001 0.00000 -0.00383 -0.00382 2.96560 D19 0.00293 0.00004 0.00000 -0.00042 -0.00043 0.00250 D20 -0.17904 0.00004 0.00000 0.00388 0.00389 -0.17515 D21 2.97956 0.00003 0.00000 0.00389 0.00390 2.98347 D22 -3.13345 -0.00005 0.00000 -0.00124 -0.00124 -3.13469 D23 0.02515 -0.00005 0.00000 -0.00123 -0.00123 0.02392 D24 -2.86906 0.00006 0.00000 0.00759 0.00758 -2.86148 D25 -0.79578 -0.00003 0.00000 -0.00003 -0.00003 -0.79581 D26 0.63010 0.00032 0.00000 0.01110 0.01111 0.64121 D27 0.09153 0.00000 0.00000 0.00381 0.00380 0.09534 D28 2.16481 -0.00009 0.00000 -0.00380 -0.00380 2.16101 D29 -2.69249 0.00026 0.00000 0.00732 0.00733 -2.68516 D30 -0.02858 -0.00002 0.00000 0.00132 0.00132 -0.02726 D31 3.13061 -0.00003 0.00000 0.00040 0.00040 3.13102 D32 -2.99261 0.00006 0.00000 0.00539 0.00540 -2.98721 D33 0.16658 0.00005 0.00000 0.00448 0.00448 0.17106 D34 0.87627 0.00030 0.00000 0.00543 0.00543 0.88170 D35 2.68985 0.00011 0.00000 0.00135 0.00134 2.69120 D36 -1.01283 0.00014 0.00000 0.00181 0.00181 -1.01102 D37 3.06397 0.00007 0.00000 0.00002 0.00004 3.06400 D38 -1.40563 -0.00013 0.00000 -0.00405 -0.00405 -1.40968 D39 1.17487 -0.00009 0.00000 -0.00359 -0.00359 1.17128 D40 -1.29015 0.00008 0.00000 0.00314 0.00313 -1.28702 D41 0.52344 -0.00011 0.00000 -0.00094 -0.00096 0.52248 D42 3.10394 -0.00008 0.00000 -0.00048 -0.00050 3.10344 D43 -0.02839 0.00003 0.00000 0.00202 0.00202 -0.02636 D44 3.11764 0.00005 0.00000 0.00200 0.00200 3.11964 D45 3.13094 0.00003 0.00000 0.00204 0.00204 3.13298 D46 -0.00622 0.00005 0.00000 0.00202 0.00202 -0.00421 D47 0.02674 0.00000 0.00000 -0.00060 -0.00060 0.02614 D48 -3.11889 -0.00004 0.00000 -0.00145 -0.00145 -3.12034 D49 -3.13321 0.00001 0.00000 0.00035 0.00036 -3.13285 D50 0.00435 -0.00002 0.00000 -0.00049 -0.00049 0.00386 D51 0.00215 0.00000 0.00000 -0.00110 -0.00110 0.00105 D52 3.13948 -0.00002 0.00000 -0.00108 -0.00108 3.13840 D53 -3.13556 0.00003 0.00000 -0.00028 -0.00028 -3.13584 D54 0.00177 0.00001 0.00000 -0.00027 -0.00026 0.00150 Item Value Threshold Converged? Maximum Force 0.001182 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.031725 0.001800 NO RMS Displacement 0.006849 0.001200 NO Predicted change in Energy=-2.411033D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.324209 -1.347355 -0.794908 2 6 0 -0.846199 -0.697812 -0.480766 3 6 0 -0.866668 0.759083 -0.397451 4 6 0 0.283680 1.472277 -0.637091 5 1 0 -1.982536 -2.513889 -0.067843 6 1 0 1.055709 -0.975050 -1.505721 7 6 0 -2.014991 -1.426271 -0.005432 8 6 0 -2.053288 1.395695 0.158871 9 1 0 0.373477 2.510479 -0.338957 10 6 0 -3.123091 0.667026 0.559520 11 6 0 -3.103713 -0.778145 0.474796 12 1 0 -2.049792 2.483610 0.224018 13 1 0 -4.019858 1.140533 0.957866 14 1 0 -3.987442 -1.318660 0.812357 15 16 0 1.545494 -0.000586 0.720797 16 1 0 0.441987 -2.409731 -0.614732 17 1 0 1.023890 1.202118 -1.384307 18 8 0 2.891337 0.056845 0.254012 19 8 0 1.074054 -0.095984 2.061054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374934 0.000000 3 C 2.452191 1.459419 0.000000 4 C 2.824335 2.451601 1.374545 0.000000 5 H 2.685237 2.181721 3.473636 4.620530 0.000000 6 H 1.085798 2.178221 2.816206 2.709235 3.696817 7 C 2.470093 1.456939 2.499619 3.752927 1.089891 8 C 3.753200 2.499795 1.456995 2.469988 3.916791 9 H 3.884996 3.435236 2.146805 1.083887 5.555949 10 C 4.216169 2.851178 2.452695 3.699513 3.436956 11 C 3.699567 2.452738 2.851009 4.216055 2.136423 12 H 4.620647 3.473731 2.181742 2.685032 5.006466 13 H 5.304029 3.939707 3.453258 4.601563 4.307848 14 H 4.601572 3.453264 3.939528 5.304028 2.494589 15 S 2.366999 2.765876 2.765159 2.367564 4.402913 16 H 1.083965 2.146634 3.435284 3.885299 2.487619 17 H 2.708644 2.814845 2.178159 1.085923 4.957861 18 O 3.108401 3.883115 3.878163 3.097966 5.519684 19 O 3.206979 3.241977 3.246812 3.219335 4.440857 6 7 8 9 10 6 H 0.000000 7 C 3.447270 0.000000 8 C 4.249372 2.827005 0.000000 9 H 3.738407 4.616711 2.716572 0.000000 10 C 4.942065 2.434943 1.354975 4.053587 0.000000 11 C 4.611075 1.354991 2.434909 4.854698 1.447782 12 H 4.959684 3.916762 1.089869 2.487950 2.136471 13 H 6.025474 3.396456 2.137966 4.781203 1.089532 14 H 5.561019 2.137972 3.396428 5.916540 2.180362 15 S 2.479284 3.903465 3.900845 2.966842 4.718834 16 H 1.796894 2.715728 4.615856 4.928409 4.853358 17 H 2.180783 4.247884 3.447883 1.796552 4.611099 18 O 2.744266 5.132154 5.123563 3.565326 6.053016 19 O 3.673551 3.947433 3.952679 3.611718 4.522478 11 12 13 14 15 11 C 0.000000 12 H 3.436958 0.000000 13 H 2.180367 2.494704 0.000000 14 H 1.089533 4.307887 2.463707 0.000000 15 S 4.720195 4.398193 5.686079 5.688504 0.000000 16 H 4.052300 5.554931 5.914854 4.779839 2.967380 17 H 4.941135 3.698169 5.561381 6.024376 2.479926 18 O 6.056945 5.504984 7.030961 7.037143 1.425652 19 O 4.520541 4.448305 5.356672 5.354710 1.423954 16 17 18 19 16 H 0.000000 17 H 3.738491 0.000000 18 O 3.583020 2.735526 0.000000 19 O 3.593434 3.682132 2.567348 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 0.484915 -1.409484 -0.995586 2 6 0 -0.656908 -0.726899 -0.648076 3 6 0 -0.655386 0.732508 -0.642277 4 6 0 0.486744 1.414840 -0.987727 5 1 0 -1.787499 -2.501451 -0.071333 6 1 0 1.176755 -1.086313 -1.767515 7 6 0 -1.803491 -1.411692 -0.065774 8 6 0 -1.799018 1.415274 -0.051707 9 1 0 0.606336 2.465953 -0.751784 10 6 0 -2.851277 0.724839 0.450295 11 6 0 -2.853837 -0.722920 0.442525 12 1 0 -1.778959 2.504941 -0.045567 13 1 0 -3.716970 1.232065 0.875003 14 1 0 -3.721964 -1.231594 0.860482 15 16 0 1.810489 -0.002444 0.370348 16 1 0 0.600912 -2.462433 -0.765752 17 1 0 1.177617 1.094462 -1.761858 18 8 0 3.126495 0.010169 -0.177786 19 8 0 1.419193 -0.019583 1.739376 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0062671 0.7012708 0.6548387 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 337.7394569959 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002174 0.000492 -0.000265 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.400534583684E-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 -0.000184625 0.000196227 0.000227238 2 6 0.000399381 -0.000270307 -0.000143226 3 6 0.000190555 0.000127797 -0.000190666 4 6 0.000049335 -0.000048372 0.000372793 5 1 -0.000003451 -0.000006651 -0.000002667 6 1 -0.000007875 -0.000023521 -0.000038752 7 6 -0.000031746 -0.000111739 0.000057468 8 6 -0.000003919 0.000078638 0.000038812 9 1 -0.000053195 0.000053212 -0.000031387 10 6 -0.000052027 0.000061866 0.000006556 11 6 -0.000062282 -0.000060823 -0.000041510 12 1 -0.000020327 0.000011155 -0.000027450 13 1 -0.000001822 -0.000001052 0.000012390 14 1 0.000008077 -0.000002022 0.000035760 15 16 -0.000229982 -0.000051824 -0.000208498 16 1 -0.000013533 -0.000002321 -0.000036574 17 1 -0.000048435 0.000030742 -0.000037405 18 8 0.000044855 -0.000088032 -0.000023697 19 8 0.000021017 0.000107029 0.000030815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399381 RMS 0.000117764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329489 RMS 0.000056682 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 15 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 --- -0.05819 0.00389 0.00647 0.00795 0.01102 Eigenvalues --- 0.01170 0.01256 0.01556 0.01780 0.02118 Eigenvalues --- 0.02281 0.02545 0.02691 0.02715 0.03047 Eigenvalues --- 0.03342 0.03591 0.03652 0.04326 0.04439 Eigenvalues --- 0.04673 0.05264 0.05990 0.06779 0.10282 Eigenvalues --- 0.10687 0.10911 0.10990 0.11294 0.11858 Eigenvalues --- 0.14947 0.15385 0.16092 0.23868 0.23927 Eigenvalues --- 0.25077 0.25746 0.26277 0.26407 0.27626 Eigenvalues --- 0.28092 0.31663 0.35137 0.41617 0.45177 Eigenvalues --- 0.47975 0.48649 0.51677 0.53807 0.57495 Eigenvalues --- 0.72462 Eigenvectors required to have negative eigenvalues: R3 R10 D26 D1 D29 1 -0.63390 -0.53687 0.22528 -0.20946 0.18346 D2 A31 A18 A4 D25 1 -0.18230 0.16292 0.12189 0.11951 0.08884 RFO step: Lambda0=4.634249346D-07 Lambda=-5.42073475D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00320753 RMS(Int)= 0.00000974 Iteration 2 RMS(Cart)= 0.00001002 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59825 -0.00033 0.00000 -0.00127 -0.00127 2.59698 R2 2.05186 0.00001 0.00000 0.00002 0.00002 2.05189 R3 4.47298 -0.00012 0.00000 0.00243 0.00243 4.47541 R4 2.04840 -0.00001 0.00000 -0.00020 -0.00020 2.04820 R5 2.75790 0.00021 0.00000 0.00061 0.00061 2.75851 R6 2.75322 0.00013 0.00000 0.00021 0.00021 2.75343 R7 2.59751 -0.00012 0.00000 -0.00047 -0.00047 2.59704 R8 2.75332 0.00009 0.00000 0.00024 0.00024 2.75356 R9 2.04825 0.00004 0.00000 0.00004 0.00004 2.04829 R10 4.47405 -0.00010 0.00000 0.00101 0.00101 4.47506 R11 2.05210 -0.00001 0.00000 0.00000 0.00000 2.05210 R12 2.05959 0.00001 0.00000 0.00000 0.00000 2.05960 R13 2.56056 0.00006 0.00000 -0.00001 -0.00001 2.56056 R14 2.56053 0.00007 0.00000 -0.00006 -0.00006 2.56048 R15 2.05955 0.00001 0.00000 0.00004 0.00004 2.05959 R16 2.73591 0.00010 0.00000 0.00008 0.00008 2.73599 R17 2.05892 0.00001 0.00000 0.00001 0.00001 2.05892 R18 2.05892 0.00001 0.00000 0.00000 0.00000 2.05892 R19 2.69409 0.00005 0.00000 0.00001 0.00001 2.69410 R20 2.69088 0.00001 0.00000 0.00002 0.00002 2.69091 A1 2.16647 0.00001 0.00000 -0.00127 -0.00128 2.16520 A2 1.59491 -0.00004 0.00000 -0.00119 -0.00119 1.59372 A3 2.11475 -0.00001 0.00000 0.00135 0.00135 2.11610 A4 1.44698 0.00003 0.00000 -0.00119 -0.00119 1.44579 A5 1.95161 -0.00001 0.00000 0.00043 0.00043 1.95204 A6 1.97702 0.00005 0.00000 0.00054 0.00054 1.97756 A7 2.09045 0.00007 0.00000 0.00075 0.00075 2.09120 A8 2.11909 -0.00005 0.00000 -0.00064 -0.00064 2.11845 A9 2.05924 -0.00002 0.00000 -0.00010 -0.00010 2.05914 A10 2.09009 0.00002 0.00000 0.00048 0.00048 2.09057 A11 2.05941 -0.00001 0.00000 -0.00027 -0.00027 2.05914 A12 2.11935 -0.00002 0.00000 -0.00037 -0.00037 2.11898 A13 2.11574 0.00005 0.00000 0.00066 0.00066 2.11639 A14 1.59405 -0.00007 0.00000 0.00005 0.00004 1.59410 A15 2.16680 -0.00007 0.00000 -0.00139 -0.00139 2.16541 A16 1.97574 0.00009 0.00000 0.00160 0.00160 1.97734 A17 1.95098 0.00000 0.00000 0.00048 0.00048 1.95146 A18 1.44707 0.00004 0.00000 -0.00126 -0.00126 1.44581 A19 2.04472 0.00001 0.00000 -0.00022 -0.00022 2.04450 A20 2.11888 0.00000 0.00000 0.00018 0.00018 2.11906 A21 2.11946 0.00000 0.00000 0.00003 0.00003 2.11949 A22 2.11876 0.00000 0.00000 0.00028 0.00028 2.11904 A23 2.04470 0.00001 0.00000 -0.00012 -0.00012 2.04458 A24 2.11960 -0.00001 0.00000 -0.00016 -0.00016 2.11944 A25 2.10474 0.00002 0.00000 -0.00001 -0.00001 2.10473 A26 2.12262 -0.00001 0.00000 0.00009 0.00009 2.12271 A27 2.05581 -0.00001 0.00000 -0.00008 -0.00008 2.05573 A28 2.10477 0.00002 0.00000 -0.00005 -0.00005 2.10472 A29 2.12260 -0.00001 0.00000 0.00010 0.00010 2.12270 A30 2.05581 -0.00001 0.00000 -0.00006 -0.00006 2.05575 A31 1.27836 0.00009 0.00000 0.00012 0.00012 1.27848 A32 1.87584 -0.00004 0.00000 -0.00280 -0.00280 1.87304 A33 1.97552 0.00002 0.00000 0.00290 0.00290 1.97843 A34 1.86531 0.00003 0.00000 0.00602 0.00602 1.87133 A35 1.98783 -0.00007 0.00000 -0.00642 -0.00642 1.98142 A36 2.24390 0.00000 0.00000 0.00019 0.00019 2.24409 D1 -0.64514 -0.00003 0.00000 0.00407 0.00407 -0.64107 D2 2.68170 -0.00002 0.00000 0.00402 0.00402 2.68572 D3 0.79238 -0.00003 0.00000 0.00190 0.00190 0.79428 D4 -2.16397 -0.00001 0.00000 0.00185 0.00185 -2.16212 D5 2.85986 0.00000 0.00000 0.00220 0.00220 2.86206 D6 -0.09648 0.00002 0.00000 0.00215 0.00215 -0.09434 D7 -0.88047 0.00002 0.00000 -0.00023 -0.00023 -0.88069 D8 -2.67617 -0.00005 0.00000 -0.00739 -0.00738 -2.68356 D9 1.02793 -0.00003 0.00000 -0.00774 -0.00774 1.02018 D10 1.28781 0.00003 0.00000 -0.00129 -0.00128 1.28653 D11 -0.50790 -0.00003 0.00000 -0.00845 -0.00844 -0.51634 D12 -3.08698 -0.00001 0.00000 -0.00880 -0.00880 -3.09578 D13 -3.06253 0.00003 0.00000 -0.00129 -0.00129 -3.06382 D14 1.42494 -0.00003 0.00000 -0.00845 -0.00845 1.41650 D15 -1.15414 -0.00001 0.00000 -0.00880 -0.00881 -1.16295 D16 0.00297 -0.00002 0.00000 -0.00329 -0.00329 -0.00032 D17 -2.96013 0.00000 0.00000 -0.00225 -0.00225 -2.96238 D18 2.96560 -0.00003 0.00000 -0.00330 -0.00330 2.96231 D19 0.00250 -0.00002 0.00000 -0.00226 -0.00226 0.00024 D20 -0.17515 0.00000 0.00000 0.00083 0.00083 -0.17432 D21 2.98347 0.00001 0.00000 0.00098 0.00098 2.98444 D22 -3.13469 0.00001 0.00000 0.00069 0.00069 -3.13400 D23 0.02392 0.00001 0.00000 0.00084 0.00084 0.02476 D24 -2.86148 -0.00002 0.00000 -0.00037 -0.00037 -2.86186 D25 -0.79581 0.00005 0.00000 0.00184 0.00184 -0.79397 D26 0.64121 0.00005 0.00000 0.00044 0.00044 0.64165 D27 0.09534 -0.00004 0.00000 -0.00144 -0.00144 0.09390 D28 2.16101 0.00004 0.00000 0.00078 0.00078 2.16179 D29 -2.68516 0.00003 0.00000 -0.00062 -0.00062 -2.68578 D30 -0.02726 0.00001 0.00000 0.00236 0.00236 -0.02490 D31 3.13102 0.00002 0.00000 0.00262 0.00262 3.13364 D32 -2.98721 0.00002 0.00000 0.00332 0.00332 -2.98389 D33 0.17106 0.00003 0.00000 0.00359 0.00359 0.17465 D34 0.88170 -0.00005 0.00000 -0.00089 -0.00089 0.88081 D35 2.69120 -0.00008 0.00000 -0.00528 -0.00528 2.68592 D36 -1.01102 -0.00012 0.00000 -0.00523 -0.00523 -1.01626 D37 3.06400 0.00000 0.00000 0.00041 0.00041 3.06441 D38 -1.40968 -0.00003 0.00000 -0.00398 -0.00398 -1.41366 D39 1.17128 -0.00007 0.00000 -0.00394 -0.00394 1.16735 D40 -1.28702 0.00001 0.00000 0.00046 0.00045 -1.28657 D41 0.52248 -0.00001 0.00000 -0.00394 -0.00394 0.51854 D42 3.10344 -0.00005 0.00000 -0.00389 -0.00389 3.09955 D43 -0.02636 0.00000 0.00000 0.00061 0.00061 -0.02575 D44 3.11964 0.00001 0.00000 0.00122 0.00122 3.12086 D45 3.13298 0.00000 0.00000 0.00077 0.00077 3.13375 D46 -0.00421 0.00002 0.00000 0.00138 0.00138 -0.00283 D47 0.02614 0.00000 0.00000 -0.00094 -0.00094 0.02519 D48 -3.12034 -0.00001 0.00000 -0.00117 -0.00117 -3.12151 D49 -3.13285 0.00000 0.00000 -0.00122 -0.00122 -3.13407 D50 0.00386 -0.00002 0.00000 -0.00144 -0.00144 0.00241 D51 0.00105 -0.00001 0.00000 -0.00058 -0.00058 0.00046 D52 3.13840 -0.00002 0.00000 -0.00117 -0.00117 3.13722 D53 -3.13584 0.00001 0.00000 -0.00037 -0.00037 -3.13621 D54 0.00150 -0.00001 0.00000 -0.00095 -0.00095 0.00055 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.020811 0.001800 NO RMS Displacement 0.003208 0.001200 NO Predicted change in Energy=-2.478898D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323413 -1.347266 -0.797398 2 6 0 -0.845676 -0.697512 -0.481732 3 6 0 -0.866466 0.759694 -0.398269 4 6 0 0.283704 1.473474 -0.635574 5 1 0 -1.980635 -2.513910 -0.066635 6 1 0 1.054943 -0.972451 -1.506879 7 6 0 -2.013708 -1.426285 -0.004666 8 6 0 -2.053897 1.395752 0.157283 9 1 0 0.372888 2.511796 -0.337605 10 6 0 -3.122803 0.666693 0.559515 11 6 0 -3.102346 -0.778593 0.476327 12 1 0 -2.051803 2.483816 0.220280 13 1 0 -4.019602 1.139831 0.958234 14 1 0 -3.984987 -1.319442 0.816190 15 16 0 1.545050 -0.001741 0.721132 16 1 0 0.441630 -2.409904 -0.619707 17 1 0 1.024433 1.202923 -1.382138 18 8 0 2.892215 0.045832 0.257045 19 8 0 1.069904 -0.088523 2.060679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374261 0.000000 3 C 2.452427 1.459743 0.000000 4 C 2.825657 2.452009 1.374295 0.000000 5 H 2.683973 2.181683 3.473880 4.620623 0.000000 6 H 1.085811 2.176895 2.814455 2.708603 3.696638 7 C 2.469170 1.457052 2.499918 3.752965 1.089892 8 C 3.753287 2.499979 1.457121 2.469624 3.916754 9 H 3.886672 3.435889 2.146984 1.083906 5.556098 10 C 4.215880 2.851414 2.452969 3.699112 3.436982 11 C 3.698863 2.452960 2.851386 4.215859 2.136439 12 H 4.621094 3.473963 2.181794 2.684748 5.006461 13 H 5.303742 3.939942 3.453531 4.601086 4.307850 14 H 4.600734 3.453501 3.939910 5.303746 2.494707 15 S 2.368283 2.765239 2.765547 2.368101 4.400230 16 H 1.083858 2.146737 3.436059 3.886620 2.486780 17 H 2.708655 2.814194 2.177142 1.085925 4.957402 18 O 3.106657 3.882034 3.881587 3.104716 5.513776 19 O 3.210963 3.241013 3.242750 3.213677 4.440017 6 7 8 9 10 6 H 0.000000 7 C 3.446626 0.000000 8 C 4.247671 2.826965 0.000000 9 H 3.737965 4.616835 2.716571 0.000000 10 C 4.940682 2.434943 1.354946 4.053281 0.000000 11 C 4.610178 1.354988 2.434914 4.854523 1.447822 12 H 4.957897 3.916751 1.089889 2.488202 2.136366 13 H 6.024080 3.396431 2.137993 4.780738 1.089535 14 H 5.560391 2.138027 3.396402 5.916139 2.180361 15 S 2.479216 3.901392 3.901709 2.968629 4.718239 16 H 1.797080 2.715597 4.616750 4.930257 4.853987 17 H 2.179162 4.247406 3.447189 1.796860 4.610545 18 O 2.742973 5.128713 5.127989 3.575136 6.054536 19 O 3.675462 3.945112 3.947673 3.605448 4.516928 11 12 13 14 15 11 C 0.000000 12 H 3.436933 0.000000 13 H 2.180354 2.494615 0.000000 14 H 1.089532 4.307793 2.463615 0.000000 15 S 4.718232 4.400705 5.685487 5.685655 0.000000 16 H 4.052436 5.556193 5.915498 4.779733 2.968944 17 H 4.940708 3.697520 5.560900 6.024056 2.479113 18 O 6.054959 5.512571 7.032903 7.033671 1.425656 19 O 4.515976 4.443991 5.350450 5.349377 1.423966 16 17 18 19 16 H 0.000000 17 H 3.738112 0.000000 18 O 3.578366 2.741239 0.000000 19 O 3.601111 3.677347 2.567482 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 0.485409 -1.411561 -0.994167 2 6 0 -0.655613 -0.728762 -0.647112 3 6 0 -0.655760 0.730979 -0.645388 4 6 0 0.485673 1.414093 -0.990600 5 1 0 -1.782998 -2.502911 -0.063040 6 1 0 1.177024 -1.087401 -1.765903 7 6 0 -1.800650 -1.413164 -0.061037 8 6 0 -1.800844 1.413799 -0.057391 9 1 0 0.603682 2.466116 -0.757846 10 6 0 -2.851433 0.723525 0.448240 11 6 0 -2.851474 -0.724296 0.446134 12 1 0 -1.783329 2.503546 -0.056474 13 1 0 -3.717579 1.230823 0.871945 14 1 0 -3.717871 -1.232788 0.867881 15 16 0 1.810286 -0.000426 0.370444 16 1 0 0.602695 -2.464138 -0.763786 17 1 0 1.177337 1.091759 -1.763217 18 8 0 3.127612 0.002121 -0.174662 19 8 0 1.415465 -0.005355 1.738571 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0055820 0.7015512 0.6550716 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 337.7501552348 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001725 0.000120 -0.000263 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.400321200669E-02 A.U. after 15 cycles NFock= 14 Conv=0.96D-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 0.000051469 0.000151704 -0.000035526 2 6 0.000019817 -0.000139352 -0.000041182 3 6 0.000100416 0.000129450 0.000015538 4 6 0.000016856 -0.000061773 -0.000052169 5 1 -0.000010459 -0.000009498 0.000013718 6 1 0.000094974 -0.000108729 -0.000069724 7 6 -0.000207511 -0.000072920 0.000065049 8 6 -0.000084914 0.000074571 0.000041819 9 1 -0.000053736 -0.000002812 0.000004775 10 6 -0.000000649 0.000112451 0.000000091 11 6 0.000041858 -0.000142005 -0.000017323 12 1 0.000005164 0.000005820 0.000007297 13 1 -0.000007076 0.000006200 -0.000011266 14 1 0.000000104 -0.000006112 0.000002389 15 16 -0.000016116 -0.000038727 0.000114110 16 1 -0.000017127 -0.000020248 -0.000005195 17 1 0.000045862 0.000098368 -0.000022787 18 8 -0.000021766 -0.000005728 -0.000054632 19 8 0.000042833 0.000029340 0.000045018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207511 RMS 0.000066191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206459 RMS 0.000041187 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 15 16 17 18 19 20 21 22 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 --- -0.05823 0.00508 0.00663 0.00711 0.01054 Eigenvalues --- 0.01171 0.01243 0.01538 0.01767 0.02111 Eigenvalues --- 0.02277 0.02539 0.02689 0.02715 0.03046 Eigenvalues --- 0.03263 0.03595 0.03680 0.04298 0.04427 Eigenvalues --- 0.04676 0.05263 0.06017 0.06754 0.10294 Eigenvalues --- 0.10711 0.10914 0.10996 0.11299 0.11884 Eigenvalues --- 0.14949 0.15384 0.16096 0.23869 0.23932 Eigenvalues --- 0.25076 0.25741 0.26277 0.26407 0.27625 Eigenvalues --- 0.28092 0.31740 0.35144 0.41615 0.45178 Eigenvalues --- 0.47974 0.48710 0.51678 0.53813 0.57494 Eigenvalues --- 0.72420 Eigenvectors required to have negative eigenvalues: R3 R10 D26 D1 D2 1 -0.63727 -0.53490 0.22107 -0.21683 -0.18749 D29 A31 A4 A18 D25 1 0.17884 0.16378 0.12130 0.11611 0.09120 RFO step: Lambda0=5.614005105D-08 Lambda=-2.83067668D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00210764 RMS(Int)= 0.00000351 Iteration 2 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59698 0.00010 0.00000 0.00001 0.00001 2.59699 R2 2.05189 0.00007 0.00000 0.00016 0.00016 2.05205 R3 4.47541 0.00006 0.00000 0.00102 0.00102 4.47642 R4 2.04820 0.00002 0.00000 0.00026 0.00026 2.04846 R5 2.75851 0.00017 0.00000 0.00005 0.00005 2.75856 R6 2.75343 0.00021 0.00000 0.00044 0.00044 2.75387 R7 2.59704 0.00001 0.00000 0.00027 0.00027 2.59731 R8 2.75356 0.00011 0.00000 0.00032 0.00032 2.75388 R9 2.04829 -0.00001 0.00000 0.00021 0.00021 2.04850 R10 4.47506 0.00006 0.00000 -0.00097 -0.00097 4.47409 R11 2.05210 0.00002 0.00000 -0.00006 -0.00006 2.05204 R12 2.05960 0.00001 0.00000 0.00001 0.00001 2.05961 R13 2.56056 -0.00004 0.00000 -0.00020 -0.00020 2.56036 R14 2.56048 0.00002 0.00000 -0.00006 -0.00006 2.56041 R15 2.05959 0.00001 0.00000 0.00002 0.00002 2.05961 R16 2.73599 0.00015 0.00000 0.00031 0.00031 2.73629 R17 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R18 2.05892 0.00000 0.00000 0.00001 0.00001 2.05892 R19 2.69410 0.00000 0.00000 0.00010 0.00010 2.69420 R20 2.69091 0.00003 0.00000 -0.00003 -0.00003 2.69088 A1 2.16520 0.00007 0.00000 0.00189 0.00189 2.16709 A2 1.59372 0.00000 0.00000 0.00046 0.00046 1.59418 A3 2.11610 -0.00003 0.00000 -0.00075 -0.00075 2.11535 A4 1.44579 0.00004 0.00000 -0.00038 -0.00038 1.44541 A5 1.95204 -0.00005 0.00000 -0.00135 -0.00135 1.95069 A6 1.97756 0.00001 0.00000 0.00100 0.00100 1.97856 A7 2.09120 -0.00006 0.00000 -0.00021 -0.00021 2.09099 A8 2.11845 0.00008 0.00000 0.00024 0.00024 2.11869 A9 2.05914 -0.00002 0.00000 0.00001 0.00001 2.05915 A10 2.09057 0.00002 0.00000 0.00057 0.00057 2.09114 A11 2.05914 -0.00001 0.00000 -0.00008 -0.00008 2.05906 A12 2.11898 -0.00001 0.00000 -0.00050 -0.00050 2.11848 A13 2.11639 -0.00003 0.00000 -0.00122 -0.00122 2.11518 A14 1.59410 -0.00001 0.00000 0.00060 0.00060 1.59470 A15 2.16541 0.00005 0.00000 0.00137 0.00137 2.16678 A16 1.97734 0.00002 0.00000 0.00026 0.00026 1.97760 A17 1.95146 -0.00002 0.00000 -0.00060 -0.00060 1.95086 A18 1.44581 0.00003 0.00000 0.00090 0.00090 1.44671 A19 2.04450 0.00002 0.00000 0.00004 0.00004 2.04454 A20 2.11906 -0.00002 0.00000 -0.00002 -0.00002 2.11904 A21 2.11949 -0.00001 0.00000 -0.00002 -0.00002 2.11948 A22 2.11904 -0.00001 0.00000 0.00002 0.00002 2.11905 A23 2.04458 0.00000 0.00000 -0.00002 -0.00002 2.04457 A24 2.11944 0.00001 0.00000 0.00000 0.00000 2.11944 A25 2.10473 0.00003 0.00000 0.00002 0.00002 2.10475 A26 2.12271 -0.00002 0.00000 0.00002 0.00002 2.12272 A27 2.05573 -0.00001 0.00000 -0.00003 -0.00003 2.05570 A28 2.10472 0.00002 0.00000 0.00002 0.00002 2.10474 A29 2.12270 -0.00002 0.00000 0.00004 0.00004 2.12274 A30 2.05575 -0.00001 0.00000 -0.00005 -0.00005 2.05570 A31 1.27848 0.00001 0.00000 0.00027 0.00027 1.27875 A32 1.87304 -0.00004 0.00000 -0.00310 -0.00310 1.86994 A33 1.97843 0.00004 0.00000 0.00391 0.00391 1.98234 A34 1.87133 -0.00003 0.00000 -0.00131 -0.00131 1.87002 A35 1.98142 0.00001 0.00000 0.00062 0.00062 1.98204 A36 2.24409 0.00001 0.00000 -0.00026 -0.00025 2.24384 D1 -0.64107 -0.00004 0.00000 -0.00047 -0.00047 -0.64154 D2 2.68572 -0.00003 0.00000 -0.00076 -0.00076 2.68496 D3 0.79428 0.00001 0.00000 -0.00075 -0.00075 0.79353 D4 -2.16212 0.00001 0.00000 -0.00103 -0.00103 -2.16315 D5 2.86206 0.00000 0.00000 0.00054 0.00054 2.86260 D6 -0.09434 0.00001 0.00000 0.00025 0.00025 -0.09409 D7 -0.88069 -0.00003 0.00000 0.00064 0.00064 -0.88005 D8 -2.68356 -0.00001 0.00000 0.00125 0.00125 -2.68231 D9 1.02018 -0.00002 0.00000 0.00076 0.00076 1.02094 D10 1.28653 0.00004 0.00000 0.00251 0.00251 1.28903 D11 -0.51634 0.00006 0.00000 0.00312 0.00311 -0.51323 D12 -3.09578 0.00005 0.00000 0.00262 0.00262 -3.09316 D13 -3.06382 0.00000 0.00000 0.00091 0.00091 -3.06291 D14 1.41650 0.00002 0.00000 0.00152 0.00152 1.41801 D15 -1.16295 0.00001 0.00000 0.00103 0.00103 -1.16192 D16 -0.00032 0.00000 0.00000 -0.00032 -0.00032 -0.00064 D17 -2.96238 -0.00001 0.00000 -0.00023 -0.00023 -2.96261 D18 2.96231 0.00001 0.00000 -0.00002 -0.00002 2.96229 D19 0.00024 0.00000 0.00000 0.00008 0.00008 0.00032 D20 -0.17432 0.00000 0.00000 0.00083 0.00083 -0.17349 D21 2.98444 -0.00001 0.00000 0.00092 0.00092 2.98537 D22 -3.13400 0.00001 0.00000 0.00057 0.00057 -3.13343 D23 0.02476 0.00001 0.00000 0.00066 0.00066 0.02542 D24 -2.86186 -0.00002 0.00000 0.00038 0.00038 -2.86147 D25 -0.79397 -0.00001 0.00000 0.00069 0.00069 -0.79328 D26 0.64165 0.00002 0.00000 0.00210 0.00210 0.64375 D27 0.09390 -0.00001 0.00000 0.00034 0.00034 0.09424 D28 2.16179 0.00000 0.00000 0.00064 0.00064 2.16243 D29 -2.68578 0.00003 0.00000 0.00205 0.00205 -2.68373 D30 -0.02490 0.00000 0.00000 -0.00090 -0.00090 -0.02580 D31 3.13364 0.00000 0.00000 -0.00075 -0.00075 3.13289 D32 -2.98389 -0.00002 0.00000 -0.00092 -0.00092 -2.98480 D33 0.17465 -0.00001 0.00000 -0.00077 -0.00077 0.17388 D34 0.88081 0.00003 0.00000 -0.00108 -0.00108 0.87973 D35 2.68592 0.00000 0.00000 -0.00403 -0.00403 2.68189 D36 -1.01626 -0.00002 0.00000 -0.00539 -0.00539 -1.02164 D37 3.06441 -0.00001 0.00000 -0.00205 -0.00205 3.06236 D38 -1.41366 -0.00004 0.00000 -0.00501 -0.00501 -1.41867 D39 1.16735 -0.00005 0.00000 -0.00636 -0.00636 1.16099 D40 -1.28657 -0.00002 0.00000 -0.00233 -0.00233 -1.28889 D41 0.51854 -0.00005 0.00000 -0.00528 -0.00528 0.51326 D42 3.09955 -0.00006 0.00000 -0.00663 -0.00663 3.09292 D43 -0.02575 0.00000 0.00000 -0.00061 -0.00061 -0.02636 D44 3.12086 0.00000 0.00000 -0.00045 -0.00045 3.12041 D45 3.13375 -0.00001 0.00000 -0.00051 -0.00051 3.13323 D46 -0.00283 -0.00001 0.00000 -0.00035 -0.00035 -0.00318 D47 0.02519 0.00001 0.00000 0.00099 0.00099 0.02619 D48 -3.12151 0.00001 0.00000 0.00086 0.00086 -3.12065 D49 -3.13407 0.00000 0.00000 0.00084 0.00084 -3.13323 D50 0.00241 0.00000 0.00000 0.00070 0.00070 0.00311 D51 0.00046 -0.00001 0.00000 -0.00023 -0.00023 0.00023 D52 3.13722 -0.00001 0.00000 -0.00038 -0.00038 3.13684 D53 -3.13621 -0.00001 0.00000 -0.00010 -0.00010 -3.13631 D54 0.00055 -0.00001 0.00000 -0.00025 -0.00025 0.00030 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.011914 0.001800 NO RMS Displacement 0.002107 0.001200 NO Predicted change in Energy=-1.387237D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323282 -1.347710 -0.796707 2 6 0 -0.845859 -0.697975 -0.481169 3 6 0 -0.866341 0.759253 -0.397597 4 6 0 0.283849 1.473516 -0.634177 5 1 0 -1.981427 -2.514297 -0.066162 6 1 0 1.055975 -0.974644 -1.506042 7 6 0 -2.014466 -1.426640 -0.004639 8 6 0 -2.054027 1.395519 0.157614 9 1 0 0.371465 2.511773 -0.335107 10 6 0 -3.123606 0.666701 0.558382 11 6 0 -3.103387 -0.778748 0.475146 12 1 0 -2.051473 2.483547 0.221391 13 1 0 -4.020782 1.140000 0.956056 14 1 0 -3.986496 -1.319367 0.814170 15 16 0 1.546167 -0.001446 0.721002 16 1 0 0.440537 -2.410638 -0.619262 17 1 0 1.024933 1.205587 -1.381289 18 8 0 2.891702 0.044478 0.251891 19 8 0 1.076208 -0.084725 2.062582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374267 0.000000 3 C 2.452302 1.459767 0.000000 4 C 2.826179 2.452555 1.374438 0.000000 5 H 2.684456 2.181919 3.474104 4.621339 0.000000 6 H 1.085897 2.178046 2.816088 2.711054 3.697242 7 C 2.469548 1.457284 2.500148 3.753595 1.089897 8 C 3.753350 2.500087 1.457289 2.469551 3.916888 9 H 3.887288 3.435942 2.146484 1.084019 5.556061 10 C 4.216059 2.851515 2.453101 3.699175 3.437059 11 C 3.699107 2.453059 2.851580 4.216238 2.136338 12 H 4.621094 3.474072 2.181942 2.684378 5.006600 13 H 5.303939 3.940039 3.453670 4.601078 4.307875 14 H 4.601077 3.453640 3.940102 5.304125 2.494623 15 S 2.368822 2.766253 2.765886 2.367587 4.402041 16 H 1.083998 2.146415 3.435881 3.887342 2.486478 17 H 2.711710 2.816669 2.178022 1.085895 4.960372 18 O 3.103954 3.880461 3.880159 3.102928 5.513246 19 O 3.215209 3.246704 3.246272 3.213791 4.447865 6 7 8 9 10 6 H 0.000000 7 C 3.447625 0.000000 8 C 4.249417 2.827097 0.000000 9 H 3.740955 4.616598 2.715108 0.000000 10 C 4.942141 2.435007 1.354913 4.051929 0.000000 11 C 4.611267 1.354883 2.435041 4.853724 1.447985 12 H 4.959772 3.916889 1.089898 2.486185 2.136343 13 H 6.025538 3.396451 2.137971 4.779194 1.089533 14 H 5.561360 2.137956 3.396484 5.915259 2.180475 15 S 2.479340 3.903312 3.902604 2.968428 4.720132 16 H 1.796447 2.715337 4.616625 4.931090 4.853862 17 H 2.184017 4.249909 3.447360 1.796563 4.611192 18 O 2.738399 5.128400 5.127811 3.575431 6.055166 19 O 3.677967 3.953025 3.952012 3.603801 4.523903 11 12 13 14 15 11 C 0.000000 12 H 3.437075 0.000000 13 H 2.180477 2.494600 0.000000 14 H 1.089535 4.307883 2.463695 0.000000 15 S 4.720487 4.400888 5.687624 5.688229 0.000000 16 H 4.052184 5.556065 5.915406 4.779562 2.970343 17 H 4.942364 3.696761 5.561180 6.025765 2.479564 18 O 6.055464 5.512256 7.034092 7.034617 1.425707 19 O 4.524449 4.446166 5.357580 5.358530 1.423950 16 17 18 19 16 H 0.000000 17 H 3.741562 0.000000 18 O 3.576970 2.738663 0.000000 19 O 3.606417 3.678013 2.567356 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 0.484541 -1.414221 -0.990292 2 6 0 -0.656409 -0.730548 -0.644701 3 6 0 -0.656017 0.729219 -0.645938 4 6 0 0.485566 1.411957 -0.991968 5 1 0 -1.784637 -2.503218 -0.056899 6 1 0 1.177298 -1.093535 -1.762574 7 6 0 -1.802114 -1.413462 -0.057619 8 6 0 -1.801224 1.413634 -0.059620 9 1 0 0.602255 2.464467 -0.760227 10 6 0 -2.852638 0.724746 0.446097 11 6 0 -2.853146 -0.723239 0.446991 12 1 0 -1.783034 2.503380 -0.060229 13 1 0 -3.719111 1.233168 0.867776 14 1 0 -3.720105 -1.230527 0.869042 15 16 0 1.810942 0.000229 0.370336 16 1 0 0.600702 -2.466623 -0.757891 17 1 0 1.177472 1.090482 -1.764683 18 8 0 3.126281 -0.000483 -0.179686 19 8 0 1.421560 0.001760 1.740012 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053755 0.7010500 0.6545874 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 337.7075475068 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001205 -0.000240 0.000064 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.400186545170E-02 A.U. after 13 cycles NFock= 12 Conv=0.47D-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 -0.000012024 -0.000021134 -0.000008789 2 6 0.000083478 -0.000038108 -0.000063436 3 6 0.000125440 0.000130006 0.000048122 4 6 -0.000126279 -0.000041374 -0.000013369 5 1 0.000002548 0.000000187 -0.000001964 6 1 -0.000020722 0.000000109 0.000000077 7 6 0.000003341 -0.000038683 -0.000018234 8 6 -0.000006115 0.000018967 -0.000002101 9 1 -0.000005967 -0.000011269 0.000003513 10 6 -0.000000017 0.000005209 0.000003696 11 6 -0.000020346 0.000009500 0.000015373 12 1 0.000001269 -0.000001451 -0.000006238 13 1 -0.000001956 -0.000001206 -0.000002613 14 1 0.000000553 0.000000979 0.000004587 15 16 -0.000012456 -0.000010307 0.000030498 16 1 -0.000001555 0.000007488 0.000026612 17 1 0.000003489 -0.000012240 0.000015954 18 8 0.000000705 0.000003114 -0.000031925 19 8 -0.000013387 0.000000213 0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130006 RMS 0.000035836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138044 RMS 0.000018460 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 15 16 17 18 19 20 21 22 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 --- -0.05757 0.00486 0.00624 0.00677 0.01033 Eigenvalues --- 0.01182 0.01243 0.01552 0.01745 0.02116 Eigenvalues --- 0.02297 0.02544 0.02687 0.02715 0.03050 Eigenvalues --- 0.03204 0.03600 0.03671 0.04309 0.04399 Eigenvalues --- 0.04679 0.05259 0.06031 0.06780 0.10297 Eigenvalues --- 0.10725 0.10919 0.11007 0.11320 0.11898 Eigenvalues --- 0.14952 0.15384 0.16102 0.23872 0.23936 Eigenvalues --- 0.25085 0.25741 0.26279 0.26407 0.27626 Eigenvalues --- 0.28092 0.31796 0.35238 0.41629 0.45178 Eigenvalues --- 0.47976 0.48831 0.51681 0.53825 0.57491 Eigenvalues --- 0.72401 Eigenvectors required to have negative eigenvalues: R3 R10 D26 D1 D2 1 -0.63164 -0.54063 0.22305 -0.21703 -0.18643 D29 A31 A4 A18 D25 1 0.17570 0.16218 0.12113 0.11683 0.09027 RFO step: Lambda0=2.452874483D-09 Lambda=-2.56446721D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044339 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59699 -0.00005 0.00000 -0.00003 -0.00003 2.59696 R2 2.05205 -0.00001 0.00000 -0.00006 -0.00006 2.05199 R3 4.47642 -0.00001 0.00000 -0.00081 -0.00081 4.47561 R4 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R5 2.75856 0.00007 0.00000 0.00014 0.00014 2.75870 R6 2.75387 0.00002 0.00000 0.00004 0.00004 2.75391 R7 2.59731 -0.00014 0.00000 -0.00039 -0.00039 2.59692 R8 2.75388 0.00001 0.00000 0.00003 0.00003 2.75391 R9 2.04850 -0.00001 0.00000 -0.00002 -0.00002 2.04848 R10 4.47409 0.00000 0.00000 0.00039 0.00039 4.47448 R11 2.05204 -0.00001 0.00000 -0.00002 -0.00002 2.05203 R12 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R13 2.56036 0.00004 0.00000 0.00007 0.00007 2.56043 R14 2.56041 0.00001 0.00000 0.00000 0.00000 2.56042 R15 2.05961 0.00000 0.00000 -0.00001 -0.00001 2.05960 R16 2.73629 0.00001 0.00000 -0.00001 -0.00001 2.73628 R17 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R18 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R19 2.69420 0.00001 0.00000 0.00002 0.00002 2.69422 R20 2.69088 0.00000 0.00000 -0.00003 -0.00003 2.69085 A1 2.16709 -0.00002 0.00000 -0.00014 -0.00014 2.16695 A2 1.59418 -0.00003 0.00000 -0.00003 -0.00003 1.59415 A3 2.11535 0.00002 0.00000 -0.00011 -0.00011 2.11523 A4 1.44541 0.00002 0.00000 0.00029 0.00029 1.44570 A5 1.95069 0.00000 0.00000 0.00029 0.00029 1.95098 A6 1.97856 0.00000 0.00000 -0.00035 -0.00035 1.97821 A7 2.09099 0.00002 0.00000 0.00036 0.00036 2.09135 A8 2.11869 -0.00001 0.00000 -0.00032 -0.00032 2.11838 A9 2.05915 -0.00001 0.00000 -0.00008 -0.00008 2.05907 A10 2.09114 0.00000 0.00000 0.00000 0.00000 2.09114 A11 2.05906 0.00001 0.00000 0.00003 0.00003 2.05910 A12 2.11848 -0.00001 0.00000 0.00003 0.00003 2.11851 A13 2.11518 0.00000 0.00000 -0.00009 -0.00009 2.11509 A14 1.59470 -0.00001 0.00000 -0.00012 -0.00012 1.59458 A15 2.16678 0.00000 0.00000 0.00019 0.00019 2.16696 A16 1.97760 0.00000 0.00000 0.00025 0.00025 1.97785 A17 1.95086 0.00001 0.00000 0.00009 0.00009 1.95095 A18 1.44671 0.00000 0.00000 -0.00065 -0.00065 1.44606 A19 2.04454 0.00000 0.00000 -0.00003 -0.00003 2.04451 A20 2.11904 -0.00001 0.00000 0.00003 0.00003 2.11907 A21 2.11948 0.00001 0.00000 0.00000 0.00000 2.11947 A22 2.11905 0.00000 0.00000 0.00001 0.00001 2.11907 A23 2.04457 0.00000 0.00000 -0.00006 -0.00006 2.04451 A24 2.11944 0.00001 0.00000 0.00005 0.00005 2.11948 A25 2.10475 0.00001 0.00000 0.00000 0.00000 2.10475 A26 2.12272 0.00000 0.00000 0.00002 0.00002 2.12274 A27 2.05570 -0.00001 0.00000 -0.00002 -0.00002 2.05568 A28 2.10474 0.00001 0.00000 0.00001 0.00001 2.10475 A29 2.12274 0.00000 0.00000 0.00000 0.00000 2.12274 A30 2.05570 -0.00001 0.00000 -0.00001 -0.00001 2.05568 A31 1.27875 0.00001 0.00000 0.00028 0.00028 1.27902 A32 1.86994 -0.00002 0.00000 -0.00055 -0.00055 1.86940 A33 1.98234 0.00000 0.00000 0.00019 0.00019 1.98252 A34 1.87002 -0.00001 0.00000 -0.00057 -0.00057 1.86945 A35 1.98204 -0.00001 0.00000 0.00027 0.00027 1.98231 A36 2.24384 0.00002 0.00000 0.00031 0.00031 2.24415 D1 -0.64154 0.00000 0.00000 -0.00056 -0.00056 -0.64210 D2 2.68496 0.00000 0.00000 -0.00035 -0.00035 2.68460 D3 0.79353 0.00000 0.00000 -0.00023 -0.00023 0.79330 D4 -2.16315 0.00000 0.00000 -0.00002 -0.00002 -2.16317 D5 2.86260 -0.00002 0.00000 -0.00072 -0.00072 2.86187 D6 -0.09409 -0.00001 0.00000 -0.00051 -0.00051 -0.09460 D7 -0.88005 0.00002 0.00000 0.00041 0.00041 -0.87964 D8 -2.68231 0.00002 0.00000 0.00082 0.00082 -2.68149 D9 1.02094 0.00001 0.00000 0.00077 0.00077 1.02171 D10 1.28903 0.00000 0.00000 0.00025 0.00025 1.28929 D11 -0.51323 0.00000 0.00000 0.00067 0.00067 -0.51256 D12 -3.09316 -0.00001 0.00000 0.00062 0.00062 -3.09254 D13 -3.06291 0.00001 0.00000 0.00067 0.00067 -3.06224 D14 1.41801 0.00002 0.00000 0.00109 0.00109 1.41910 D15 -1.16192 0.00000 0.00000 0.00104 0.00104 -1.16088 D16 -0.00064 0.00001 0.00000 0.00023 0.00023 -0.00041 D17 -2.96261 0.00000 0.00000 -0.00015 -0.00015 -2.96275 D18 2.96229 0.00000 0.00000 0.00000 0.00000 2.96229 D19 0.00032 -0.00001 0.00000 -0.00038 -0.00038 -0.00006 D20 -0.17349 0.00000 0.00000 -0.00015 -0.00015 -0.17364 D21 2.98537 0.00000 0.00000 -0.00021 -0.00021 2.98516 D22 -3.13343 0.00000 0.00000 0.00001 0.00001 -3.13342 D23 0.02542 0.00000 0.00000 -0.00005 -0.00005 0.02538 D24 -2.86147 0.00000 0.00000 0.00003 0.00003 -2.86144 D25 -0.79328 -0.00001 0.00000 0.00022 0.00022 -0.79306 D26 0.64375 -0.00002 0.00000 -0.00067 -0.00067 0.64308 D27 0.09424 0.00001 0.00000 0.00042 0.00042 0.09465 D28 2.16243 0.00000 0.00000 0.00061 0.00061 2.16304 D29 -2.68373 -0.00001 0.00000 -0.00028 -0.00028 -2.68401 D30 -0.02580 0.00001 0.00000 0.00052 0.00052 -0.02528 D31 3.13289 0.00001 0.00000 0.00058 0.00058 3.13347 D32 -2.98480 0.00000 0.00000 0.00014 0.00014 -2.98466 D33 0.17388 0.00000 0.00000 0.00020 0.00020 0.17408 D34 0.87973 0.00001 0.00000 -0.00012 -0.00012 0.87961 D35 2.68189 0.00000 0.00000 -0.00051 -0.00051 2.68138 D36 -1.02164 0.00001 0.00000 -0.00038 -0.00038 -1.02202 D37 3.06236 0.00001 0.00000 -0.00021 -0.00021 3.06216 D38 -1.41867 -0.00001 0.00000 -0.00059 -0.00059 -1.41926 D39 1.16099 0.00000 0.00000 -0.00046 -0.00046 1.16052 D40 -1.28889 0.00001 0.00000 -0.00037 -0.00037 -1.28926 D41 0.51326 -0.00001 0.00000 -0.00075 -0.00075 0.51251 D42 3.09292 0.00000 0.00000 -0.00063 -0.00063 3.09229 D43 -0.02636 0.00001 0.00000 0.00034 0.00034 -0.02602 D44 3.12041 0.00000 0.00000 0.00031 0.00031 3.12071 D45 3.13323 0.00000 0.00000 0.00029 0.00029 3.13352 D46 -0.00318 0.00000 0.00000 0.00025 0.00025 -0.00293 D47 0.02619 0.00000 0.00000 -0.00024 -0.00024 0.02595 D48 -3.12065 0.00000 0.00000 -0.00016 -0.00016 -3.12081 D49 -3.13323 0.00000 0.00000 -0.00030 -0.00030 -3.13353 D50 0.00311 0.00000 0.00000 -0.00021 -0.00021 0.00290 D51 0.00023 0.00000 0.00000 -0.00021 -0.00021 0.00003 D52 3.13684 0.00000 0.00000 -0.00017 -0.00017 3.13667 D53 -3.13631 -0.00001 0.00000 -0.00029 -0.00029 -3.13660 D54 0.00030 0.00000 0.00000 -0.00025 -0.00025 0.00005 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002229 0.001800 NO RMS Displacement 0.000443 0.001200 YES Predicted change in Energy=-1.269936D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323351 -1.347817 -0.796513 2 6 0 -0.845662 -0.697776 -0.481204 3 6 0 -0.866271 0.759513 -0.397447 4 6 0 0.283687 1.473794 -0.633897 5 1 0 -1.981189 -2.514160 -0.066365 6 1 0 1.055954 -0.975060 -1.506051 7 6 0 -2.014277 -1.426514 -0.004735 8 6 0 -2.054203 1.395678 0.157394 9 1 0 0.371135 2.512003 -0.334645 10 6 0 -3.123678 0.666745 0.558232 11 6 0 -3.103237 -0.778705 0.475178 12 1 0 -2.051878 2.483725 0.220761 13 1 0 -4.020973 1.139943 0.955758 14 1 0 -3.986211 -1.319413 0.814403 15 16 0 1.546090 -0.001806 0.720868 16 1 0 0.440393 -2.410666 -0.618427 17 1 0 1.025194 1.205851 -1.380572 18 8 0 2.891269 0.044224 0.250711 19 8 0 1.076763 -0.085374 2.062634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374250 0.000000 3 C 2.452609 1.459840 0.000000 4 C 2.826572 2.452440 1.374230 0.000000 5 H 2.684097 2.181918 3.474132 4.621205 0.000000 6 H 1.085864 2.177921 2.816503 2.711814 3.696724 7 C 2.469334 1.457307 2.500171 3.753435 1.089893 8 C 3.753594 2.500186 1.457306 2.469408 3.916916 9 H 3.887649 3.435805 2.146238 1.084010 5.555873 10 C 4.216135 2.851614 2.453124 3.699005 3.437086 11 C 3.698999 2.453133 2.851598 4.216047 2.136368 12 H 4.621393 3.474142 2.181915 2.684262 5.006625 13 H 5.304013 3.940137 3.453700 4.600930 4.307891 14 H 4.600889 3.453706 3.940120 5.303924 2.494652 15 S 2.368393 2.765832 2.765813 2.367794 4.401518 16 H 1.084003 2.146336 3.436021 3.887651 2.485868 17 H 2.711998 2.816516 2.177933 1.085887 4.960239 18 O 3.103009 3.879551 3.879542 3.102529 5.512415 19 O 3.214983 3.246824 3.246724 3.214228 4.447776 6 7 8 9 10 6 H 0.000000 7 C 3.447329 0.000000 8 C 4.249768 2.827127 0.000000 9 H 3.741761 4.616378 2.714876 0.000000 10 C 4.942278 2.435043 1.354913 4.051657 0.000000 11 C 4.611149 1.354920 2.435036 4.853435 1.447978 12 H 4.960211 3.916916 1.089894 2.486014 2.136366 13 H 6.025689 3.396481 2.137982 4.778944 1.089533 14 H 5.561162 2.137986 3.396474 5.914941 2.180461 15 S 2.479239 3.902885 3.902893 2.968815 4.720185 16 H 1.796597 2.714881 4.616618 4.931329 4.853616 17 H 2.184735 4.249784 3.447327 1.796605 4.611153 18 O 2.737432 5.127641 5.127653 3.575423 6.054890 19 O 3.677974 3.953126 3.953024 3.604334 4.524667 11 12 13 14 15 11 C 0.000000 12 H 3.437083 0.000000 13 H 2.180460 2.494656 0.000000 14 H 1.089533 4.307890 2.463660 0.000000 15 S 4.720189 4.401516 5.687790 5.687811 0.000000 16 H 4.051738 5.556142 5.915122 4.778981 2.969661 17 H 4.942289 3.696701 5.561168 6.025700 2.479076 18 O 6.054891 5.512419 7.033974 7.033988 1.425718 19 O 4.524724 4.447602 5.358497 5.358604 1.423934 16 17 18 19 16 H 0.000000 17 H 3.741933 0.000000 18 O 3.576127 2.737279 0.000000 19 O 3.605557 3.677716 2.567546 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 0.484903 -1.413721 -0.990591 2 6 0 -0.656061 -0.730101 -0.645011 3 6 0 -0.656031 0.729739 -0.645422 4 6 0 0.485228 1.412851 -0.990956 5 1 0 -1.783988 -2.503291 -0.058204 6 1 0 1.177539 -1.092898 -1.762878 7 6 0 -1.801692 -1.413542 -0.058340 8 6 0 -1.801652 1.413585 -0.059208 9 1 0 0.601571 2.465244 -0.758554 10 6 0 -2.852868 0.724185 0.446225 11 6 0 -2.852898 -0.723793 0.446655 12 1 0 -1.783900 2.503334 -0.059737 13 1 0 -3.719576 1.232169 0.867951 14 1 0 -3.719646 -1.231491 0.868640 15 16 0 1.810831 0.000091 0.370416 16 1 0 0.601059 -2.466085 -0.757997 17 1 0 1.177675 1.091837 -1.763365 18 8 0 3.125779 -0.000107 -0.180568 19 8 0 1.422020 0.000670 1.740239 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052975 0.7011037 0.6546115 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 337.7107845789 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000259 -0.000012 -0.000058 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.400175780300E-02 A.U. after 11 cycles NFock= 10 Conv=0.95D-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 -0.000008727 0.000016293 -0.000000253 2 6 -0.000005881 -0.000033931 -0.000025549 3 6 -0.000019496 -0.000021974 0.000019029 4 6 0.000021004 0.000045015 -0.000026799 5 1 -0.000001078 -0.000000288 0.000002127 6 1 0.000004308 -0.000003914 -0.000012189 7 6 -0.000035413 -0.000000991 0.000009812 8 6 -0.000014967 0.000003353 0.000007988 9 1 0.000008562 0.000007212 -0.000005004 10 6 0.000009294 0.000013078 0.000001208 11 6 0.000017211 -0.000018440 -0.000001357 12 1 -0.000000374 -0.000000255 0.000001580 13 1 -0.000001540 0.000000881 -0.000003999 14 1 -0.000000386 -0.000000467 -0.000001787 15 16 0.000028411 -0.000007449 0.000044323 16 1 0.000004091 0.000002765 0.000002118 17 1 0.000001826 0.000000047 -0.000004835 18 8 -0.000001927 0.000000520 -0.000006234 19 8 -0.000004920 -0.000001453 -0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045015 RMS 0.000014782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051660 RMS 0.000008184 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 15 16 17 18 19 20 21 22 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 --- -0.05715 0.00242 0.00552 0.00688 0.01035 Eigenvalues --- 0.01209 0.01263 0.01543 0.01717 0.02106 Eigenvalues --- 0.02268 0.02548 0.02684 0.02711 0.03054 Eigenvalues --- 0.03122 0.03600 0.03665 0.04328 0.04575 Eigenvalues --- 0.04681 0.05297 0.06018 0.06758 0.10294 Eigenvalues --- 0.10779 0.10933 0.11090 0.11347 0.11942 Eigenvalues --- 0.14955 0.15387 0.16118 0.23879 0.23939 Eigenvalues --- 0.25093 0.25744 0.26281 0.26407 0.27629 Eigenvalues --- 0.28093 0.31875 0.35287 0.41764 0.45180 Eigenvalues --- 0.47976 0.48985 0.51690 0.53844 0.57529 Eigenvalues --- 0.72402 Eigenvectors required to have negative eigenvalues: R3 R10 D26 D1 D2 1 -0.61433 -0.55189 0.23524 -0.20269 -0.17609 D29 A31 A18 A4 D41 1 0.17481 0.15514 0.12923 0.11641 0.10627 RFO step: Lambda0=1.244908871D-08 Lambda=-8.82290394D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049211 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59696 0.00000 0.00000 0.00001 0.00001 2.59696 R2 2.05199 0.00001 0.00000 0.00009 0.00009 2.05207 R3 4.47561 0.00002 0.00000 -0.00148 -0.00148 4.47414 R4 2.04847 0.00000 0.00000 0.00005 0.00005 2.04852 R5 2.75870 0.00002 0.00000 -0.00005 -0.00005 2.75864 R6 2.75391 0.00002 0.00000 0.00001 0.00001 2.75392 R7 2.59692 0.00005 0.00000 0.00025 0.00025 2.59717 R8 2.75391 0.00001 0.00000 0.00003 0.00003 2.75393 R9 2.04848 0.00001 0.00000 0.00001 0.00001 2.04849 R10 4.47448 0.00003 0.00000 0.00128 0.00128 4.47576 R11 2.05203 0.00000 0.00000 -0.00001 -0.00001 2.05202 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.56043 -0.00002 0.00000 -0.00005 -0.00005 2.56038 R14 2.56042 -0.00001 0.00000 -0.00002 -0.00002 2.56040 R15 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R16 2.73628 0.00001 0.00000 0.00001 0.00001 2.73630 R17 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R18 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R19 2.69422 0.00000 0.00000 0.00002 0.00002 2.69424 R20 2.69085 0.00000 0.00000 -0.00001 -0.00001 2.69084 A1 2.16695 0.00001 0.00000 0.00017 0.00017 2.16712 A2 1.59415 0.00001 0.00000 0.00065 0.00065 1.59480 A3 2.11523 -0.00001 0.00000 -0.00025 -0.00025 2.11498 A4 1.44570 0.00000 0.00000 0.00075 0.00075 1.44645 A5 1.95098 0.00000 0.00000 -0.00015 -0.00015 1.95082 A6 1.97821 -0.00001 0.00000 -0.00071 -0.00071 1.97750 A7 2.09135 -0.00001 0.00000 -0.00026 -0.00026 2.09109 A8 2.11838 0.00001 0.00000 0.00017 0.00017 2.11855 A9 2.05907 0.00000 0.00000 0.00003 0.00003 2.05910 A10 2.09114 0.00000 0.00000 0.00019 0.00019 2.09133 A11 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05909 A12 2.11851 0.00000 0.00000 -0.00012 -0.00012 2.11839 A13 2.11509 0.00001 0.00000 0.00017 0.00017 2.11526 A14 1.59458 -0.00001 0.00000 -0.00028 -0.00028 1.59430 A15 2.16696 0.00000 0.00000 0.00000 0.00000 2.16696 A16 1.97785 0.00000 0.00000 0.00032 0.00032 1.97817 A17 1.95095 0.00000 0.00000 -0.00011 -0.00011 1.95084 A18 1.44606 0.00001 0.00000 -0.00018 -0.00018 1.44588 A19 2.04451 0.00000 0.00000 0.00002 0.00002 2.04453 A20 2.11907 0.00000 0.00000 -0.00001 -0.00001 2.11906 A21 2.11947 0.00000 0.00000 -0.00001 -0.00001 2.11947 A22 2.11907 0.00000 0.00000 -0.00001 -0.00001 2.11905 A23 2.04451 0.00000 0.00000 0.00003 0.00003 2.04453 A24 2.11948 0.00000 0.00000 -0.00002 -0.00002 2.11947 A25 2.10475 0.00001 0.00000 0.00001 0.00001 2.10476 A26 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A27 2.05568 0.00000 0.00000 0.00000 0.00000 2.05569 A28 2.10475 0.00000 0.00000 0.00000 0.00000 2.10476 A29 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A30 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A31 1.27902 0.00000 0.00000 0.00001 0.00001 1.27903 A32 1.86940 0.00000 0.00000 -0.00025 -0.00025 1.86915 A33 1.98252 0.00000 0.00000 0.00000 0.00000 1.98252 A34 1.86945 -0.00001 0.00000 -0.00053 -0.00053 1.86892 A35 1.98231 0.00001 0.00000 0.00077 0.00077 1.98308 A36 2.24415 0.00000 0.00000 -0.00002 -0.00002 2.24414 D1 -0.64210 -0.00001 0.00000 -0.00152 -0.00152 -0.64363 D2 2.68460 0.00000 0.00000 -0.00114 -0.00114 2.68347 D3 0.79330 0.00000 0.00000 -0.00018 -0.00018 0.79312 D4 -2.16317 0.00000 0.00000 0.00020 0.00020 -2.16297 D5 2.86187 0.00000 0.00000 -0.00068 -0.00068 2.86119 D6 -0.09460 0.00000 0.00000 -0.00030 -0.00030 -0.09490 D7 -0.87964 -0.00001 0.00000 0.00011 0.00011 -0.87953 D8 -2.68149 0.00000 0.00000 0.00062 0.00062 -2.68087 D9 1.02171 -0.00001 0.00000 0.00097 0.00097 1.02269 D10 1.28929 -0.00001 0.00000 0.00016 0.00016 1.28944 D11 -0.51256 0.00000 0.00000 0.00066 0.00066 -0.51189 D12 -3.09254 0.00000 0.00000 0.00101 0.00101 -3.09153 D13 -3.06224 -0.00001 0.00000 0.00028 0.00028 -3.06196 D14 1.41910 0.00000 0.00000 0.00079 0.00079 1.41989 D15 -1.16088 0.00000 0.00000 0.00114 0.00114 -1.15974 D16 -0.00041 0.00000 0.00000 0.00059 0.00059 0.00018 D17 -2.96275 0.00000 0.00000 0.00021 0.00021 -2.96255 D18 2.96229 0.00000 0.00000 0.00023 0.00023 2.96252 D19 -0.00006 0.00000 0.00000 -0.00015 -0.00015 -0.00021 D20 -0.17364 0.00000 0.00000 -0.00034 -0.00034 -0.17398 D21 2.98516 -0.00001 0.00000 -0.00041 -0.00041 2.98475 D22 -3.13342 0.00000 0.00000 0.00007 0.00007 -3.13335 D23 0.02538 0.00000 0.00000 0.00000 0.00000 0.02537 D24 -2.86144 0.00000 0.00000 -0.00015 -0.00015 -2.86160 D25 -0.79306 0.00000 0.00000 0.00010 0.00010 -0.79296 D26 0.64308 0.00000 0.00000 -0.00031 -0.00031 0.64277 D27 0.09465 0.00000 0.00000 0.00026 0.00026 0.09491 D28 2.16304 0.00000 0.00000 0.00051 0.00051 2.16354 D29 -2.68401 0.00000 0.00000 0.00010 0.00010 -2.68392 D30 -0.02528 0.00000 0.00000 0.00018 0.00018 -0.02509 D31 3.13347 0.00000 0.00000 0.00025 0.00025 3.13372 D32 -2.98466 0.00000 0.00000 -0.00024 -0.00024 -2.98490 D33 0.17408 0.00000 0.00000 -0.00017 -0.00017 0.17391 D34 0.87961 0.00000 0.00000 -0.00016 -0.00016 0.87944 D35 2.68138 0.00000 0.00000 -0.00030 -0.00030 2.68108 D36 -1.02202 0.00000 0.00000 -0.00004 -0.00004 -1.02206 D37 3.06216 0.00000 0.00000 -0.00002 -0.00002 3.06213 D38 -1.41926 0.00000 0.00000 -0.00016 -0.00016 -1.41942 D39 1.16052 0.00000 0.00000 0.00011 0.00011 1.16063 D40 -1.28926 0.00000 0.00000 -0.00021 -0.00021 -1.28947 D41 0.51251 0.00000 0.00000 -0.00035 -0.00035 0.51216 D42 3.09229 0.00000 0.00000 -0.00008 -0.00008 3.09221 D43 -0.02602 0.00000 0.00000 0.00013 0.00013 -0.02589 D44 3.12071 0.00000 0.00000 0.00008 0.00008 3.12079 D45 3.13352 0.00000 0.00000 0.00006 0.00006 3.13357 D46 -0.00293 0.00000 0.00000 0.00000 0.00000 -0.00293 D47 0.02595 0.00000 0.00000 -0.00006 -0.00006 0.02589 D48 -3.12081 0.00000 0.00000 0.00010 0.00010 -3.12070 D49 -3.13353 0.00000 0.00000 -0.00013 -0.00013 -3.13366 D50 0.00290 0.00000 0.00000 0.00003 0.00003 0.00293 D51 0.00003 0.00000 0.00000 -0.00010 -0.00010 -0.00007 D52 3.13667 0.00000 0.00000 -0.00005 -0.00005 3.13662 D53 -3.13660 0.00000 0.00000 -0.00026 -0.00026 -3.13685 D54 0.00005 0.00000 0.00000 -0.00021 -0.00021 -0.00016 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002646 0.001800 NO RMS Displacement 0.000492 0.001200 YES Predicted change in Energy=-3.786545D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323562 -1.347453 -0.795994 2 6 0 -0.845731 -0.697697 -0.481122 3 6 0 -0.866326 0.759560 -0.397303 4 6 0 0.283574 1.474143 -0.633893 5 1 0 -1.981264 -2.514121 -0.066388 6 1 0 1.055890 -0.975260 -1.506183 7 6 0 -2.014374 -1.426474 -0.004771 8 6 0 -2.054380 1.395721 0.157318 9 1 0 0.370994 2.512393 -0.334755 10 6 0 -3.123855 0.666761 0.558075 11 6 0 -3.103344 -0.778699 0.475096 12 1 0 -2.052175 2.483777 0.220528 13 1 0 -4.021268 1.139953 0.955345 14 1 0 -3.986314 -1.319430 0.814300 15 16 0 1.546315 -0.002251 0.720874 16 1 0 0.440728 -2.410211 -0.617290 17 1 0 1.025147 1.206246 -1.380514 18 8 0 2.891203 0.044000 0.249876 19 8 0 1.077873 -0.086774 2.062885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374253 0.000000 3 C 2.452406 1.459811 0.000000 4 C 2.826532 2.452663 1.374363 0.000000 5 H 2.684336 2.181934 3.474130 4.621450 0.000000 6 H 1.085910 2.178062 2.816759 2.712367 3.696675 7 C 2.469458 1.457310 2.500169 3.753657 1.089894 8 C 3.753454 2.500168 1.457319 2.469452 3.916919 9 H 3.887596 3.436062 2.146461 1.084015 5.556166 10 C 4.216070 2.851583 2.453120 3.699084 3.437075 11 C 3.699032 2.453107 2.851591 4.216203 2.136343 12 H 4.621230 3.474132 2.181943 2.684235 5.006629 13 H 5.303954 3.940105 3.453696 4.600981 4.307878 14 H 4.600963 3.453684 3.940116 5.304080 2.494619 15 S 2.367611 2.765922 2.766137 2.368470 4.401487 16 H 1.084028 2.146211 3.435729 3.887567 2.486028 17 H 2.712059 2.816752 2.178050 1.085883 4.960500 18 O 3.102058 3.879322 3.879418 3.102593 5.512253 19 O 3.214263 3.247376 3.247879 3.215585 4.447936 6 7 8 9 10 6 H 0.000000 7 C 3.447369 0.000000 8 C 4.250008 2.827129 0.000000 9 H 3.742332 4.616660 2.715057 0.000000 10 C 4.942435 2.435032 1.354904 4.051848 0.000000 11 C 4.611218 1.354895 2.435038 4.853676 1.447985 12 H 4.960497 3.916918 1.089892 2.486143 2.136348 13 H 6.025843 3.396468 2.137969 4.779113 1.089534 14 H 5.561198 2.137963 3.396475 5.915178 2.180469 15 S 2.479323 3.903009 3.903451 2.969708 4.720654 16 H 1.796563 2.714856 4.616351 4.931198 4.853400 17 H 2.185339 4.250008 3.447364 1.796538 4.611224 18 O 2.736970 5.127555 5.127817 3.575781 6.055059 19 O 3.678061 3.953731 3.954742 3.606109 4.526233 11 12 13 14 15 11 C 0.000000 12 H 3.437079 0.000000 13 H 2.180470 2.494624 0.000000 14 H 1.089535 4.307882 2.463672 0.000000 15 S 4.720446 4.402251 5.688373 5.688029 0.000000 16 H 4.051616 5.555863 5.914918 4.778907 2.968379 17 H 4.942442 3.696665 5.561199 6.025860 2.479498 18 O 6.054928 5.512745 7.034277 7.034042 1.425728 19 O 4.525750 4.449631 5.360294 5.359515 1.423930 16 17 18 19 16 H 0.000000 17 H 3.742033 0.000000 18 O 3.574906 2.736996 0.000000 19 O 3.603838 3.678542 2.567541 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 0.485280 -1.412105 -0.991510 2 6 0 -0.656101 -0.729329 -0.645622 3 6 0 -0.656302 0.730481 -0.644513 4 6 0 0.484770 1.414426 -0.989546 5 1 0 -1.783724 -2.503343 -0.060662 6 1 0 1.177523 -1.090989 -1.764094 7 6 0 -1.801636 -1.413597 -0.059721 8 6 0 -1.802160 1.413532 -0.057801 9 1 0 0.600905 2.466641 -0.756211 10 6 0 -2.853251 0.723418 0.446891 11 6 0 -2.852960 -0.724567 0.445946 12 1 0 -1.784722 2.503285 -0.057392 13 1 0 -3.720169 1.230813 0.868896 14 1 0 -3.719609 -1.232859 0.867425 15 16 0 1.810975 -0.000265 0.370409 16 1 0 0.601782 -2.464556 -0.759368 17 1 0 1.177322 1.094349 -1.762246 18 8 0 3.125571 0.000488 -0.181441 19 8 0 1.423087 -0.002071 1.740487 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052999 0.7010025 0.6545245 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 337.7033030659 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000566 -0.000044 -0.000051 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.400180380268E-02 A.U. after 12 cycles NFock= 11 Conv=0.54D-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 0.000049828 -0.000062344 -0.000010874 2 6 -0.000023443 0.000044723 0.000018021 3 6 0.000059539 0.000084230 -0.000031594 4 6 -0.000067183 -0.000065183 0.000019790 5 1 0.000002104 -0.000000058 -0.000000746 6 1 -0.000012476 0.000015900 0.000012849 7 6 0.000021607 -0.000011117 -0.000000675 8 6 0.000010641 0.000002236 0.000004575 9 1 -0.000006916 -0.000014451 0.000004109 10 6 -0.000007450 -0.000004698 -0.000001348 11 6 -0.000014453 0.000011222 0.000009907 12 1 0.000003427 -0.000000264 0.000002906 13 1 -0.000000284 -0.000000786 0.000000618 14 1 -0.000001910 0.000000827 -0.000002628 15 16 -0.000005938 0.000012385 -0.000020520 16 1 0.000006678 -0.000005250 -0.000010781 17 1 -0.000003153 -0.000010453 0.000009574 18 8 -0.000000349 -0.000001468 0.000004151 19 8 -0.000010267 0.000004547 -0.000007335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084230 RMS 0.000024239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101271 RMS 0.000013114 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 15 16 17 18 19 20 21 22 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 --- -0.05794 0.00182 0.00540 0.00689 0.01000 Eigenvalues --- 0.01203 0.01276 0.01604 0.01746 0.02047 Eigenvalues --- 0.02266 0.02552 0.02683 0.02709 0.03057 Eigenvalues --- 0.03122 0.03600 0.03667 0.04364 0.04686 Eigenvalues --- 0.04703 0.05325 0.05961 0.06752 0.10293 Eigenvalues --- 0.10799 0.10937 0.11146 0.11377 0.11978 Eigenvalues --- 0.14963 0.15388 0.16134 0.23888 0.23942 Eigenvalues --- 0.25117 0.25744 0.26283 0.26408 0.27630 Eigenvalues --- 0.28093 0.31913 0.35442 0.41856 0.45181 Eigenvalues --- 0.47974 0.48892 0.51693 0.53842 0.57545 Eigenvalues --- 0.72435 Eigenvectors required to have negative eigenvalues: R3 R10 D26 D1 D2 1 -0.63426 -0.53941 0.22783 -0.20916 -0.18202 D29 A31 A4 A18 D25 1 0.17027 0.15586 0.12016 0.11593 0.09247 RFO step: Lambda0=2.604565508D-09 Lambda=-1.34910792D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061012 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59696 0.00005 0.00000 -0.00007 -0.00007 2.59689 R2 2.05207 -0.00001 0.00000 -0.00005 -0.00005 2.05203 R3 4.47414 -0.00001 0.00000 0.00117 0.00117 4.47530 R4 2.04852 0.00000 0.00000 -0.00003 -0.00003 2.04848 R5 2.75864 0.00001 0.00000 0.00004 0.00004 2.75869 R6 2.75392 0.00000 0.00000 -0.00002 -0.00002 2.75390 R7 2.59717 -0.00010 0.00000 -0.00006 -0.00006 2.59711 R8 2.75393 0.00000 0.00000 -0.00005 -0.00005 2.75389 R9 2.04849 -0.00001 0.00000 -0.00001 -0.00001 2.04848 R10 4.47576 -0.00002 0.00000 -0.00120 -0.00120 4.47456 R11 2.05202 -0.00001 0.00000 0.00002 0.00002 2.05204 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.56038 0.00002 0.00000 0.00003 0.00003 2.56041 R14 2.56040 0.00001 0.00000 0.00002 0.00002 2.56042 R15 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R16 2.73630 0.00000 0.00000 -0.00001 -0.00001 2.73628 R17 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R18 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R19 2.69424 0.00000 0.00000 -0.00003 -0.00003 2.69420 R20 2.69084 0.00000 0.00000 0.00002 0.00002 2.69086 A1 2.16712 -0.00002 0.00000 -0.00004 -0.00004 2.16708 A2 1.59480 -0.00003 0.00000 -0.00051 -0.00051 1.59428 A3 2.11498 0.00002 0.00000 0.00020 0.00020 2.11519 A4 1.44645 0.00000 0.00000 -0.00044 -0.00044 1.44601 A5 1.95082 0.00000 0.00000 0.00001 0.00001 1.95083 A6 1.97750 0.00001 0.00000 0.00046 0.00046 1.97796 A7 2.09109 0.00001 0.00000 0.00005 0.00005 2.09114 A8 2.11855 -0.00001 0.00000 0.00000 0.00000 2.11854 A9 2.05910 0.00000 0.00000 0.00000 0.00000 2.05909 A10 2.09133 0.00000 0.00000 -0.00019 -0.00019 2.09114 A11 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A12 2.11839 0.00000 0.00000 0.00011 0.00011 2.11851 A13 2.11526 -0.00002 0.00000 0.00000 0.00000 2.11525 A14 1.59430 0.00002 0.00000 0.00014 0.00014 1.59444 A15 2.16696 0.00001 0.00000 -0.00016 -0.00016 2.16680 A16 1.97817 -0.00001 0.00000 -0.00035 -0.00035 1.97782 A17 1.95084 0.00001 0.00000 0.00006 0.00006 1.95089 A18 1.44588 -0.00001 0.00000 0.00047 0.00047 1.44635 A19 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04452 A20 2.11906 0.00000 0.00000 -0.00001 -0.00001 2.11905 A21 2.11947 0.00000 0.00000 0.00002 0.00002 2.11948 A22 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11905 A23 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A24 2.11947 0.00000 0.00000 0.00001 0.00001 2.11948 A25 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A26 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A27 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A28 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A29 2.12273 0.00000 0.00000 0.00000 0.00000 2.12274 A30 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05568 A31 1.27903 0.00000 0.00000 -0.00009 -0.00009 1.27895 A32 1.86915 -0.00001 0.00000 0.00047 0.00047 1.86962 A33 1.98252 0.00000 0.00000 -0.00024 -0.00024 1.98228 A34 1.86892 0.00001 0.00000 0.00074 0.00074 1.86966 A35 1.98308 -0.00001 0.00000 -0.00093 -0.00093 1.98215 A36 2.24414 0.00000 0.00000 0.00003 0.00003 2.24416 D1 -0.64363 0.00001 0.00000 0.00109 0.00109 -0.64254 D2 2.68347 0.00001 0.00000 0.00083 0.00083 2.68430 D3 0.79312 0.00000 0.00000 0.00021 0.00021 0.79333 D4 -2.16297 0.00000 0.00000 -0.00005 -0.00005 -2.16302 D5 2.86119 0.00000 0.00000 0.00048 0.00048 2.86167 D6 -0.09490 0.00000 0.00000 0.00022 0.00022 -0.09468 D7 -0.87953 0.00002 0.00000 -0.00032 -0.00032 -0.87985 D8 -2.68087 0.00001 0.00000 -0.00098 -0.00098 -2.68185 D9 1.02269 0.00000 0.00000 -0.00133 -0.00133 1.02136 D10 1.28944 0.00000 0.00000 -0.00026 -0.00026 1.28918 D11 -0.51189 -0.00001 0.00000 -0.00092 -0.00092 -0.51282 D12 -3.09153 -0.00001 0.00000 -0.00127 -0.00127 -3.09280 D13 -3.06196 0.00001 0.00000 -0.00042 -0.00042 -3.06238 D14 1.41989 0.00000 0.00000 -0.00108 -0.00108 1.41880 D15 -1.15974 -0.00001 0.00000 -0.00143 -0.00143 -1.16118 D16 0.00018 0.00000 0.00000 -0.00038 -0.00038 -0.00020 D17 -2.96255 0.00000 0.00000 -0.00001 -0.00001 -2.96256 D18 2.96252 0.00000 0.00000 -0.00013 -0.00013 2.96239 D19 -0.00021 0.00000 0.00000 0.00024 0.00024 0.00003 D20 -0.17398 0.00000 0.00000 0.00015 0.00015 -0.17383 D21 2.98475 0.00000 0.00000 0.00018 0.00018 2.98493 D22 -3.13335 0.00000 0.00000 -0.00011 -0.00011 -3.13347 D23 0.02537 0.00000 0.00000 -0.00009 -0.00009 0.02529 D24 -2.86160 0.00000 0.00000 0.00003 0.00003 -2.86156 D25 -0.79296 0.00000 0.00000 -0.00029 -0.00029 -0.79325 D26 0.64277 0.00000 0.00000 0.00039 0.00039 0.64316 D27 0.09491 0.00000 0.00000 -0.00036 -0.00036 0.09455 D28 2.16354 0.00000 0.00000 -0.00068 -0.00068 2.16286 D29 -2.68392 -0.00001 0.00000 0.00000 0.00000 -2.68391 D30 -0.02509 0.00000 0.00000 -0.00022 -0.00022 -0.02532 D31 3.13372 0.00000 0.00000 -0.00028 -0.00028 3.13344 D32 -2.98490 0.00000 0.00000 0.00018 0.00018 -2.98472 D33 0.17391 0.00000 0.00000 0.00013 0.00013 0.17404 D34 0.87944 0.00002 0.00000 0.00029 0.00029 0.87974 D35 2.68108 0.00001 0.00000 0.00060 0.00060 2.68168 D36 -1.02206 0.00001 0.00000 0.00044 0.00044 -1.02162 D37 3.06213 0.00001 0.00000 0.00025 0.00025 3.06239 D38 -1.41942 0.00000 0.00000 0.00056 0.00056 -1.41885 D39 1.16063 0.00000 0.00000 0.00040 0.00040 1.16103 D40 -1.28947 0.00001 0.00000 0.00050 0.00050 -1.28897 D41 0.51216 0.00000 0.00000 0.00081 0.00081 0.51298 D42 3.09221 0.00000 0.00000 0.00065 0.00065 3.09286 D43 -0.02589 0.00000 0.00000 -0.00009 -0.00009 -0.02598 D44 3.12079 0.00000 0.00000 -0.00007 -0.00007 3.12072 D45 3.13357 0.00000 0.00000 -0.00006 -0.00006 3.13351 D46 -0.00293 0.00000 0.00000 -0.00004 -0.00004 -0.00298 D47 0.02589 0.00000 0.00000 0.00005 0.00005 0.02593 D48 -3.12070 0.00000 0.00000 -0.00006 -0.00006 -3.12076 D49 -3.13366 0.00000 0.00000 0.00010 0.00010 -3.13356 D50 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D51 -0.00007 0.00000 0.00000 0.00012 0.00012 0.00004 D52 3.13662 0.00000 0.00000 0.00010 0.00010 3.13672 D53 -3.13685 0.00000 0.00000 0.00022 0.00022 -3.13664 D54 -0.00016 0.00000 0.00000 0.00020 0.00020 0.00004 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003365 0.001800 NO RMS Displacement 0.000610 0.001200 YES Predicted change in Energy=-6.615150D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323411 -1.347617 -0.796522 2 6 0 -0.845710 -0.697812 -0.481276 3 6 0 -0.866279 0.759470 -0.397487 4 6 0 0.283745 1.473791 -0.634091 5 1 0 -1.981264 -2.514197 -0.066499 6 1 0 1.055931 -0.974983 -1.506245 7 6 0 -2.014314 -1.426554 -0.004801 8 6 0 -2.054124 1.395647 0.157500 9 1 0 0.371373 2.512029 -0.334990 10 6 0 -3.123577 0.666711 0.558398 11 6 0 -3.103195 -0.778735 0.475246 12 1 0 -2.051777 2.483690 0.220921 13 1 0 -4.020837 1.139914 0.956000 14 1 0 -3.986174 -1.319427 0.814487 15 16 0 1.545968 -0.001799 0.720922 16 1 0 0.440637 -2.410431 -0.618309 17 1 0 1.025022 1.205751 -1.380969 18 8 0 2.891327 0.044162 0.251300 19 8 0 1.076093 -0.085426 2.062498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374216 0.000000 3 C 2.452428 1.459834 0.000000 4 C 2.826358 2.452526 1.374333 0.000000 5 H 2.684282 2.181920 3.474139 4.621307 0.000000 6 H 1.085886 2.177986 2.816480 2.711719 3.696837 7 C 2.469415 1.457302 2.500178 3.753543 1.089892 8 C 3.753441 2.500174 1.457294 2.469484 3.916933 9 H 3.887439 3.435953 2.146428 1.084010 5.556072 10 C 4.216047 2.851583 2.453103 3.699088 3.437085 11 C 3.699006 2.453104 2.851584 4.216143 2.136363 12 H 4.621214 3.474138 2.181919 2.684326 5.006641 13 H 5.303926 3.940106 3.453679 4.601009 4.307887 14 H 4.600942 3.453682 3.940106 5.304022 2.494649 15 S 2.368228 2.765834 2.765738 2.367834 4.401538 16 H 1.084010 2.146283 3.435850 3.887422 2.486134 17 H 2.711737 2.816494 2.177940 1.085894 4.960201 18 O 3.103091 3.879773 3.879716 3.102780 5.512562 19 O 3.214599 3.246402 3.246257 3.214120 4.447357 6 7 8 9 10 6 H 0.000000 7 C 3.447412 0.000000 8 C 4.249749 2.827144 0.000000 9 H 3.741619 4.616597 2.715122 0.000000 10 C 4.942287 2.435040 1.354916 4.051915 0.000000 11 C 4.611198 1.354909 2.435046 4.853682 1.447979 12 H 4.960178 3.916933 1.089893 2.486261 2.136365 13 H 6.025696 3.396474 2.137981 4.779211 1.089533 14 H 5.561228 2.137976 3.396480 5.915198 2.180459 15 S 2.479414 3.902846 3.902686 2.968831 4.719955 16 H 1.796533 2.714993 4.616486 4.931094 4.853562 17 H 2.184547 4.249756 3.447330 1.796578 4.611137 18 O 2.737937 5.127759 5.127650 3.575511 6.054829 19 O 3.677994 3.952589 3.952322 3.604353 4.523854 11 12 13 14 15 11 C 0.000000 12 H 3.437088 0.000000 13 H 2.180460 2.494648 0.000000 14 H 1.089534 4.307889 2.463653 0.000000 15 S 4.720032 4.401299 5.687538 5.687662 0.000000 16 H 4.051794 5.555975 5.915078 4.779105 2.969311 17 H 4.942256 3.696739 5.561156 6.025665 2.479417 18 O 6.054883 5.512395 7.033867 7.033959 1.425710 19 O 4.523990 4.446947 5.357657 5.357876 1.423939 16 17 18 19 16 H 0.000000 17 H 3.741648 0.000000 18 O 3.575911 2.738007 0.000000 19 O 3.605022 3.677936 2.567549 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 0.485002 -1.413481 -0.990718 2 6 0 -0.656069 -0.730097 -0.645158 3 6 0 -0.655975 0.729737 -0.645477 4 6 0 0.485353 1.412877 -0.991136 5 1 0 -1.784056 -2.503300 -0.058493 6 1 0 1.177550 -1.092769 -1.763161 7 6 0 -1.801701 -1.413550 -0.058517 8 6 0 -1.801492 1.413594 -0.059101 9 1 0 0.601881 2.465276 -0.758853 10 6 0 -2.852696 0.724190 0.446357 11 6 0 -2.852812 -0.723790 0.446631 12 1 0 -1.783699 2.503341 -0.059529 13 1 0 -3.719359 1.232177 0.868173 14 1 0 -3.719574 -1.231477 0.868604 15 16 0 1.810763 0.000065 0.370439 16 1 0 0.601331 -2.465818 -0.758056 17 1 0 1.177556 1.091778 -1.763739 18 8 0 3.125926 -0.000170 -0.180013 19 8 0 1.421387 0.000530 1.740106 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053251 0.7011441 0.6546578 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 337.7137428770 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000539 0.000071 0.000059 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.400175285716E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055217 -0.000044345 -0.000006338 2 6 -0.000035202 0.000028546 -0.000010629 3 6 0.000034945 0.000040113 0.000004304 4 6 -0.000037081 -0.000017198 -0.000010321 5 1 0.000000122 -0.000000169 0.000000621 6 1 -0.000006776 0.000005994 0.000000074 7 6 -0.000008377 -0.000007956 0.000003503 8 6 -0.000006483 0.000003793 0.000003200 9 1 -0.000004761 -0.000006332 0.000002329 10 6 0.000002899 0.000006234 -0.000000391 11 6 0.000000326 -0.000003613 0.000003164 12 1 0.000000919 -0.000000291 0.000001643 13 1 -0.000000690 0.000000506 -0.000001975 14 1 -0.000000283 -0.000000312 -0.000000834 15 16 -0.000002475 -0.000000310 0.000010457 16 1 0.000001549 -0.000002787 -0.000000435 17 1 0.000004127 -0.000002284 0.000006420 18 8 -0.000000530 0.000000807 -0.000006543 19 8 0.000002552 -0.000000396 0.000001750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055217 RMS 0.000014829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053231 RMS 0.000007506 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 15 16 17 18 19 20 21 22 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 --- -0.05440 0.00126 0.00564 0.00685 0.00832 Eigenvalues --- 0.01183 0.01262 0.01563 0.01859 0.01930 Eigenvalues --- 0.02249 0.02551 0.02679 0.02707 0.03058 Eigenvalues --- 0.03252 0.03643 0.03688 0.04444 0.04689 Eigenvalues --- 0.04808 0.05418 0.05880 0.06701 0.10283 Eigenvalues --- 0.10816 0.10940 0.11203 0.11417 0.12057 Eigenvalues --- 0.14980 0.15394 0.16167 0.23900 0.23944 Eigenvalues --- 0.25201 0.25745 0.26286 0.26408 0.27634 Eigenvalues --- 0.28093 0.32072 0.35861 0.42046 0.45183 Eigenvalues --- 0.47969 0.48899 0.51704 0.53848 0.57643 Eigenvalues --- 0.72487 Eigenvectors required to have negative eigenvalues: R3 R10 D26 D1 D29 1 -0.62621 -0.54352 0.23900 -0.20057 0.17778 D2 A31 A18 A4 D25 1 -0.17671 0.15732 0.11307 0.10791 0.10100 RFO step: Lambda0=5.099858313D-10 Lambda=-8.95401015D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063623 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59689 0.00005 0.00000 0.00077 0.00077 2.59766 R2 2.05203 0.00000 0.00000 0.00006 0.00006 2.05209 R3 4.47530 0.00000 0.00000 -0.00181 -0.00181 4.47349 R4 2.04848 0.00000 0.00000 -0.00004 -0.00004 2.04844 R5 2.75869 0.00001 0.00000 0.00000 0.00000 2.75869 R6 2.75390 0.00001 0.00000 -0.00004 -0.00004 2.75386 R7 2.59711 -0.00004 0.00000 -0.00029 -0.00029 2.59682 R8 2.75389 0.00001 0.00000 0.00001 0.00001 2.75390 R9 2.04848 -0.00001 0.00000 -0.00009 -0.00009 2.04839 R10 4.47456 0.00001 0.00000 0.00151 0.00151 4.47606 R11 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 R12 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05959 R13 2.56041 0.00000 0.00000 0.00002 0.00002 2.56043 R14 2.56042 0.00000 0.00000 -0.00002 -0.00002 2.56040 R15 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05959 R16 2.73628 0.00001 0.00000 0.00001 0.00001 2.73629 R17 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R18 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R19 2.69420 0.00000 0.00000 -0.00001 -0.00001 2.69419 R20 2.69086 0.00000 0.00000 0.00001 0.00001 2.69086 A1 2.16708 -0.00001 0.00000 -0.00084 -0.00084 2.16624 A2 1.59428 -0.00001 0.00000 0.00053 0.00053 1.59482 A3 2.11519 0.00001 0.00000 0.00020 0.00020 2.11538 A4 1.44601 0.00000 0.00000 0.00072 0.00072 1.44673 A5 1.95083 0.00000 0.00000 0.00027 0.00027 1.95111 A6 1.97796 0.00000 0.00000 -0.00042 -0.00042 1.97753 A7 2.09114 0.00000 0.00000 -0.00015 -0.00015 2.09099 A8 2.11854 0.00000 0.00000 0.00002 0.00002 2.11856 A9 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A10 2.09114 0.00000 0.00000 -0.00015 -0.00015 2.09099 A11 2.05910 0.00000 0.00000 0.00004 0.00004 2.05914 A12 2.11851 0.00000 0.00000 0.00018 0.00018 2.11869 A13 2.11525 -0.00001 0.00000 0.00027 0.00027 2.11553 A14 1.59444 0.00001 0.00000 -0.00034 -0.00034 1.59411 A15 2.16680 0.00001 0.00000 -0.00011 -0.00011 2.16669 A16 1.97782 0.00000 0.00000 0.00029 0.00029 1.97811 A17 1.95089 0.00000 0.00000 0.00006 0.00006 1.95095 A18 1.44635 -0.00001 0.00000 -0.00065 -0.00065 1.44570 A19 2.04452 0.00000 0.00000 0.00004 0.00004 2.04456 A20 2.11905 0.00000 0.00000 -0.00003 -0.00003 2.11902 A21 2.11948 0.00000 0.00000 -0.00001 -0.00001 2.11947 A22 2.11905 0.00000 0.00000 -0.00005 -0.00005 2.11900 A23 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 A24 2.11948 0.00000 0.00000 0.00004 0.00004 2.11951 A25 2.10476 0.00000 0.00000 0.00002 0.00002 2.10478 A26 2.12273 0.00000 0.00000 -0.00002 -0.00002 2.12271 A27 2.05568 0.00000 0.00000 0.00001 0.00001 2.05569 A28 2.10476 0.00000 0.00000 0.00003 0.00003 2.10479 A29 2.12274 0.00000 0.00000 -0.00003 -0.00003 2.12270 A30 2.05568 0.00000 0.00000 0.00001 0.00001 2.05568 A31 1.27895 0.00000 0.00000 -0.00007 -0.00007 1.27888 A32 1.86962 -0.00001 0.00000 0.00044 0.00044 1.87006 A33 1.98228 0.00001 0.00000 -0.00084 -0.00084 1.98143 A34 1.86966 0.00000 0.00000 -0.00005 -0.00005 1.86962 A35 1.98215 0.00000 0.00000 0.00040 0.00040 1.98255 A36 2.24416 0.00000 0.00000 0.00007 0.00007 2.24423 D1 -0.64254 0.00000 0.00000 -0.00178 -0.00178 -0.64432 D2 2.68430 0.00000 0.00000 -0.00100 -0.00100 2.68330 D3 0.79333 0.00000 0.00000 -0.00049 -0.00049 0.79284 D4 -2.16302 0.00000 0.00000 0.00030 0.00030 -2.16273 D5 2.86167 0.00000 0.00000 -0.00056 -0.00056 2.86111 D6 -0.09468 0.00000 0.00000 0.00022 0.00022 -0.09446 D7 -0.87985 0.00001 0.00000 0.00021 0.00021 -0.87964 D8 -2.68185 0.00001 0.00000 0.00038 0.00038 -2.68146 D9 1.02136 0.00001 0.00000 0.00077 0.00077 1.02212 D10 1.28918 0.00000 0.00000 -0.00075 -0.00075 1.28843 D11 -0.51282 0.00000 0.00000 -0.00057 -0.00057 -0.51339 D12 -3.09280 0.00000 0.00000 -0.00019 -0.00019 -3.09299 D13 -3.06238 0.00000 0.00000 -0.00016 -0.00016 -3.06254 D14 1.41880 0.00000 0.00000 0.00001 0.00001 1.41881 D15 -1.16118 0.00000 0.00000 0.00039 0.00039 -1.16079 D16 -0.00020 0.00000 0.00000 0.00149 0.00149 0.00129 D17 -2.96256 0.00000 0.00000 0.00104 0.00104 -2.96152 D18 2.96239 0.00000 0.00000 0.00073 0.00073 2.96313 D19 0.00003 0.00000 0.00000 0.00029 0.00029 0.00032 D20 -0.17383 0.00000 0.00000 -0.00131 -0.00131 -0.17514 D21 2.98493 0.00000 0.00000 -0.00137 -0.00137 2.98355 D22 -3.13347 0.00000 0.00000 -0.00052 -0.00052 -3.13399 D23 0.02529 0.00000 0.00000 -0.00059 -0.00059 0.02470 D24 -2.86156 0.00000 0.00000 -0.00081 -0.00081 -2.86237 D25 -0.79325 0.00000 0.00000 -0.00059 -0.00059 -0.79384 D26 0.64316 0.00000 0.00000 -0.00160 -0.00160 0.64156 D27 0.09455 0.00000 0.00000 -0.00037 -0.00037 0.09419 D28 2.16286 0.00000 0.00000 -0.00015 -0.00015 2.16272 D29 -2.68391 0.00000 0.00000 -0.00116 -0.00116 -2.68507 D30 -0.02532 0.00000 0.00000 0.00010 0.00010 -0.02522 D31 3.13344 0.00000 0.00000 0.00011 0.00011 3.13355 D32 -2.98472 0.00000 0.00000 -0.00032 -0.00032 -2.98504 D33 0.17404 0.00000 0.00000 -0.00030 -0.00031 0.17373 D34 0.87974 0.00001 0.00000 0.00048 0.00048 0.88022 D35 2.68168 0.00000 0.00000 0.00095 0.00095 2.68263 D36 -1.02162 0.00000 0.00000 0.00150 0.00150 -1.02012 D37 3.06239 0.00000 0.00000 0.00071 0.00071 3.06310 D38 -1.41885 0.00000 0.00000 0.00117 0.00117 -1.41768 D39 1.16103 0.00000 0.00000 0.00173 0.00173 1.16276 D40 -1.28897 0.00000 0.00000 0.00051 0.00051 -1.28845 D41 0.51298 0.00000 0.00000 0.00098 0.00098 0.51395 D42 3.09286 0.00000 0.00000 0.00153 0.00153 3.09439 D43 -0.02598 0.00000 0.00000 0.00049 0.00049 -0.02550 D44 3.12072 0.00000 0.00000 0.00034 0.00034 3.12106 D45 3.13351 0.00000 0.00000 0.00042 0.00042 3.13393 D46 -0.00298 0.00000 0.00000 0.00027 0.00027 -0.00270 D47 0.02593 0.00000 0.00000 -0.00022 -0.00022 0.02572 D48 -3.12076 0.00000 0.00000 0.00004 0.00004 -3.12073 D49 -3.13356 0.00000 0.00000 -0.00023 -0.00023 -3.13379 D50 0.00293 0.00000 0.00000 0.00002 0.00002 0.00295 D51 0.00004 0.00000 0.00000 -0.00008 -0.00008 -0.00004 D52 3.13672 0.00000 0.00000 0.00006 0.00006 3.13678 D53 -3.13664 0.00000 0.00000 -0.00032 -0.00032 -3.13696 D54 0.00004 0.00000 0.00000 -0.00018 -0.00018 -0.00014 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002860 0.001800 NO RMS Displacement 0.000636 0.001200 YES Predicted change in Energy=-4.452518D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.324029 -1.347393 -0.795913 2 6 0 -0.845796 -0.697594 -0.481488 3 6 0 -0.866405 0.759681 -0.397533 4 6 0 0.283400 1.473846 -0.634784 5 1 0 -1.981568 -2.514029 -0.067510 6 1 0 1.055875 -0.974586 -1.506293 7 6 0 -2.014414 -1.426416 -0.005238 8 6 0 -2.054158 1.395803 0.157730 9 1 0 0.371300 2.512233 -0.336455 10 6 0 -3.123456 0.666770 0.558832 11 6 0 -3.103094 -0.778662 0.475386 12 1 0 -2.051858 2.483840 0.221159 13 1 0 -4.020672 1.139908 0.956612 14 1 0 -3.985977 -1.319429 0.814759 15 16 0 1.545859 -0.002063 0.721054 16 1 0 0.441613 -2.410094 -0.617378 17 1 0 1.024819 1.204905 -1.381206 18 8 0 2.891396 0.044408 0.252010 19 8 0 1.075362 -0.086940 2.062339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374625 0.000000 3 C 2.452672 1.459836 0.000000 4 C 2.826129 2.452292 1.374180 0.000000 5 H 2.684659 2.181924 3.474145 4.621150 0.000000 6 H 1.085920 2.177912 2.816414 2.711285 3.696761 7 C 2.469763 1.457279 2.500168 3.753371 1.089889 8 C 3.753709 2.500209 1.457301 2.469483 3.916987 9 H 3.887165 3.435891 2.146411 1.083962 5.556224 10 C 4.216319 2.851577 2.453069 3.699021 3.437106 11 C 3.699302 2.453075 2.851538 4.215995 2.136365 12 H 4.621431 3.474165 2.181927 2.684428 5.006693 13 H 5.304191 3.940100 3.453648 4.600988 4.307903 14 H 4.601218 3.453646 3.940061 5.303880 2.494619 15 S 2.367271 2.765843 2.765955 2.368630 4.401653 16 H 1.083990 2.146752 3.436090 3.887201 2.486958 17 H 2.710701 2.815705 2.177743 1.085900 4.959298 18 O 3.102680 3.880101 3.880024 3.103440 5.513027 19 O 3.212919 3.245736 3.246259 3.215234 4.446553 6 7 8 9 10 6 H 0.000000 7 C 3.447316 0.000000 8 C 4.249708 2.827200 0.000000 9 H 3.740999 4.616740 2.715415 0.000000 10 C 4.942226 2.435073 1.354906 4.052233 0.000000 11 C 4.611124 1.354921 2.435050 4.853915 1.447982 12 H 4.960121 3.916984 1.089887 2.486651 2.136373 13 H 6.025638 3.396505 2.137960 4.779615 1.089534 14 H 5.561157 2.137967 3.396483 5.915470 2.180465 15 S 2.479307 3.902797 3.902754 2.969781 4.719763 16 H 1.796711 2.715585 4.616764 4.930838 4.853893 17 H 2.183298 4.249009 3.447443 1.796580 4.611022 18 O 2.738451 5.128008 5.127734 3.575938 6.054743 19 O 3.677421 3.951681 3.952209 3.606330 4.523128 11 12 13 14 15 11 C 0.000000 12 H 3.437099 0.000000 13 H 2.180468 2.494649 0.000000 14 H 1.089534 4.307904 2.463669 0.000000 15 S 4.719770 4.401497 5.687342 5.687306 0.000000 16 H 4.052240 5.556180 5.915399 4.779552 2.968059 17 H 4.941775 3.697187 5.561169 6.025164 2.479467 18 O 6.054853 5.512489 7.033723 7.033846 1.425703 19 O 4.522874 4.447286 5.356991 5.356551 1.423944 16 17 18 19 16 H 0.000000 17 H 3.740559 0.000000 18 O 3.575172 2.738295 0.000000 19 O 3.602717 3.678236 2.567591 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 0.485921 -1.412243 -0.991439 2 6 0 -0.656002 -0.729363 -0.646069 3 6 0 -0.656153 0.730473 -0.644981 4 6 0 0.484813 1.413886 -0.990689 5 1 0 -1.783988 -2.503322 -0.061683 6 1 0 1.177707 -1.090627 -1.764237 7 6 0 -1.801557 -1.413575 -0.060221 8 6 0 -1.801661 1.413623 -0.057747 9 1 0 0.601413 2.466205 -0.758306 10 6 0 -2.852594 0.723547 0.447333 11 6 0 -2.852533 -0.724435 0.446085 12 1 0 -1.784075 2.503368 -0.057239 13 1 0 -3.719276 1.230992 0.869762 14 1 0 -3.719115 -1.232676 0.867762 15 16 0 1.810721 -0.000159 0.370507 16 1 0 0.602785 -2.464633 -0.759377 17 1 0 1.177219 1.092671 -1.763070 18 8 0 3.126097 0.000807 -0.179415 19 8 0 1.420700 -0.002170 1.739995 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052897 0.7011692 0.6546996 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 337.7153114107 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000494 0.000028 -0.000056 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.400198178124E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-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 -0.000237245 0.000171978 0.000019456 2 6 0.000218726 -0.000156836 0.000016183 3 6 -0.000063850 -0.000070960 -0.000032258 4 6 0.000103178 0.000027451 -0.000000189 5 1 0.000006706 -0.000000087 0.000007068 6 1 0.000010893 -0.000019071 0.000015007 7 6 0.000034257 0.000003305 -0.000005132 8 6 0.000006794 0.000001410 -0.000008831 9 1 -0.000003396 0.000005931 0.000016467 10 6 -0.000011534 -0.000009566 -0.000003027 11 6 -0.000009729 0.000007227 -0.000005239 12 1 0.000002718 0.000000440 0.000003511 13 1 0.000001017 -0.000001838 0.000005687 14 1 -0.000002698 0.000001416 -0.000003461 15 16 -0.000050295 -0.000009639 -0.000020298 16 1 -0.000021545 0.000018035 0.000004565 17 1 0.000002162 0.000023491 -0.000008326 18 8 -0.000002004 -0.000002115 -0.000002266 19 8 0.000015846 0.000009427 0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237245 RMS 0.000057470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272302 RMS 0.000030038 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 15 16 17 18 19 20 21 22 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 --- -0.05251 0.00066 0.00630 0.00680 0.00842 Eigenvalues --- 0.01196 0.01251 0.01586 0.01865 0.01913 Eigenvalues --- 0.02259 0.02543 0.02681 0.02705 0.03057 Eigenvalues --- 0.03196 0.03568 0.03716 0.04468 0.04696 Eigenvalues --- 0.04810 0.05427 0.05907 0.06685 0.10271 Eigenvalues --- 0.10823 0.10941 0.11215 0.11428 0.12090 Eigenvalues --- 0.14991 0.15400 0.16182 0.23904 0.23946 Eigenvalues --- 0.25283 0.25744 0.26287 0.26408 0.27636 Eigenvalues --- 0.28093 0.32113 0.36852 0.42197 0.45184 Eigenvalues --- 0.47972 0.49095 0.51710 0.53919 0.57698 Eigenvalues --- 0.72497 Eigenvectors required to have negative eigenvalues: R3 R10 D26 D1 D2 1 -0.63486 -0.53479 0.23249 -0.21040 -0.18164 D29 A31 A4 A18 D25 1 0.16906 0.15479 0.11817 0.11174 0.09807 RFO step: Lambda0=4.356419898D-09 Lambda=-5.10942147D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121069 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59766 -0.00027 0.00000 -0.00034 -0.00034 2.59732 R2 2.05209 -0.00001 0.00000 -0.00007 -0.00007 2.05202 R3 4.47349 -0.00002 0.00000 0.00286 0.00286 4.47635 R4 2.04844 -0.00002 0.00000 -0.00003 -0.00003 2.04841 R5 2.75869 0.00000 0.00000 -0.00003 -0.00003 2.75866 R6 2.75386 -0.00003 0.00000 0.00007 0.00007 2.75393 R7 2.59682 0.00008 0.00000 0.00023 0.00023 2.59706 R8 2.75390 0.00000 0.00000 -0.00001 -0.00001 2.75389 R9 2.04839 0.00001 0.00000 0.00010 0.00010 2.04849 R10 4.47606 -0.00003 0.00000 -0.00271 -0.00271 4.47335 R11 2.05205 0.00000 0.00000 0.00001 0.00001 2.05207 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R13 2.56043 0.00001 0.00000 -0.00002 -0.00002 2.56041 R14 2.56040 0.00001 0.00000 0.00001 0.00001 2.56041 R15 2.05959 0.00000 0.00000 0.00001 0.00001 2.05960 R16 2.73629 -0.00001 0.00000 -0.00001 -0.00001 2.73628 R17 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R18 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R19 2.69419 0.00000 0.00000 0.00005 0.00005 2.69424 R20 2.69086 0.00000 0.00000 -0.00001 -0.00001 2.69085 A1 2.16624 0.00003 0.00000 0.00047 0.00047 2.16671 A2 1.59482 0.00002 0.00000 -0.00067 -0.00067 1.59414 A3 2.11538 -0.00003 0.00000 0.00004 0.00004 2.11543 A4 1.44673 -0.00001 0.00000 -0.00146 -0.00146 1.44527 A5 1.95111 0.00000 0.00000 -0.00008 -0.00008 1.95102 A6 1.97753 -0.00001 0.00000 0.00101 0.00101 1.97855 A7 2.09099 0.00003 0.00000 0.00024 0.00024 2.09123 A8 2.11856 -0.00003 0.00000 -0.00009 -0.00009 2.11847 A9 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05910 A10 2.09099 -0.00001 0.00000 0.00020 0.00020 2.09119 A11 2.05914 0.00000 0.00000 -0.00003 -0.00003 2.05911 A12 2.11869 0.00001 0.00000 -0.00022 -0.00022 2.11847 A13 2.11553 0.00003 0.00000 -0.00050 -0.00050 2.11502 A14 1.59411 -0.00004 0.00000 0.00078 0.00078 1.59488 A15 2.16669 -0.00001 0.00000 0.00017 0.00017 2.16686 A16 1.97811 0.00001 0.00000 -0.00062 -0.00062 1.97749 A17 1.95095 -0.00001 0.00000 -0.00003 -0.00003 1.95093 A18 1.44570 0.00003 0.00000 0.00095 0.00095 1.44666 A19 2.04456 -0.00001 0.00000 -0.00002 -0.00002 2.04455 A20 2.11902 0.00000 0.00000 0.00001 0.00001 2.11903 A21 2.11947 0.00000 0.00000 0.00000 0.00000 2.11948 A22 2.11900 0.00000 0.00000 0.00004 0.00004 2.11904 A23 2.04454 0.00000 0.00000 0.00001 0.00001 2.04455 A24 2.11951 0.00000 0.00000 -0.00005 -0.00005 2.11946 A25 2.10478 0.00000 0.00000 -0.00001 -0.00001 2.10476 A26 2.12271 0.00000 0.00000 0.00000 0.00000 2.12272 A27 2.05569 0.00000 0.00000 0.00001 0.00001 2.05570 A28 2.10479 0.00000 0.00000 -0.00003 -0.00003 2.10476 A29 2.12270 0.00000 0.00000 0.00002 0.00002 2.12272 A30 2.05568 0.00000 0.00000 0.00001 0.00001 2.05569 A31 1.27888 -0.00001 0.00000 0.00023 0.00023 1.27911 A32 1.87006 0.00002 0.00000 -0.00128 -0.00128 1.86877 A33 1.98143 -0.00001 0.00000 0.00200 0.00200 1.98343 A34 1.86962 -0.00001 0.00000 0.00009 0.00009 1.86970 A35 1.98255 0.00001 0.00000 -0.00073 -0.00073 1.98182 A36 2.24423 -0.00001 0.00000 -0.00016 -0.00016 2.24408 D1 -0.64432 0.00001 0.00000 0.00226 0.00226 -0.64205 D2 2.68330 0.00000 0.00000 0.00137 0.00137 2.68467 D3 0.79284 0.00001 0.00000 0.00000 0.00000 0.79285 D4 -2.16273 0.00000 0.00000 -0.00089 -0.00089 -2.16361 D5 2.86111 0.00001 0.00000 0.00078 0.00078 2.86190 D6 -0.09446 0.00000 0.00000 -0.00011 -0.00011 -0.09456 D7 -0.87964 -0.00004 0.00000 0.00014 0.00014 -0.87949 D8 -2.68146 -0.00002 0.00000 -0.00031 -0.00031 -2.68178 D9 1.02212 -0.00002 0.00000 -0.00091 -0.00091 1.02121 D10 1.28843 0.00000 0.00000 0.00079 0.00079 1.28922 D11 -0.51339 0.00001 0.00000 0.00033 0.00033 -0.51306 D12 -3.09299 0.00001 0.00000 -0.00027 -0.00027 -3.09326 D13 -3.06254 -0.00001 0.00000 0.00012 0.00012 -3.06242 D14 1.41881 0.00001 0.00000 -0.00033 -0.00033 1.41848 D15 -1.16079 0.00001 0.00000 -0.00093 -0.00093 -1.16172 D16 0.00129 -0.00001 0.00000 -0.00157 -0.00157 -0.00028 D17 -2.96152 -0.00001 0.00000 -0.00124 -0.00124 -2.96276 D18 2.96313 0.00000 0.00000 -0.00072 -0.00072 2.96241 D19 0.00032 0.00000 0.00000 -0.00039 -0.00039 -0.00007 D20 -0.17514 0.00001 0.00000 0.00174 0.00174 -0.17340 D21 2.98355 0.00002 0.00000 0.00177 0.00177 2.98532 D22 -3.13399 0.00000 0.00000 0.00084 0.00084 -3.13315 D23 0.02470 0.00000 0.00000 0.00087 0.00087 0.02557 D24 -2.86237 0.00001 0.00000 0.00104 0.00104 -2.86134 D25 -0.79384 0.00000 0.00000 0.00065 0.00065 -0.79320 D26 0.64156 0.00000 0.00000 0.00232 0.00232 0.64388 D27 0.09419 0.00001 0.00000 0.00072 0.00072 0.09491 D28 2.16272 -0.00001 0.00000 0.00033 0.00033 2.16305 D29 -2.68507 0.00000 0.00000 0.00201 0.00201 -2.68306 D30 -0.02522 0.00000 0.00000 -0.00025 -0.00025 -0.02547 D31 3.13355 0.00000 0.00000 -0.00029 -0.00029 3.13326 D32 -2.98504 0.00000 0.00000 0.00003 0.00003 -2.98500 D33 0.17373 0.00000 0.00000 -0.00001 -0.00001 0.17372 D34 0.88022 -0.00004 0.00000 -0.00072 -0.00072 0.87950 D35 2.68263 -0.00002 0.00000 -0.00207 -0.00207 2.68056 D36 -1.02012 -0.00002 0.00000 -0.00313 -0.00313 -1.02325 D37 3.06310 -0.00003 0.00000 -0.00108 -0.00108 3.06202 D38 -1.41768 -0.00001 0.00000 -0.00242 -0.00242 -1.42010 D39 1.16276 -0.00001 0.00000 -0.00349 -0.00349 1.15927 D40 -1.28845 -0.00002 0.00000 -0.00073 -0.00073 -1.28919 D41 0.51395 -0.00001 0.00000 -0.00207 -0.00207 0.51188 D42 3.09439 -0.00001 0.00000 -0.00314 -0.00314 3.09125 D43 -0.02550 0.00000 0.00000 -0.00069 -0.00069 -0.02619 D44 3.12106 0.00000 0.00000 -0.00051 -0.00051 3.12054 D45 3.13393 0.00000 0.00000 -0.00066 -0.00066 3.13327 D46 -0.00270 0.00000 0.00000 -0.00048 -0.00048 -0.00318 D47 0.02572 0.00000 0.00000 0.00045 0.00045 0.02617 D48 -3.12073 0.00000 0.00000 0.00018 0.00018 -3.12054 D49 -3.13379 0.00000 0.00000 0.00050 0.00050 -3.13329 D50 0.00295 0.00000 0.00000 0.00023 0.00023 0.00318 D51 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 D52 3.13678 0.00000 0.00000 -0.00015 -0.00015 3.13663 D53 -3.13696 0.00000 0.00000 0.00028 0.00028 -3.13668 D54 -0.00014 0.00000 0.00000 0.00011 0.00011 -0.00003 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.006704 0.001800 NO RMS Displacement 0.001211 0.001200 NO Predicted change in Energy=-2.533310D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323372 -1.348085 -0.796437 2 6 0 -0.845822 -0.697980 -0.481091 3 6 0 -0.866236 0.759281 -0.397132 4 6 0 0.283832 1.473548 -0.633522 5 1 0 -1.981544 -2.514303 -0.066370 6 1 0 1.055947 -0.974988 -1.505859 7 6 0 -2.014575 -1.426653 -0.004835 8 6 0 -2.054122 1.395542 0.157672 9 1 0 0.371341 2.511679 -0.333997 10 6 0 -3.123816 0.666699 0.558086 11 6 0 -3.103556 -0.778742 0.474862 12 1 0 -2.051605 2.483567 0.221392 13 1 0 -4.021175 1.139992 0.955358 14 1 0 -3.986694 -1.319373 0.813784 15 16 0 1.546374 -0.001418 0.720760 16 1 0 0.440556 -2.410934 -0.618620 17 1 0 1.024896 1.205960 -1.380794 18 8 0 2.891369 0.043784 0.249966 19 8 0 1.077711 -0.083393 2.062861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374444 0.000000 3 C 2.452672 1.459820 0.000000 4 C 2.826608 2.452526 1.374304 0.000000 5 H 2.684344 2.181946 3.474143 4.621314 0.000000 6 H 1.085885 2.177983 2.816337 2.711542 3.697022 7 C 2.469576 1.457315 2.500177 3.753543 1.089890 8 C 3.753704 2.500168 1.457295 2.469433 3.916932 9 H 3.887664 3.435845 2.146272 1.084016 5.555915 10 C 4.216301 2.851577 2.453096 3.699053 3.437079 11 C 3.699215 2.453106 2.851576 4.216126 2.136356 12 H 4.621476 3.474137 2.181933 2.684265 5.006638 13 H 5.304187 3.940100 3.453666 4.600965 4.307888 14 H 4.601120 3.453680 3.940099 5.304007 2.494625 15 S 2.368783 2.766270 2.765688 2.367196 4.402315 16 H 1.083974 2.146602 3.436135 3.887671 2.486410 17 H 2.712333 2.816743 2.177956 1.085907 4.960519 18 O 3.102719 3.879595 3.879467 3.102261 5.512637 19 O 3.216218 3.247983 3.246628 3.213221 4.449943 6 7 8 9 10 6 H 0.000000 7 C 3.447489 0.000000 8 C 4.249621 2.827147 0.000000 9 H 3.741497 4.616428 2.714842 0.000000 10 C 4.942208 2.435040 1.354912 4.051652 0.000000 11 C 4.611208 1.354909 2.435042 4.853456 1.447977 12 H 4.960028 3.916934 1.089892 2.485943 2.136353 13 H 6.025603 3.396481 2.137967 4.778928 1.089534 14 H 5.561257 2.137966 3.396481 5.914967 2.180465 15 S 2.479151 3.903606 3.902837 2.967974 4.720542 16 H 1.796619 2.715365 4.616851 4.931321 4.853990 17 H 2.184752 4.249976 3.447197 1.796614 4.611059 18 O 2.736712 5.127903 5.127733 3.575201 6.055197 19 O 3.678475 3.954990 3.952894 3.602539 4.525463 11 12 13 14 15 11 C 0.000000 12 H 3.437078 0.000000 13 H 2.180468 2.494615 0.000000 14 H 1.089534 4.307882 2.463678 0.000000 15 S 4.720863 4.401132 5.688185 5.688629 0.000000 16 H 4.052220 5.556314 5.915533 4.779522 2.970277 17 H 4.942329 3.696503 5.561006 6.025738 2.479158 18 O 6.055267 5.512381 7.034381 7.034475 1.425728 19 O 4.526394 4.446673 5.359279 5.360600 1.423938 16 17 18 19 16 H 0.000000 17 H 3.742230 0.000000 18 O 3.575831 2.737472 0.000000 19 O 3.607459 3.677496 2.567512 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 0.484632 -1.415411 -0.988679 2 6 0 -0.656415 -0.731123 -0.643922 3 6 0 -0.655966 0.728696 -0.645979 4 6 0 0.485507 1.411194 -0.992313 5 1 0 -1.784802 -2.503353 -0.054999 6 1 0 1.177300 -1.095316 -1.761268 7 6 0 -1.802296 -1.413605 -0.056605 8 6 0 -1.801446 1.413539 -0.060679 9 1 0 0.602077 2.463800 -0.760963 10 6 0 -2.853007 0.724997 0.445202 11 6 0 -2.853438 -0.722978 0.447296 12 1 0 -1.783323 2.503279 -0.062237 13 1 0 -3.719722 1.233717 0.866027 14 1 0 -3.720443 -1.229959 0.869618 15 16 0 1.811015 0.000560 0.370316 16 1 0 0.600758 -2.467517 -0.755036 17 1 0 1.177437 1.089433 -1.764904 18 8 0 3.125735 -0.001384 -0.181235 19 8 0 1.422898 0.004521 1.740334 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054533 0.7009964 0.6544981 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 337.7035676265 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001235 -0.000088 0.000100 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.400186595738E-02 A.U. after 12 cycles NFock= 11 Conv=0.91D-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 -0.000144227 0.000148270 0.000056837 2 6 0.000150728 -0.000105179 -0.000042657 3 6 -0.000027769 -0.000034780 0.000012282 4 6 0.000033468 0.000018358 -0.000016999 5 1 0.000000466 0.000000313 -0.000005975 6 1 -0.000006064 -0.000018788 -0.000008738 7 6 0.000020083 0.000001290 -0.000006668 8 6 0.000007647 -0.000000903 0.000006689 9 1 0.000007238 0.000005894 -0.000004862 10 6 -0.000007181 -0.000003984 0.000001284 11 6 -0.000003930 0.000002122 0.000003816 12 1 0.000000525 0.000000724 -0.000003617 13 1 -0.000000730 -0.000001290 0.000001158 14 1 -0.000000396 0.000000810 0.000001834 15 16 -0.000012820 -0.000014025 -0.000003372 16 1 -0.000009101 0.000011772 0.000013843 17 1 0.000000961 -0.000006231 0.000004428 18 8 -0.000001882 0.000007350 -0.000000670 19 8 -0.000007016 -0.000011723 -0.000008612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150728 RMS 0.000039281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196151 RMS 0.000021041 Search for a saddle point. Step number 30 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 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 0 Eigenvalues --- -0.05270 0.00509 0.00627 0.00659 0.00772 Eigenvalues --- 0.01182 0.01241 0.01571 0.01864 0.01920 Eigenvalues --- 0.02243 0.02539 0.02679 0.02705 0.03057 Eigenvalues --- 0.03156 0.03553 0.03751 0.04472 0.04713 Eigenvalues --- 0.04782 0.05430 0.05906 0.06646 0.10269 Eigenvalues --- 0.10828 0.10942 0.11234 0.11459 0.12126 Eigenvalues --- 0.15000 0.15405 0.16195 0.23905 0.23949 Eigenvalues --- 0.25338 0.25742 0.26288 0.26408 0.27636 Eigenvalues --- 0.28093 0.32198 0.37372 0.42411 0.45185 Eigenvalues --- 0.47976 0.49274 0.51715 0.53978 0.57746 Eigenvalues --- 0.72513 Eigenvectors required to have negative eigenvalues: R3 R10 D26 D1 D2 1 -0.62495 -0.54320 0.23470 -0.21553 -0.18538 D29 A31 A18 A4 D25 1 0.17376 0.15130 0.11860 0.11768 0.09083 RFO step: Lambda0=2.890625888D-09 Lambda=-3.30658429D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063000 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59732 -0.00020 0.00000 -0.00061 -0.00061 2.59672 R2 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R3 4.47635 -0.00003 0.00000 -0.00129 -0.00129 4.47506 R4 2.04841 -0.00001 0.00000 0.00008 0.00008 2.04850 R5 2.75866 -0.00001 0.00000 0.00007 0.00007 2.75873 R6 2.75393 -0.00002 0.00000 0.00001 0.00001 2.75394 R7 2.59706 0.00003 0.00000 -0.00003 -0.00003 2.59703 R8 2.75389 0.00000 0.00000 0.00002 0.00002 2.75391 R9 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R10 4.47335 -0.00001 0.00000 0.00146 0.00146 4.47481 R11 2.05207 0.00000 0.00000 -0.00005 -0.00005 2.05202 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.56041 0.00001 0.00000 0.00001 0.00001 2.56042 R14 2.56041 0.00001 0.00000 0.00001 0.00001 2.56042 R15 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R16 2.73628 0.00000 0.00000 0.00003 0.00003 2.73631 R17 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R18 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R19 2.69424 0.00000 0.00000 -0.00003 -0.00003 2.69420 R20 2.69085 -0.00001 0.00000 -0.00002 -0.00002 2.69083 A1 2.16671 0.00002 0.00000 0.00038 0.00038 2.16710 A2 1.59414 0.00002 0.00000 0.00033 0.00033 1.59448 A3 2.11543 -0.00002 0.00000 -0.00029 -0.00029 2.11514 A4 1.44527 0.00001 0.00000 0.00095 0.00095 1.44621 A5 1.95102 0.00000 0.00000 -0.00022 -0.00022 1.95080 A6 1.97855 -0.00002 0.00000 -0.00083 -0.00083 1.97772 A7 2.09123 0.00002 0.00000 -0.00008 -0.00008 2.09115 A8 2.11847 -0.00002 0.00000 0.00005 0.00005 2.11852 A9 2.05910 0.00000 0.00000 -0.00002 -0.00002 2.05908 A10 2.09119 -0.00001 0.00000 -0.00010 -0.00010 2.09110 A11 2.05911 0.00000 0.00000 0.00000 0.00000 2.05911 A12 2.11847 0.00001 0.00000 0.00009 0.00009 2.11855 A13 2.11502 0.00002 0.00000 0.00012 0.00012 2.11515 A14 1.59488 -0.00003 0.00000 -0.00054 -0.00054 1.59435 A15 2.16686 -0.00001 0.00000 0.00011 0.00011 2.16697 A16 1.97749 0.00000 0.00000 0.00029 0.00029 1.97778 A17 1.95093 0.00000 0.00000 0.00001 0.00001 1.95094 A18 1.44666 0.00001 0.00000 -0.00040 -0.00040 1.44626 A19 2.04455 0.00000 0.00000 -0.00005 -0.00005 2.04450 A20 2.11903 0.00000 0.00000 0.00002 0.00002 2.11905 A21 2.11948 0.00000 0.00000 0.00003 0.00003 2.11950 A22 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A23 2.04455 0.00000 0.00000 -0.00005 -0.00005 2.04451 A24 2.11946 0.00000 0.00000 0.00004 0.00004 2.11951 A25 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A26 2.12272 0.00000 0.00000 0.00003 0.00003 2.12275 A27 2.05570 0.00000 0.00000 -0.00003 -0.00003 2.05567 A28 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A29 2.12272 0.00000 0.00000 0.00002 0.00002 2.12274 A30 2.05569 0.00000 0.00000 -0.00003 -0.00003 2.05567 A31 1.27911 -0.00001 0.00000 -0.00021 -0.00021 1.27890 A32 1.86877 0.00001 0.00000 0.00039 0.00039 1.86916 A33 1.98343 -0.00001 0.00000 -0.00077 -0.00077 1.98267 A34 1.86970 -0.00001 0.00000 -0.00016 -0.00016 1.86955 A35 1.98182 0.00001 0.00000 0.00033 0.00033 1.98215 A36 2.24408 0.00000 0.00000 0.00021 0.00021 2.24429 D1 -0.64205 -0.00001 0.00000 -0.00118 -0.00118 -0.64323 D2 2.68467 -0.00001 0.00000 -0.00082 -0.00082 2.68385 D3 0.79285 0.00001 0.00000 0.00017 0.00017 0.79302 D4 -2.16361 0.00001 0.00000 0.00052 0.00052 -2.16309 D5 2.86190 0.00000 0.00000 -0.00071 -0.00071 2.86119 D6 -0.09456 0.00000 0.00000 -0.00036 -0.00036 -0.09492 D7 -0.87949 -0.00002 0.00000 -0.00026 -0.00026 -0.87975 D8 -2.68178 -0.00001 0.00000 0.00005 0.00005 -2.68172 D9 1.02121 -0.00001 0.00000 0.00016 0.00016 1.02137 D10 1.28922 -0.00001 0.00000 0.00003 0.00003 1.28925 D11 -0.51306 0.00001 0.00000 0.00034 0.00034 -0.51272 D12 -3.09326 0.00000 0.00000 0.00045 0.00045 -3.09281 D13 -3.06242 -0.00001 0.00000 0.00016 0.00016 -3.06226 D14 1.41848 0.00001 0.00000 0.00047 0.00047 1.41895 D15 -1.16172 0.00001 0.00000 0.00058 0.00058 -1.16114 D16 -0.00028 0.00000 0.00000 0.00069 0.00069 0.00041 D17 -2.96276 0.00000 0.00000 0.00071 0.00071 -2.96205 D18 2.96241 0.00000 0.00000 0.00035 0.00035 2.96276 D19 -0.00007 0.00000 0.00000 0.00037 0.00037 0.00030 D20 -0.17340 0.00000 0.00000 -0.00094 -0.00094 -0.17434 D21 2.98532 0.00000 0.00000 -0.00090 -0.00090 2.98442 D22 -3.13315 0.00000 0.00000 -0.00059 -0.00059 -3.13374 D23 0.02557 0.00000 0.00000 -0.00054 -0.00054 0.02503 D24 -2.86134 0.00000 0.00000 -0.00040 -0.00040 -2.86173 D25 -0.79320 -0.00001 0.00000 -0.00038 -0.00038 -0.79358 D26 0.64388 -0.00001 0.00000 -0.00124 -0.00124 0.64264 D27 0.09491 0.00000 0.00000 -0.00043 -0.00043 0.09448 D28 2.16305 -0.00001 0.00000 -0.00041 -0.00041 2.16264 D29 -2.68306 -0.00001 0.00000 -0.00127 -0.00127 -2.68433 D30 -0.02547 0.00000 0.00000 -0.00005 -0.00005 -0.02552 D31 3.13326 0.00000 0.00000 0.00001 0.00001 3.13327 D32 -2.98500 0.00000 0.00000 0.00000 0.00000 -2.98501 D33 0.17372 0.00000 0.00000 0.00005 0.00005 0.17378 D34 0.87950 -0.00002 0.00000 0.00033 0.00033 0.87983 D35 2.68056 0.00000 0.00000 0.00073 0.00073 2.68129 D36 -1.02325 0.00000 0.00000 0.00131 0.00131 -1.02194 D37 3.06202 -0.00001 0.00000 0.00027 0.00027 3.06229 D38 -1.42010 0.00000 0.00000 0.00068 0.00068 -1.41943 D39 1.15927 0.00001 0.00000 0.00125 0.00125 1.16052 D40 -1.28919 -0.00001 0.00000 0.00012 0.00012 -1.28906 D41 0.51188 0.00000 0.00000 0.00053 0.00053 0.51241 D42 3.09125 0.00001 0.00000 0.00110 0.00110 3.09235 D43 -0.02619 0.00000 0.00000 0.00037 0.00037 -0.02582 D44 3.12054 0.00000 0.00000 0.00029 0.00029 3.12083 D45 3.13327 0.00000 0.00000 0.00042 0.00042 3.13369 D46 -0.00318 0.00000 0.00000 0.00034 0.00034 -0.00284 D47 0.02617 0.00000 0.00000 -0.00014 -0.00014 0.02604 D48 -3.12054 0.00000 0.00000 -0.00004 -0.00004 -3.12058 D49 -3.13329 0.00000 0.00000 -0.00020 -0.00020 -3.13349 D50 0.00318 0.00000 0.00000 -0.00010 -0.00010 0.00308 D51 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D52 3.13663 0.00000 0.00000 0.00005 0.00005 3.13668 D53 -3.13668 0.00000 0.00000 -0.00012 -0.00012 -3.13680 D54 -0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00008 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002609 0.001800 NO RMS Displacement 0.000630 0.001200 YES Predicted change in Energy=-1.638744D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323446 -1.347556 -0.796264 2 6 0 -0.845699 -0.697803 -0.481401 3 6 0 -0.866273 0.759493 -0.397475 4 6 0 0.283673 1.473780 -0.634295 5 1 0 -1.981440 -2.514196 -0.067174 6 1 0 1.055947 -0.975184 -1.506140 7 6 0 -2.014392 -1.426572 -0.005131 8 6 0 -2.054048 1.395626 0.157743 9 1 0 0.371235 2.512038 -0.335231 10 6 0 -3.123532 0.666664 0.558518 11 6 0 -3.103212 -0.778781 0.475118 12 1 0 -2.051603 2.483655 0.221400 13 1 0 -4.020806 1.139828 0.956134 14 1 0 -3.986206 -1.319484 0.814303 15 16 0 1.545927 -0.001716 0.721025 16 1 0 0.440700 -2.410315 -0.617680 17 1 0 1.025075 1.205667 -1.381004 18 8 0 2.891133 0.043814 0.250918 19 8 0 1.076334 -0.084773 2.062721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374124 0.000000 3 C 2.452370 1.459856 0.000000 4 C 2.826262 2.452475 1.374288 0.000000 5 H 2.684235 2.181920 3.474153 4.621290 0.000000 6 H 1.085884 2.177909 2.816588 2.711816 3.696607 7 C 2.469336 1.457320 2.500198 3.753531 1.089891 8 C 3.753352 2.500212 1.457306 2.469488 3.916959 9 H 3.887326 3.435895 2.146326 1.084014 5.556075 10 C 4.215943 2.851619 2.453112 3.699093 3.437112 11 C 3.698905 2.453131 2.851596 4.216138 2.136379 12 H 4.621112 3.474163 2.181913 2.684320 5.006667 13 H 5.303820 3.940140 3.453692 4.601036 4.307907 14 H 4.600849 3.453711 3.940118 5.304020 2.494679 15 S 2.368102 2.765906 2.765717 2.367966 4.401833 16 H 1.084019 2.146180 3.435746 3.887304 2.486084 17 H 2.711670 2.816430 2.177980 1.085880 4.960108 18 O 3.102502 3.879458 3.879524 3.102781 5.512401 19 O 3.214850 3.246933 3.246394 3.214233 4.448431 6 7 8 9 10 6 H 0.000000 7 C 3.447283 0.000000 8 C 4.249860 2.827172 0.000000 9 H 3.741734 4.616582 2.715032 0.000000 10 C 4.942320 2.435062 1.354918 4.051863 0.000000 11 C 4.611134 1.354917 2.435060 4.853652 1.447992 12 H 4.960325 3.916959 1.089892 2.486119 2.136384 13 H 6.025736 3.396488 2.137989 4.779186 1.089533 14 H 5.561142 2.137987 3.396487 5.915174 2.180462 15 S 2.479512 3.902997 3.902521 2.968929 4.719851 16 H 1.796522 2.714856 4.616301 4.930940 4.853349 17 H 2.184656 4.249714 3.447437 1.796595 4.611205 18 O 2.737429 5.127550 5.127464 3.575693 6.054647 19 O 3.678318 3.953356 3.952191 3.604270 4.523954 11 12 13 14 15 11 C 0.000000 12 H 3.437112 0.000000 13 H 2.180462 2.494688 0.000000 14 H 1.089534 4.307910 2.463641 0.000000 15 S 4.720041 4.401013 5.687435 5.687680 0.000000 16 H 4.051595 5.555769 5.914849 4.778910 2.969008 17 H 4.942264 3.696877 5.561247 6.025670 2.479432 18 O 6.054675 5.512198 7.033738 7.033759 1.425711 19 O 4.524459 4.446490 5.357707 5.358392 1.423926 16 17 18 19 16 H 0.000000 17 H 3.741589 0.000000 18 O 3.575169 2.737744 0.000000 19 O 3.605098 3.677921 2.567618 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 0.485018 -1.413823 -0.989936 2 6 0 -0.656083 -0.730359 -0.644999 3 6 0 -0.655957 0.729497 -0.645729 4 6 0 0.485292 1.412439 -0.991862 5 1 0 -1.784321 -2.503356 -0.058197 6 1 0 1.177535 -1.093683 -1.762642 7 6 0 -1.801825 -1.413606 -0.058289 8 6 0 -1.801371 1.413565 -0.059370 9 1 0 0.601776 2.464941 -0.760007 10 6 0 -2.852623 0.724338 0.446237 11 6 0 -2.852844 -0.723653 0.446809 12 1 0 -1.783444 2.503310 -0.059977 13 1 0 -3.719286 1.232463 0.867887 14 1 0 -3.719632 -1.231178 0.868926 15 16 0 1.810735 0.000221 0.370528 16 1 0 0.601379 -2.465998 -0.756517 17 1 0 1.177616 1.090973 -1.764185 18 8 0 3.125706 -0.000702 -0.180383 19 8 0 1.421666 0.001779 1.740269 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052357 0.7011465 0.6546730 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 337.7140527596 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000532 0.000048 -0.000036 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.400178326515E-02 A.U. after 12 cycles NFock= 11 Conv=0.70D-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 0.000118630 -0.000109366 -0.000043285 2 6 -0.000125220 0.000073936 0.000041947 3 6 0.000015977 0.000017158 -0.000016634 4 6 -0.000027736 0.000017902 0.000009827 5 1 -0.000000529 0.000000216 0.000005015 6 1 0.000007028 0.000014497 0.000008952 7 6 -0.000017702 0.000005118 0.000014561 8 6 -0.000010739 -0.000003802 -0.000003322 9 1 0.000003622 -0.000001814 -0.000002219 10 6 0.000011254 0.000005087 -0.000003073 11 6 0.000009758 -0.000005317 -0.000008157 12 1 -0.000002443 -0.000000613 0.000000460 13 1 0.000002479 0.000000841 0.000002984 14 1 -0.000000050 -0.000000427 -0.000003353 15 16 0.000011487 0.000000513 0.000000938 16 1 0.000002692 -0.000008787 -0.000010090 17 1 -0.000001146 -0.000003684 -0.000001362 18 8 0.000000482 0.000003037 0.000003850 19 8 0.000002156 -0.000004496 0.000002961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125220 RMS 0.000030974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152415 RMS 0.000016130 Search for a saddle point. Step number 31 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 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 0 0 Eigenvalues --- -0.05232 0.00108 0.00505 0.00629 0.00709 Eigenvalues --- 0.01199 0.01231 0.01579 0.01891 0.01943 Eigenvalues --- 0.02255 0.02532 0.02677 0.02705 0.03061 Eigenvalues --- 0.03185 0.03553 0.03800 0.04552 0.04738 Eigenvalues --- 0.05088 0.05440 0.05908 0.06611 0.10279 Eigenvalues --- 0.10832 0.10943 0.11264 0.11526 0.12180 Eigenvalues --- 0.15011 0.15415 0.16216 0.23911 0.23959 Eigenvalues --- 0.25488 0.25751 0.26288 0.26409 0.27638 Eigenvalues --- 0.28094 0.32276 0.39424 0.42823 0.45187 Eigenvalues --- 0.47977 0.49825 0.51721 0.54270 0.57810 Eigenvalues --- 0.72524 Eigenvectors required to have negative eigenvalues: R3 R10 D26 D1 D29 1 -0.62312 -0.54078 0.24298 -0.20822 0.18247 D2 A31 A18 A4 D25 1 -0.18050 0.15187 0.11650 0.11410 0.09930 RFO step: Lambda0=1.435644773D-09 Lambda=-9.35559146D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028166 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59672 0.00015 0.00000 0.00033 0.00033 2.59705 R2 2.05202 0.00000 0.00000 0.00001 0.00001 2.05203 R3 4.47506 0.00001 0.00000 -0.00027 -0.00027 4.47480 R4 2.04850 0.00001 0.00000 -0.00002 -0.00002 2.04848 R5 2.75873 0.00001 0.00000 -0.00002 -0.00002 2.75871 R6 2.75394 0.00001 0.00000 -0.00003 -0.00003 2.75391 R7 2.59703 -0.00001 0.00000 -0.00003 -0.00003 2.59700 R8 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R9 2.04849 0.00000 0.00000 -0.00002 -0.00002 2.04847 R10 4.47481 0.00002 0.00000 0.00014 0.00014 4.47495 R11 2.05202 0.00000 0.00000 0.00001 0.00001 2.05203 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.56042 -0.00002 0.00000 -0.00001 -0.00001 2.56041 R14 2.56042 -0.00001 0.00000 -0.00001 -0.00001 2.56041 R15 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R16 2.73631 0.00000 0.00000 -0.00002 -0.00002 2.73629 R17 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R18 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R19 2.69420 0.00000 0.00000 0.00001 0.00001 2.69421 R20 2.69083 0.00000 0.00000 0.00001 0.00001 2.69084 A1 2.16710 -0.00001 0.00000 -0.00017 -0.00017 2.16692 A2 1.59448 -0.00002 0.00000 -0.00006 -0.00006 1.59442 A3 2.11514 0.00002 0.00000 0.00005 0.00005 2.11519 A4 1.44621 0.00000 0.00000 -0.00005 -0.00005 1.44616 A5 1.95080 0.00000 0.00000 0.00010 0.00010 1.95090 A6 1.97772 0.00001 0.00000 0.00015 0.00015 1.97787 A7 2.09115 -0.00001 0.00000 0.00002 0.00002 2.09116 A8 2.11852 0.00002 0.00000 -0.00003 -0.00003 2.11849 A9 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A10 2.09110 0.00002 0.00000 0.00006 0.00006 2.09116 A11 2.05911 -0.00001 0.00000 -0.00002 -0.00002 2.05909 A12 2.11855 -0.00001 0.00000 -0.00005 -0.00005 2.11850 A13 2.11515 -0.00001 0.00000 0.00006 0.00006 2.11520 A14 1.59435 0.00001 0.00000 0.00005 0.00005 1.59440 A15 2.16697 0.00000 0.00000 -0.00005 -0.00005 2.16691 A16 1.97778 0.00000 0.00000 0.00013 0.00013 1.97791 A17 1.95094 0.00000 0.00000 -0.00001 -0.00001 1.95092 A18 1.44626 -0.00001 0.00000 -0.00017 -0.00017 1.44608 A19 2.04450 0.00000 0.00000 0.00002 0.00002 2.04452 A20 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11905 A21 2.11950 0.00000 0.00000 -0.00002 -0.00002 2.11948 A22 2.11904 0.00000 0.00000 0.00001 0.00001 2.11905 A23 2.04451 0.00000 0.00000 0.00001 0.00001 2.04452 A24 2.11951 0.00000 0.00000 -0.00002 -0.00002 2.11948 A25 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A26 2.12275 0.00000 0.00000 -0.00001 -0.00001 2.12273 A27 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A28 2.10477 0.00000 0.00000 0.00000 0.00000 2.10476 A29 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A30 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A31 1.27890 0.00002 0.00000 0.00010 0.00010 1.27900 A32 1.86916 -0.00001 0.00000 0.00022 0.00022 1.86939 A33 1.98267 0.00000 0.00000 -0.00027 -0.00027 1.98240 A34 1.86955 0.00000 0.00000 -0.00015 -0.00015 1.86940 A35 1.98215 -0.00001 0.00000 0.00028 0.00028 1.98244 A36 2.24429 0.00000 0.00000 -0.00009 -0.00009 2.24420 D1 -0.64323 0.00001 0.00000 0.00028 0.00028 -0.64295 D2 2.68385 0.00001 0.00000 0.00021 0.00021 2.68406 D3 0.79302 0.00000 0.00000 0.00019 0.00019 0.79320 D4 -2.16309 0.00000 0.00000 0.00011 0.00011 -2.16298 D5 2.86119 0.00000 0.00000 0.00035 0.00035 2.86153 D6 -0.09492 0.00000 0.00000 0.00028 0.00028 -0.09464 D7 -0.87975 0.00001 0.00000 0.00006 0.00006 -0.87969 D8 -2.68172 0.00001 0.00000 0.00025 0.00025 -2.68148 D9 1.02137 0.00001 0.00000 0.00045 0.00045 1.02182 D10 1.28925 0.00000 0.00000 -0.00011 -0.00011 1.28915 D11 -0.51272 0.00000 0.00000 0.00008 0.00008 -0.51264 D12 -3.09281 0.00000 0.00000 0.00029 0.00029 -3.09253 D13 -3.06226 0.00000 0.00000 -0.00002 -0.00002 -3.06228 D14 1.41895 0.00000 0.00000 0.00017 0.00017 1.41912 D15 -1.16114 0.00000 0.00000 0.00037 0.00037 -1.16077 D16 0.00041 -0.00001 0.00000 -0.00037 -0.00037 0.00004 D17 -2.96205 0.00000 0.00000 -0.00031 -0.00031 -2.96236 D18 2.96276 0.00000 0.00000 -0.00030 -0.00030 2.96246 D19 0.00030 0.00000 0.00000 -0.00024 -0.00024 0.00006 D20 -0.17434 0.00000 0.00000 0.00033 0.00033 -0.17401 D21 2.98442 0.00000 0.00000 0.00032 0.00032 2.98474 D22 -3.13374 0.00000 0.00000 0.00026 0.00026 -3.13348 D23 0.02503 0.00000 0.00000 0.00025 0.00025 0.02528 D24 -2.86173 0.00000 0.00000 0.00014 0.00014 -2.86159 D25 -0.79358 0.00001 0.00000 0.00036 0.00036 -0.79322 D26 0.64264 0.00001 0.00000 0.00019 0.00019 0.64283 D27 0.09448 0.00000 0.00000 0.00009 0.00009 0.09456 D28 2.16264 0.00001 0.00000 0.00030 0.00030 2.16294 D29 -2.68433 0.00000 0.00000 0.00013 0.00013 -2.68420 D30 -0.02552 0.00000 0.00000 0.00015 0.00015 -0.02537 D31 3.13327 0.00000 0.00000 0.00012 0.00012 3.13339 D32 -2.98501 0.00000 0.00000 0.00019 0.00019 -2.98481 D33 0.17378 0.00000 0.00000 0.00017 0.00017 0.17394 D34 0.87983 0.00001 0.00000 -0.00011 -0.00011 0.87972 D35 2.68129 0.00001 0.00000 0.00019 0.00019 2.68149 D36 -1.02194 0.00000 0.00000 0.00020 0.00020 -1.02174 D37 3.06229 0.00001 0.00000 0.00003 0.00003 3.06232 D38 -1.41943 0.00001 0.00000 0.00033 0.00033 -1.41910 D39 1.16052 0.00000 0.00000 0.00033 0.00033 1.16085 D40 -1.28906 0.00001 0.00000 -0.00006 -0.00006 -1.28912 D41 0.51241 0.00000 0.00000 0.00024 0.00024 0.51265 D42 3.09235 0.00000 0.00000 0.00025 0.00025 3.09260 D43 -0.02582 0.00000 0.00000 -0.00014 -0.00014 -0.02596 D44 3.12083 0.00000 0.00000 -0.00014 -0.00014 3.12070 D45 3.13369 0.00000 0.00000 -0.00016 -0.00016 3.13353 D46 -0.00284 0.00000 0.00000 -0.00015 -0.00015 -0.00300 D47 0.02604 0.00000 0.00000 -0.00004 -0.00004 0.02600 D48 -3.12058 0.00000 0.00000 -0.00008 -0.00008 -3.12066 D49 -3.13349 0.00000 0.00000 -0.00001 -0.00001 -3.13350 D50 0.00308 0.00000 0.00000 -0.00005 -0.00005 0.00303 D51 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D52 3.13668 0.00000 0.00000 0.00003 0.00003 3.13671 D53 -3.13680 0.00000 0.00000 0.00008 0.00008 -3.13672 D54 -0.00008 0.00000 0.00000 0.00007 0.00007 0.00000 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001837 0.001800 NO RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-4.605988D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323533 -1.347613 -0.796306 2 6 0 -0.845712 -0.697754 -0.481279 3 6 0 -0.866303 0.759538 -0.397487 4 6 0 0.283638 1.473865 -0.634119 5 1 0 -1.981259 -2.514159 -0.066552 6 1 0 1.055928 -0.975031 -1.506187 7 6 0 -2.014322 -1.426518 -0.004839 8 6 0 -2.054175 1.395690 0.157507 9 1 0 0.371181 2.512105 -0.335022 10 6 0 -3.123636 0.666737 0.558340 11 6 0 -3.103224 -0.778714 0.475193 12 1 0 -2.051824 2.483730 0.220976 13 1 0 -4.020942 1.139925 0.955855 14 1 0 -3.986212 -1.319421 0.814388 15 16 0 1.545992 -0.001924 0.720915 16 1 0 0.440758 -2.410404 -0.617955 17 1 0 1.025101 1.205784 -1.380790 18 8 0 2.891191 0.044093 0.250825 19 8 0 1.076543 -0.085745 2.062622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374297 0.000000 3 C 2.452519 1.459844 0.000000 4 C 2.826417 2.452493 1.374272 0.000000 5 H 2.684294 2.181924 3.474152 4.621279 0.000000 6 H 1.085887 2.177971 2.816544 2.711832 3.696751 7 C 2.469456 1.457306 2.500192 3.753510 1.089892 8 C 3.753528 2.500188 1.457309 2.469444 3.916942 9 H 3.887476 3.435900 2.146336 1.084004 5.556021 10 C 4.216117 2.851593 2.453114 3.699044 3.437093 11 C 3.699057 2.453111 2.851597 4.216102 2.136367 12 H 4.621296 3.474149 2.181925 2.684287 5.006650 13 H 5.303997 3.940115 3.453690 4.600972 4.307894 14 H 4.600982 3.453688 3.940119 5.303983 2.494652 15 S 2.367962 2.765808 2.765830 2.368039 4.401468 16 H 1.084009 2.146359 3.435920 3.887479 2.486157 17 H 2.711763 2.816473 2.177942 1.085888 4.960181 18 O 3.102611 3.879531 3.879553 3.102694 5.512364 19 O 3.214468 3.246698 3.246736 3.214575 4.447553 6 7 8 9 10 6 H 0.000000 7 C 3.447365 0.000000 8 C 4.249817 2.827155 0.000000 9 H 3.741741 4.616535 2.715017 0.000000 10 C 4.942311 2.435049 1.354912 4.051817 0.000000 11 C 4.611178 1.354913 2.435048 4.853599 1.447984 12 H 4.960267 3.916942 1.089892 2.486140 2.136366 13 H 6.025721 3.396482 2.137978 4.779120 1.089534 14 H 5.561191 2.137978 3.396481 5.915116 2.180463 15 S 2.479331 3.902822 3.902814 2.969095 4.720059 16 H 1.796576 2.715025 4.616534 4.931123 4.853593 17 H 2.184635 4.249747 3.447371 1.796584 4.611162 18 O 2.737498 5.127585 5.127590 3.575577 6.054783 19 O 3.677996 3.952912 3.952912 3.604865 4.524445 11 12 13 14 15 11 C 0.000000 12 H 3.437093 0.000000 13 H 2.180463 2.494651 0.000000 14 H 1.089534 4.307894 2.463656 0.000000 15 S 4.720063 4.401442 5.687686 5.687689 0.000000 16 H 4.051814 5.556016 5.915107 4.779112 2.968987 17 H 4.942264 3.696791 5.561187 6.025672 2.479324 18 O 6.054781 5.512360 7.033883 7.033878 1.425716 19 O 4.524444 4.447532 5.358317 5.358314 1.423933 16 17 18 19 16 H 0.000000 17 H 3.741683 0.000000 18 O 3.575466 2.737514 0.000000 19 O 3.604684 3.678013 2.567570 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 0.485208 -1.413176 -0.990807 2 6 0 -0.656043 -0.729899 -0.645305 3 6 0 -0.656063 0.729945 -0.645288 4 6 0 0.485138 1.413241 -0.990815 5 1 0 -1.783913 -2.503329 -0.059092 6 1 0 1.177602 -1.092303 -1.763323 7 6 0 -1.801640 -1.413581 -0.058852 8 6 0 -1.801650 1.413574 -0.058747 9 1 0 0.601515 2.465597 -0.758290 10 6 0 -2.852822 0.723966 0.446492 11 6 0 -2.852816 -0.724018 0.446440 12 1 0 -1.783918 2.503321 -0.058879 13 1 0 -3.719568 1.231784 0.868340 14 1 0 -3.719558 -1.231873 0.868254 15 16 0 1.810767 0.000005 0.370464 16 1 0 0.601612 -2.465526 -0.758247 17 1 0 1.177559 1.092332 -1.763293 18 8 0 3.125743 0.000010 -0.180448 19 8 0 1.421823 -0.000059 1.740247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052832 0.7011248 0.6546403 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 337.7120420737 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000336 -0.000005 -0.000030 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.400173860788E-02 A.U. after 11 cycles NFock= 10 Conv=0.55D-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 -0.000011168 0.000002212 0.000000453 2 6 0.000009360 -0.000007679 -0.000001993 3 6 -0.000005949 -0.000007320 0.000005594 4 6 0.000007229 0.000006749 -0.000004470 5 1 0.000000242 0.000000053 0.000001097 6 1 -0.000000525 0.000002568 0.000000247 7 6 -0.000001789 0.000000577 0.000001002 8 6 -0.000003525 0.000000284 -0.000001369 9 1 0.000001675 0.000001091 0.000000259 10 6 0.000001609 0.000001430 -0.000001073 11 6 0.000001340 -0.000001413 -0.000002398 12 1 -0.000000199 -0.000000067 0.000000115 13 1 0.000000482 0.000000063 0.000000883 14 1 0.000000160 -0.000000081 0.000000035 15 16 0.000001696 -0.000000791 0.000003112 16 1 -0.000000621 0.000001304 -0.000000715 17 1 -0.000000044 0.000000441 -0.000001301 18 8 0.000000471 0.000000273 -0.000000283 19 8 -0.000000447 0.000000305 0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011168 RMS 0.000003204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011080 RMS 0.000001710 Search for a saddle point. Step number 32 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 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 0 0 0 Eigenvalues --- -0.05174 0.00199 0.00527 0.00681 0.00721 Eigenvalues --- 0.01175 0.01217 0.01656 0.01808 0.01963 Eigenvalues --- 0.02245 0.02529 0.02678 0.02700 0.03036 Eigenvalues --- 0.03097 0.03477 0.03794 0.04549 0.04750 Eigenvalues --- 0.05082 0.05444 0.05883 0.06589 0.10285 Eigenvalues --- 0.10834 0.10943 0.11280 0.11566 0.12209 Eigenvalues --- 0.15019 0.15420 0.16246 0.23917 0.23961 Eigenvalues --- 0.25558 0.25754 0.26288 0.26410 0.27639 Eigenvalues --- 0.28094 0.32303 0.40015 0.43610 0.45188 Eigenvalues --- 0.47977 0.50268 0.51728 0.54495 0.57933 Eigenvalues --- 0.72537 Eigenvectors required to have negative eigenvalues: R3 R10 D26 D1 D29 1 -0.60818 -0.55075 0.24786 -0.21108 0.19622 D2 A31 A18 A4 D25 1 -0.18334 0.14617 0.12186 0.11271 0.09391 RFO step: Lambda0=1.745240584D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017556 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59705 -0.00001 0.00000 -0.00008 -0.00008 2.59697 R2 2.05203 0.00000 0.00000 0.00002 0.00002 2.05205 R3 4.47480 0.00000 0.00000 -0.00001 -0.00001 4.47478 R4 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R5 2.75871 0.00000 0.00000 -0.00002 -0.00002 2.75868 R6 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R7 2.59700 0.00001 0.00000 0.00003 0.00003 2.59703 R8 2.75391 0.00000 0.00000 -0.00001 -0.00001 2.75391 R9 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R10 4.47495 0.00000 0.00000 -0.00003 -0.00003 4.47492 R11 2.05203 0.00000 0.00000 0.00000 0.00000 2.05204 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R14 2.56041 0.00000 0.00000 -0.00001 -0.00001 2.56041 R15 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R16 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R17 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R18 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R19 2.69421 0.00000 0.00000 0.00001 0.00001 2.69422 R20 2.69084 0.00000 0.00000 0.00000 0.00000 2.69085 A1 2.16692 0.00000 0.00000 -0.00004 -0.00004 2.16688 A2 1.59442 0.00000 0.00000 -0.00001 -0.00001 1.59441 A3 2.11519 0.00000 0.00000 0.00003 0.00003 2.11522 A4 1.44616 0.00000 0.00000 -0.00002 -0.00002 1.44614 A5 1.95090 0.00000 0.00000 0.00001 0.00001 1.95091 A6 1.97787 0.00000 0.00000 0.00005 0.00005 1.97791 A7 2.09116 0.00000 0.00000 0.00001 0.00001 2.09117 A8 2.11849 0.00000 0.00000 0.00001 0.00001 2.11850 A9 2.05910 0.00000 0.00000 -0.00001 -0.00001 2.05908 A10 2.09116 0.00000 0.00000 -0.00002 -0.00002 2.09114 A11 2.05909 0.00000 0.00000 0.00002 0.00002 2.05911 A12 2.11850 0.00000 0.00000 0.00002 0.00002 2.11852 A13 2.11520 0.00000 0.00000 0.00000 0.00000 2.11520 A14 1.59440 0.00000 0.00000 0.00003 0.00003 1.59443 A15 2.16691 0.00000 0.00000 0.00000 0.00000 2.16691 A16 1.97791 0.00000 0.00000 0.00001 0.00001 1.97792 A17 1.95092 0.00000 0.00000 -0.00001 -0.00001 1.95091 A18 1.44608 0.00000 0.00000 -0.00002 -0.00002 1.44607 A19 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A20 2.11905 0.00000 0.00000 0.00000 0.00000 2.11905 A21 2.11948 0.00000 0.00000 0.00000 0.00000 2.11948 A22 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A23 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 A24 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A25 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A26 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A27 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A28 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A29 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A30 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A31 1.27900 0.00000 0.00000 -0.00001 -0.00001 1.27899 A32 1.86939 0.00000 0.00000 0.00002 0.00002 1.86941 A33 1.98240 0.00000 0.00000 -0.00001 -0.00001 1.98239 A34 1.86940 0.00000 0.00000 -0.00011 -0.00011 1.86929 A35 1.98244 0.00000 0.00000 0.00016 0.00016 1.98260 A36 2.24420 0.00000 0.00000 -0.00004 -0.00004 2.24415 D1 -0.64295 0.00000 0.00000 0.00014 0.00014 -0.64281 D2 2.68406 0.00000 0.00000 0.00011 0.00011 2.68417 D3 0.79320 0.00000 0.00000 0.00011 0.00011 0.79331 D4 -2.16298 0.00000 0.00000 0.00008 0.00008 -2.16289 D5 2.86153 0.00000 0.00000 0.00017 0.00017 2.86170 D6 -0.09464 0.00000 0.00000 0.00014 0.00014 -0.09450 D7 -0.87969 0.00000 0.00000 -0.00004 -0.00004 -0.87973 D8 -2.68148 0.00000 0.00000 0.00008 0.00008 -2.68139 D9 1.02182 0.00000 0.00000 0.00014 0.00014 1.02196 D10 1.28915 0.00000 0.00000 -0.00008 -0.00008 1.28907 D11 -0.51264 0.00000 0.00000 0.00004 0.00004 -0.51259 D12 -3.09253 0.00000 0.00000 0.00010 0.00010 -3.09243 D13 -3.06228 0.00000 0.00000 -0.00008 -0.00008 -3.06236 D14 1.41912 0.00000 0.00000 0.00004 0.00004 1.41916 D15 -1.16077 0.00000 0.00000 0.00010 0.00010 -1.16067 D16 0.00004 0.00000 0.00000 -0.00017 -0.00017 -0.00013 D17 -2.96236 0.00000 0.00000 -0.00031 -0.00031 -2.96266 D18 2.96246 0.00000 0.00000 -0.00014 -0.00014 2.96231 D19 0.00006 0.00000 0.00000 -0.00028 -0.00028 -0.00022 D20 -0.17401 0.00000 0.00000 0.00031 0.00031 -0.17371 D21 2.98474 0.00000 0.00000 0.00028 0.00028 2.98502 D22 -3.13348 0.00000 0.00000 0.00028 0.00028 -3.13320 D23 0.02528 0.00000 0.00000 0.00025 0.00025 0.02552 D24 -2.86159 0.00000 0.00000 0.00007 0.00007 -2.86152 D25 -0.79322 0.00000 0.00000 0.00010 0.00010 -0.79311 D26 0.64283 0.00000 0.00000 0.00010 0.00010 0.64293 D27 0.09456 0.00000 0.00000 0.00021 0.00021 0.09477 D28 2.16294 0.00000 0.00000 0.00024 0.00024 2.16318 D29 -2.68420 0.00000 0.00000 0.00024 0.00024 -2.68396 D30 -0.02537 0.00000 0.00000 0.00017 0.00017 -0.02520 D31 3.13339 0.00000 0.00000 0.00015 0.00015 3.13353 D32 -2.98481 0.00000 0.00000 0.00004 0.00004 -2.98478 D33 0.17394 0.00000 0.00000 0.00001 0.00001 0.17396 D34 0.87972 0.00000 0.00000 -0.00003 -0.00003 0.87969 D35 2.68149 0.00000 0.00000 0.00001 0.00001 2.68150 D36 -1.02174 0.00000 0.00000 0.00001 0.00001 -1.02173 D37 3.06232 0.00000 0.00000 -0.00002 -0.00002 3.06230 D38 -1.41910 0.00000 0.00000 0.00003 0.00003 -1.41907 D39 1.16085 0.00000 0.00000 0.00003 0.00003 1.16088 D40 -1.28912 0.00000 0.00000 -0.00003 -0.00003 -1.28915 D41 0.51265 0.00000 0.00000 0.00001 0.00001 0.51266 D42 3.09260 0.00000 0.00000 0.00001 0.00001 3.09261 D43 -0.02596 0.00000 0.00000 -0.00009 -0.00009 -0.02606 D44 3.12070 0.00000 0.00000 -0.00008 -0.00008 3.12062 D45 3.13353 0.00000 0.00000 -0.00013 -0.00013 3.13341 D46 -0.00300 0.00000 0.00000 -0.00011 -0.00011 -0.00311 D47 0.02600 0.00000 0.00000 -0.00001 -0.00001 0.02599 D48 -3.12066 0.00000 0.00000 -0.00002 -0.00002 -3.12068 D49 -3.13350 0.00000 0.00000 0.00001 0.00001 -3.13348 D50 0.00303 0.00000 0.00000 0.00000 0.00000 0.00303 D51 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D52 3.13671 0.00000 0.00000 -0.00004 -0.00004 3.13667 D53 -3.13672 0.00000 0.00000 -0.00002 -0.00002 -3.13674 D54 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00004 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000824 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-1.862007D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3743 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0859 -DE/DX = 0.0 ! ! R3 R(1,15) 2.368 -DE/DX = 0.0 ! ! R4 R(1,16) 1.084 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4598 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3743 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,9) 1.084 -DE/DX = 0.0 ! ! R10 R(4,15) 2.368 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0859 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3549 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3549 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0899 -DE/DX = 0.0 ! ! R16 R(10,11) 1.448 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0895 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0895 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 124.1555 -DE/DX = 0.0 ! ! A2 A(2,1,15) 91.3537 -DE/DX = 0.0 ! ! A3 A(2,1,16) 121.1916 -DE/DX = 0.0 ! ! A4 A(6,1,15) 82.8588 -DE/DX = 0.0 ! ! A5 A(6,1,16) 111.7784 -DE/DX = 0.0 ! ! A6 A(15,1,16) 113.3234 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.8148 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.3808 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.9776 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.8144 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.9771 -DE/DX = 0.0 ! ! A12 A(4,3,8) 121.3814 -DE/DX = 0.0 ! ! A13 A(3,4,9) 121.1921 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3521 -DE/DX = 0.0 ! ! A15 A(3,4,17) 124.1549 -DE/DX = 0.0 ! ! A16 A(9,4,15) 113.3261 -DE/DX = 0.0 ! ! A17 A(9,4,17) 111.7795 -DE/DX = 0.0 ! ! A18 A(15,4,17) 82.8545 -DE/DX = 0.0 ! ! A19 A(2,7,5) 117.1425 -DE/DX = 0.0 ! ! A20 A(2,7,11) 121.4125 -DE/DX = 0.0 ! ! A21 A(5,7,11) 121.4375 -DE/DX = 0.0 ! ! A22 A(3,8,10) 121.4126 -DE/DX = 0.0 ! ! A23 A(3,8,12) 117.1424 -DE/DX = 0.0 ! ! A24 A(10,8,12) 121.4375 -DE/DX = 0.0 ! ! A25 A(8,10,11) 120.5941 -DE/DX = 0.0 ! ! A26 A(8,10,13) 121.6236 -DE/DX = 0.0 ! ! A27 A(11,10,13) 117.7817 -DE/DX = 0.0 ! ! A28 A(7,11,10) 120.594 -DE/DX = 0.0 ! ! A29 A(7,11,14) 121.6236 -DE/DX = 0.0 ! ! A30 A(10,11,14) 117.7817 -DE/DX = 0.0 ! ! A31 A(1,15,4) 73.2813 -DE/DX = 0.0 ! ! A32 A(1,15,18) 107.108 -DE/DX = 0.0 ! ! A33 A(1,15,19) 113.583 -DE/DX = 0.0 ! ! A34 A(4,15,18) 107.1088 -DE/DX = 0.0 ! ! A35 A(4,15,19) 113.5852 -DE/DX = 0.0 ! ! A36 A(18,15,19) 128.583 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -36.8385 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 153.7851 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 45.4471 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -123.9293 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 163.9538 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) -5.4226 -DE/DX = 0.0 ! ! D7 D(2,1,15,4) -50.4028 -DE/DX = 0.0 ! ! D8 D(2,1,15,18) -153.6374 -DE/DX = 0.0 ! ! D9 D(2,1,15,19) 58.5459 -DE/DX = 0.0 ! ! D10 D(6,1,15,4) 73.8627 -DE/DX = 0.0 ! ! D11 D(6,1,15,18) -29.372 -DE/DX = 0.0 ! ! D12 D(6,1,15,19) -177.1887 -DE/DX = 0.0 ! ! D13 D(16,1,15,4) -175.4557 -DE/DX = 0.0 ! ! D14 D(16,1,15,18) 81.3096 -DE/DX = 0.0 ! ! D15 D(16,1,15,19) -66.507 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0023 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -169.7306 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 169.7363 -DE/DX = 0.0 ! ! D19 D(7,2,3,8) 0.0035 -DE/DX = 0.0 ! ! D20 D(1,2,7,5) -9.9703 -DE/DX = 0.0 ! ! D21 D(1,2,7,11) 171.0131 -DE/DX = 0.0 ! ! D22 D(3,2,7,5) -179.5352 -DE/DX = 0.0 ! ! D23 D(3,2,7,11) 1.4482 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -163.9571 -DE/DX = 0.0 ! ! D25 D(2,3,4,15) -45.448 -DE/DX = 0.0 ! ! D26 D(2,3,4,17) 36.8314 -DE/DX = 0.0 ! ! D27 D(8,3,4,9) 5.418 -DE/DX = 0.0 ! ! D28 D(8,3,4,15) 123.9271 -DE/DX = 0.0 ! ! D29 D(8,3,4,17) -153.7935 -DE/DX = 0.0 ! ! D30 D(2,3,8,10) -1.4536 -DE/DX = 0.0 ! ! D31 D(2,3,8,12) 179.5298 -DE/DX = 0.0 ! ! D32 D(4,3,8,10) -171.0172 -DE/DX = 0.0 ! ! D33 D(4,3,8,12) 9.9662 -DE/DX = 0.0 ! ! D34 D(3,4,15,1) 50.4042 -DE/DX = 0.0 ! ! D35 D(3,4,15,18) 153.638 -DE/DX = 0.0 ! ! D36 D(3,4,15,19) -58.5417 -DE/DX = 0.0 ! ! D37 D(9,4,15,1) 175.4578 -DE/DX = 0.0 ! ! D38 D(9,4,15,18) -81.3085 -DE/DX = 0.0 ! ! D39 D(9,4,15,19) 66.5119 -DE/DX = 0.0 ! ! D40 D(17,4,15,1) -73.861 -DE/DX = 0.0 ! ! D41 D(17,4,15,18) 29.3727 -DE/DX = 0.0 ! ! D42 D(17,4,15,19) 177.1931 -DE/DX = 0.0 ! ! D43 D(2,7,11,10) -1.4876 -DE/DX = 0.0 ! ! D44 D(2,7,11,14) 178.8027 -DE/DX = 0.0 ! ! D45 D(5,7,11,10) 179.5381 -DE/DX = 0.0 ! ! D46 D(5,7,11,14) -0.1716 -DE/DX = 0.0 ! ! D47 D(3,8,10,11) 1.4896 -DE/DX = 0.0 ! ! D48 D(3,8,10,13) -178.8007 -DE/DX = 0.0 ! ! D49 D(12,8,10,11) -179.5361 -DE/DX = 0.0 ! ! D50 D(12,8,10,13) 0.1736 -DE/DX = 0.0 ! ! D51 D(8,10,11,7) -0.0001 -DE/DX = 0.0 ! ! D52 D(8,10,11,14) 179.7205 -DE/DX = 0.0 ! ! D53 D(13,10,11,7) -179.7208 -DE/DX = 0.0 ! ! D54 D(13,10,11,14) -0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323533 -1.347613 -0.796306 2 6 0 -0.845712 -0.697754 -0.481279 3 6 0 -0.866303 0.759538 -0.397487 4 6 0 0.283638 1.473865 -0.634119 5 1 0 -1.981259 -2.514159 -0.066552 6 1 0 1.055928 -0.975031 -1.506187 7 6 0 -2.014322 -1.426518 -0.004839 8 6 0 -2.054175 1.395690 0.157507 9 1 0 0.371181 2.512105 -0.335022 10 6 0 -3.123636 0.666737 0.558340 11 6 0 -3.103224 -0.778714 0.475193 12 1 0 -2.051824 2.483730 0.220976 13 1 0 -4.020942 1.139925 0.955855 14 1 0 -3.986212 -1.319421 0.814388 15 16 0 1.545992 -0.001924 0.720915 16 1 0 0.440758 -2.410404 -0.617955 17 1 0 1.025101 1.205784 -1.380790 18 8 0 2.891191 0.044093 0.250825 19 8 0 1.076543 -0.085745 2.062622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374297 0.000000 3 C 2.452519 1.459844 0.000000 4 C 2.826417 2.452493 1.374272 0.000000 5 H 2.684294 2.181924 3.474152 4.621279 0.000000 6 H 1.085887 2.177971 2.816544 2.711832 3.696751 7 C 2.469456 1.457306 2.500192 3.753510 1.089892 8 C 3.753528 2.500188 1.457309 2.469444 3.916942 9 H 3.887476 3.435900 2.146336 1.084004 5.556021 10 C 4.216117 2.851593 2.453114 3.699044 3.437093 11 C 3.699057 2.453111 2.851597 4.216102 2.136367 12 H 4.621296 3.474149 2.181925 2.684287 5.006650 13 H 5.303997 3.940115 3.453690 4.600972 4.307894 14 H 4.600982 3.453688 3.940119 5.303983 2.494652 15 S 2.367962 2.765808 2.765830 2.368039 4.401468 16 H 1.084009 2.146359 3.435920 3.887479 2.486157 17 H 2.711763 2.816473 2.177942 1.085888 4.960181 18 O 3.102611 3.879531 3.879553 3.102694 5.512364 19 O 3.214468 3.246698 3.246736 3.214575 4.447553 6 7 8 9 10 6 H 0.000000 7 C 3.447365 0.000000 8 C 4.249817 2.827155 0.000000 9 H 3.741741 4.616535 2.715017 0.000000 10 C 4.942311 2.435049 1.354912 4.051817 0.000000 11 C 4.611178 1.354913 2.435048 4.853599 1.447984 12 H 4.960267 3.916942 1.089892 2.486140 2.136366 13 H 6.025721 3.396482 2.137978 4.779120 1.089534 14 H 5.561191 2.137978 3.396481 5.915116 2.180463 15 S 2.479331 3.902822 3.902814 2.969095 4.720059 16 H 1.796576 2.715025 4.616534 4.931123 4.853593 17 H 2.184635 4.249747 3.447371 1.796584 4.611162 18 O 2.737498 5.127585 5.127590 3.575577 6.054783 19 O 3.677996 3.952912 3.952912 3.604865 4.524445 11 12 13 14 15 11 C 0.000000 12 H 3.437093 0.000000 13 H 2.180463 2.494651 0.000000 14 H 1.089534 4.307894 2.463656 0.000000 15 S 4.720063 4.401442 5.687686 5.687689 0.000000 16 H 4.051814 5.556016 5.915107 4.779112 2.968987 17 H 4.942264 3.696791 5.561187 6.025672 2.479324 18 O 6.054781 5.512360 7.033883 7.033878 1.425716 19 O 4.524444 4.447532 5.358317 5.358314 1.423933 16 17 18 19 16 H 0.000000 17 H 3.741683 0.000000 18 O 3.575466 2.737514 0.000000 19 O 3.604684 3.678013 2.567570 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 0.485208 -1.413176 -0.990807 2 6 0 -0.656043 -0.729899 -0.645305 3 6 0 -0.656063 0.729945 -0.645288 4 6 0 0.485138 1.413241 -0.990815 5 1 0 -1.783913 -2.503329 -0.059092 6 1 0 1.177602 -1.092303 -1.763323 7 6 0 -1.801640 -1.413581 -0.058852 8 6 0 -1.801650 1.413574 -0.058747 9 1 0 0.601515 2.465597 -0.758290 10 6 0 -2.852822 0.723966 0.446492 11 6 0 -2.852816 -0.724018 0.446440 12 1 0 -1.783918 2.503321 -0.058879 13 1 0 -3.719568 1.231784 0.868340 14 1 0 -3.719558 -1.231873 0.868254 15 16 0 1.810767 0.000005 0.370464 16 1 0 0.601612 -2.465526 -0.758247 17 1 0 1.177559 1.092332 -1.763293 18 8 0 3.125743 0.000010 -0.180448 19 8 0 1.421823 -0.000059 1.740247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052832 0.7011248 0.6546403 ********************************************************************** 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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.412646 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948786 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948799 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.412626 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.844514 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824295 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.172175 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.172167 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.834116 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.125516 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.125508 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844515 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 S 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.849773 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659591 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834115 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824297 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672878 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.643911 Mulliken charges: 1 1 C -0.412646 2 C 0.051214 3 C 0.051201 4 C -0.412626 5 H 0.155486 6 H 0.175705 7 C -0.172175 8 C -0.172167 9 H 0.165884 10 C -0.125516 11 C -0.125508 12 H 0.155485 13 H 0.150227 14 H 0.150227 15 S 1.340409 16 H 0.165885 17 H 0.175703 18 O -0.672878 19 O -0.643911 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.071056 2 C 0.051214 3 C 0.051201 4 C -0.071039 7 C -0.016688 8 C -0.016682 10 C 0.024712 11 C 0.024718 15 S 1.340409 18 O -0.672878 19 O -0.643911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2223 Y= 0.0001 Z= -1.9529 Tot= 3.7679 N-N= 3.377120420737D+02 E-N=-6.035229782167D+02 KE=-3.434125812517D+01 1|1| IMPERIAL COLLEGE-CHWS-291|FTS|RPM6|ZDO|C8H8O2S1|ZW4415|12-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.3235331069,-1.3476129983,-0. 7963063834|C,-0.845711867,-0.6977540191,-0.481278781|C,-0.8663033567,0 .7595376217,-0.3974872507|C,0.2836375544,1.4738651919,-0.6341191259|H, -1.9812589826,-2.5141587535,-0.0665520769|H,1.0559284086,-0.9750313809 ,-1.5061871294|C,-2.0143221955,-1.4265180166,-0.0048392687|C,-2.054175 3305,1.3956902473,0.157506626|H,0.3711810695,2.512104503,-0.3350217671 |C,-3.1236360273,0.6667366458,0.5583399252|C,-3.1032244196,-0.77871367 55,0.475192676|H,-2.0518238955,2.4837298937,0.2209763176|H,-4.02094218 42,1.139925167,0.9558550988|H,-3.9862117442,-1.319420803,0.8143877269| S,1.5459915797,-0.0019242445,0.7209148419|H,0.4407584399,-2.4104036767 ,-0.6179547876|H,1.0251010535,1.2057843549,-1.3807898726|O,2.891191319 9,0.0440931836,0.250824578|O,1.0765434708,-0.0857452408,2.0626216528|| Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=5.483e-009|RMSF=3 .204e-006|Dipole=-1.2198255,0.0312298,-0.8417552|PG=C01 [X(C8H8O2S1)]| |@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 11 minutes 29.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 15:42:34 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=1,25=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=2,8=2,9=2,10=2,18=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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3235331069,-1.3476129983,-0.7963063834 C,0,-0.845711867,-0.6977540191,-0.481278781 C,0,-0.8663033567,0.7595376217,-0.3974872507 C,0,0.2836375544,1.4738651919,-0.6341191259 H,0,-1.9812589826,-2.5141587535,-0.0665520769 H,0,1.0559284086,-0.9750313809,-1.5061871294 C,0,-2.0143221955,-1.4265180166,-0.0048392687 C,0,-2.0541753305,1.3956902473,0.157506626 H,0,0.3711810695,2.512104503,-0.3350217671 C,0,-3.1236360273,0.6667366458,0.5583399252 C,0,-3.1032244196,-0.7787136755,0.475192676 H,0,-2.0518238955,2.4837298937,0.2209763176 H,0,-4.0209421842,1.139925167,0.9558550988 H,0,-3.9862117442,-1.319420803,0.8143877269 S,0,1.5459915797,-0.0019242445,0.7209148419 H,0,0.4407584399,-2.4104036767,-0.6179547876 H,0,1.0251010535,1.2057843549,-1.3807898726 O,0,2.8911913199,0.0440931836,0.250824578 O,0,1.0765434708,-0.0857452408,2.0626216528 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3743 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0859 calculate D2E/DX2 analytically ! ! R3 R(1,15) 2.368 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.084 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4598 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4573 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4573 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.084 calculate D2E/DX2 analytically ! ! R10 R(4,15) 2.368 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.0859 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3549 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3549 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.448 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0895 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0895 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4257 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 124.1555 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 91.3537 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 121.1916 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 82.8588 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 111.7784 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 113.3234 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.8148 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.3808 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.9776 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.8144 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.9771 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 121.3814 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 121.1921 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.3521 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 124.1549 calculate D2E/DX2 analytically ! ! A16 A(9,4,15) 113.3261 calculate D2E/DX2 analytically ! ! A17 A(9,4,17) 111.7795 calculate D2E/DX2 analytically ! ! A18 A(15,4,17) 82.8545 calculate D2E/DX2 analytically ! ! A19 A(2,7,5) 117.1425 calculate D2E/DX2 analytically ! ! A20 A(2,7,11) 121.4125 calculate D2E/DX2 analytically ! ! A21 A(5,7,11) 121.4375 calculate D2E/DX2 analytically ! ! A22 A(3,8,10) 121.4126 calculate D2E/DX2 analytically ! ! A23 A(3,8,12) 117.1424 calculate D2E/DX2 analytically ! ! A24 A(10,8,12) 121.4375 calculate D2E/DX2 analytically ! ! A25 A(8,10,11) 120.5941 calculate D2E/DX2 analytically ! ! A26 A(8,10,13) 121.6236 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 117.7817 calculate D2E/DX2 analytically ! ! A28 A(7,11,10) 120.594 calculate D2E/DX2 analytically ! ! A29 A(7,11,14) 121.6236 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 117.7817 calculate D2E/DX2 analytically ! ! A31 A(1,15,4) 73.2813 calculate D2E/DX2 analytically ! ! A32 A(1,15,18) 107.108 calculate D2E/DX2 analytically ! ! A33 A(1,15,19) 113.583 calculate D2E/DX2 analytically ! ! A34 A(4,15,18) 107.1088 calculate D2E/DX2 analytically ! ! A35 A(4,15,19) 113.5852 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 128.583 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -36.8385 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 153.7851 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 45.4471 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -123.9293 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) 163.9538 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,7) -5.4226 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,4) -50.4028 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,18) -153.6374 calculate D2E/DX2 analytically ! ! D9 D(2,1,15,19) 58.5459 calculate D2E/DX2 analytically ! ! D10 D(6,1,15,4) 73.8627 calculate D2E/DX2 analytically ! ! D11 D(6,1,15,18) -29.372 calculate D2E/DX2 analytically ! ! D12 D(6,1,15,19) -177.1887 calculate D2E/DX2 analytically ! ! D13 D(16,1,15,4) -175.4557 calculate D2E/DX2 analytically ! ! D14 D(16,1,15,18) 81.3096 calculate D2E/DX2 analytically ! ! D15 D(16,1,15,19) -66.507 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.0023 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -169.7306 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) 169.7363 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,8) 0.0035 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,5) -9.9703 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,11) 171.0131 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,5) -179.5352 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,11) 1.4482 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,9) -163.9571 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,15) -45.448 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,17) 36.8314 calculate D2E/DX2 analytically ! ! D27 D(8,3,4,9) 5.418 calculate D2E/DX2 analytically ! ! D28 D(8,3,4,15) 123.9271 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,17) -153.7935 calculate D2E/DX2 analytically ! ! D30 D(2,3,8,10) -1.4536 calculate D2E/DX2 analytically ! ! D31 D(2,3,8,12) 179.5298 calculate D2E/DX2 analytically ! ! D32 D(4,3,8,10) -171.0172 calculate D2E/DX2 analytically ! ! D33 D(4,3,8,12) 9.9662 calculate D2E/DX2 analytically ! ! D34 D(3,4,15,1) 50.4042 calculate D2E/DX2 analytically ! ! D35 D(3,4,15,18) 153.638 calculate D2E/DX2 analytically ! ! D36 D(3,4,15,19) -58.5417 calculate D2E/DX2 analytically ! ! D37 D(9,4,15,1) 175.4578 calculate D2E/DX2 analytically ! ! D38 D(9,4,15,18) -81.3085 calculate D2E/DX2 analytically ! ! D39 D(9,4,15,19) 66.5119 calculate D2E/DX2 analytically ! ! D40 D(17,4,15,1) -73.861 calculate D2E/DX2 analytically ! ! D41 D(17,4,15,18) 29.3727 calculate D2E/DX2 analytically ! ! D42 D(17,4,15,19) 177.1931 calculate D2E/DX2 analytically ! ! D43 D(2,7,11,10) -1.4876 calculate D2E/DX2 analytically ! ! D44 D(2,7,11,14) 178.8027 calculate D2E/DX2 analytically ! ! D45 D(5,7,11,10) 179.5381 calculate D2E/DX2 analytically ! ! D46 D(5,7,11,14) -0.1716 calculate D2E/DX2 analytically ! ! D47 D(3,8,10,11) 1.4896 calculate D2E/DX2 analytically ! ! D48 D(3,8,10,13) -178.8007 calculate D2E/DX2 analytically ! ! D49 D(12,8,10,11) -179.5361 calculate D2E/DX2 analytically ! ! D50 D(12,8,10,13) 0.1736 calculate D2E/DX2 analytically ! ! D51 D(8,10,11,7) -0.0001 calculate D2E/DX2 analytically ! ! D52 D(8,10,11,14) 179.7205 calculate D2E/DX2 analytically ! ! D53 D(13,10,11,7) -179.7208 calculate D2E/DX2 analytically ! ! D54 D(13,10,11,14) -0.0002 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 0.323533 -1.347613 -0.796306 2 6 0 -0.845712 -0.697754 -0.481279 3 6 0 -0.866303 0.759538 -0.397487 4 6 0 0.283638 1.473865 -0.634119 5 1 0 -1.981259 -2.514159 -0.066552 6 1 0 1.055928 -0.975031 -1.506187 7 6 0 -2.014322 -1.426518 -0.004839 8 6 0 -2.054175 1.395690 0.157507 9 1 0 0.371181 2.512105 -0.335022 10 6 0 -3.123636 0.666737 0.558340 11 6 0 -3.103224 -0.778714 0.475193 12 1 0 -2.051824 2.483730 0.220976 13 1 0 -4.020942 1.139925 0.955855 14 1 0 -3.986212 -1.319421 0.814388 15 16 0 1.545992 -0.001924 0.720915 16 1 0 0.440758 -2.410404 -0.617955 17 1 0 1.025101 1.205784 -1.380790 18 8 0 2.891191 0.044093 0.250825 19 8 0 1.076543 -0.085745 2.062622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374297 0.000000 3 C 2.452519 1.459844 0.000000 4 C 2.826417 2.452493 1.374272 0.000000 5 H 2.684294 2.181924 3.474152 4.621279 0.000000 6 H 1.085887 2.177971 2.816544 2.711832 3.696751 7 C 2.469456 1.457306 2.500192 3.753510 1.089892 8 C 3.753528 2.500188 1.457309 2.469444 3.916942 9 H 3.887476 3.435900 2.146336 1.084004 5.556021 10 C 4.216117 2.851593 2.453114 3.699044 3.437093 11 C 3.699057 2.453111 2.851597 4.216102 2.136367 12 H 4.621296 3.474149 2.181925 2.684287 5.006650 13 H 5.303997 3.940115 3.453690 4.600972 4.307894 14 H 4.600982 3.453688 3.940119 5.303983 2.494652 15 S 2.367962 2.765808 2.765830 2.368039 4.401468 16 H 1.084009 2.146359 3.435920 3.887479 2.486157 17 H 2.711763 2.816473 2.177942 1.085888 4.960181 18 O 3.102611 3.879531 3.879553 3.102694 5.512364 19 O 3.214468 3.246698 3.246736 3.214575 4.447553 6 7 8 9 10 6 H 0.000000 7 C 3.447365 0.000000 8 C 4.249817 2.827155 0.000000 9 H 3.741741 4.616535 2.715017 0.000000 10 C 4.942311 2.435049 1.354912 4.051817 0.000000 11 C 4.611178 1.354913 2.435048 4.853599 1.447984 12 H 4.960267 3.916942 1.089892 2.486140 2.136366 13 H 6.025721 3.396482 2.137978 4.779120 1.089534 14 H 5.561191 2.137978 3.396481 5.915116 2.180463 15 S 2.479331 3.902822 3.902814 2.969095 4.720059 16 H 1.796576 2.715025 4.616534 4.931123 4.853593 17 H 2.184635 4.249747 3.447371 1.796584 4.611162 18 O 2.737498 5.127585 5.127590 3.575577 6.054783 19 O 3.677996 3.952912 3.952912 3.604865 4.524445 11 12 13 14 15 11 C 0.000000 12 H 3.437093 0.000000 13 H 2.180463 2.494651 0.000000 14 H 1.089534 4.307894 2.463656 0.000000 15 S 4.720063 4.401442 5.687686 5.687689 0.000000 16 H 4.051814 5.556016 5.915107 4.779112 2.968987 17 H 4.942264 3.696791 5.561187 6.025672 2.479324 18 O 6.054781 5.512360 7.033883 7.033878 1.425716 19 O 4.524444 4.447532 5.358317 5.358314 1.423933 16 17 18 19 16 H 0.000000 17 H 3.741683 0.000000 18 O 3.575466 2.737514 0.000000 19 O 3.604684 3.678013 2.567570 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 0.485208 -1.413176 -0.990807 2 6 0 -0.656043 -0.729899 -0.645305 3 6 0 -0.656063 0.729945 -0.645288 4 6 0 0.485138 1.413241 -0.990815 5 1 0 -1.783913 -2.503329 -0.059092 6 1 0 1.177602 -1.092303 -1.763323 7 6 0 -1.801640 -1.413581 -0.058852 8 6 0 -1.801650 1.413574 -0.058747 9 1 0 0.601515 2.465597 -0.758290 10 6 0 -2.852822 0.723966 0.446492 11 6 0 -2.852816 -0.724018 0.446440 12 1 0 -1.783918 2.503321 -0.058879 13 1 0 -3.719568 1.231784 0.868340 14 1 0 -3.719558 -1.231873 0.868254 15 16 0 1.810767 0.000005 0.370464 16 1 0 0.601612 -2.465526 -0.758247 17 1 0 1.177559 1.092332 -1.763293 18 8 0 3.125743 0.000010 -0.180448 19 8 0 1.421823 -0.000059 1.740247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052832 0.7011248 0.6546403 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 337.7120420737 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_TS_Chele_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.400173860623E-02 A.U. after 2 cycles NFock= 1 Conv=0.67D-09 -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=5.89D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.03D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.82D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.46D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.40D-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=2.80D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.87D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.43D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.99D-09 Max=4.03D-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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.412646 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948786 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948799 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.412626 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.844514 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824295 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.172175 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.172167 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.834116 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.125516 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.125508 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844515 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 S 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.849773 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659591 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834115 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824297 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672878 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.643911 Mulliken charges: 1 1 C -0.412646 2 C 0.051214 3 C 0.051201 4 C -0.412626 5 H 0.155486 6 H 0.175705 7 C -0.172175 8 C -0.172167 9 H 0.165884 10 C -0.125516 11 C -0.125508 12 H 0.155485 13 H 0.150227 14 H 0.150227 15 S 1.340409 16 H 0.165885 17 H 0.175703 18 O -0.672878 19 O -0.643911 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.071056 2 C 0.051214 3 C 0.051201 4 C -0.071039 7 C -0.016688 8 C -0.016682 10 C 0.024712 11 C 0.024718 15 S 1.340409 18 O -0.672878 19 O -0.643911 APT charges: 1 1 C -0.264700 2 C -0.081986 3 C -0.081995 4 C -0.264655 5 H 0.179004 6 H 0.123270 7 C -0.166471 8 C -0.166456 9 H 0.220276 10 C -0.161574 11 C -0.161557 12 H 0.179004 13 H 0.190463 14 H 0.190463 15 S 1.671563 16 H 0.220278 17 H 0.123259 18 O -0.955856 19 O -0.792390 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.078848 2 C -0.081986 3 C -0.081995 4 C 0.078880 7 C 0.012533 8 C 0.012548 10 C 0.028889 11 C 0.028906 15 S 1.671563 18 O -0.955856 19 O -0.792390 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2223 Y= 0.0001 Z= -1.9529 Tot= 3.7679 N-N= 3.377120420737D+02 E-N=-6.035229782331D+02 KE=-3.434125812642D+01 Exact polarizability: 160.783 -0.002 107.372 -19.755 -0.001 61.762 Approx polarizability: 131.068 0.001 83.335 -27.279 0.000 56.606 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 --- -486.6671 -1.6726 -1.3701 -0.0181 0.1125 0.8245 Low frequencies --- 2.0269 73.6343 77.7388 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2126922 77.6613894 29.4633446 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 -- -486.6671 73.6343 77.7388 Red. masses -- 5.9710 7.6310 6.2047 Frc consts -- 0.8332 0.0244 0.0221 IR Inten -- 10.2083 3.4692 1.5958 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.16 0.24 0.03 0.01 -0.15 0.05 0.07 0.05 2 6 -0.04 0.05 0.04 0.03 0.00 -0.11 0.03 0.04 0.06 3 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 -0.03 0.04 -0.06 4 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 -0.05 0.07 -0.05 5 1 0.02 0.02 -0.02 0.09 0.00 -0.01 0.20 0.05 0.39 6 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 -0.04 0.04 -0.05 7 6 0.02 0.01 -0.03 0.10 0.00 0.02 0.11 0.05 0.21 8 6 0.02 -0.01 -0.03 0.10 0.00 0.02 -0.11 0.05 -0.21 9 1 0.27 -0.20 0.38 0.04 -0.01 -0.17 -0.10 0.08 -0.10 10 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 -0.07 0.04 -0.13 11 6 -0.01 0.02 -0.01 0.19 0.00 0.21 0.07 0.04 0.13 12 1 0.02 -0.02 -0.02 0.09 0.00 -0.01 -0.20 0.05 -0.39 13 1 0.01 0.01 -0.01 0.26 0.00 0.35 -0.12 0.04 -0.24 14 1 0.01 -0.01 -0.01 0.26 0.00 0.35 0.12 0.04 0.24 15 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 -0.03 0.00 16 1 0.27 0.20 0.38 0.04 0.01 -0.17 0.10 0.08 0.10 17 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 0.04 0.04 0.05 18 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 0.16 0.00 19 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 -0.42 0.00 4 5 6 A A A Frequencies -- 97.9741 149.9308 165.3683 Red. masses -- 6.5286 10.1525 4.0963 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4842 4.9918 16.4945 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.18 -0.04 -0.08 0.00 0.04 -0.12 -0.05 -0.25 2 6 0.05 0.10 0.01 -0.04 0.00 0.17 -0.03 -0.02 -0.05 3 6 -0.05 0.10 -0.01 -0.04 0.00 0.17 0.03 -0.02 0.05 4 6 -0.09 0.18 0.04 -0.08 0.00 0.04 0.12 -0.05 0.25 5 1 0.28 0.01 0.16 -0.03 0.00 0.21 0.08 0.00 0.23 6 1 0.01 0.22 -0.10 -0.17 0.00 -0.03 -0.11 0.07 -0.19 7 6 0.15 0.01 0.08 -0.07 0.00 0.12 0.03 0.00 0.11 8 6 -0.15 0.01 -0.08 -0.07 0.00 0.12 -0.03 0.00 -0.11 9 1 -0.17 0.18 0.07 -0.06 0.00 0.03 0.14 -0.08 0.40 10 6 -0.08 -0.08 -0.06 -0.18 0.00 -0.10 -0.04 0.01 -0.10 11 6 0.08 -0.08 0.06 -0.18 0.00 -0.10 0.04 0.01 0.10 12 1 -0.28 0.01 -0.16 -0.03 0.00 0.21 -0.08 0.00 -0.23 13 1 -0.16 -0.14 -0.13 -0.25 0.00 -0.25 -0.10 0.02 -0.25 14 1 0.16 -0.14 0.13 -0.25 0.00 -0.25 0.10 0.02 0.25 15 16 0.00 -0.01 0.00 0.21 0.00 -0.17 0.00 -0.08 0.00 16 1 0.17 0.18 -0.07 -0.06 0.00 0.03 -0.14 -0.08 -0.40 17 1 -0.01 0.22 0.10 -0.17 0.00 -0.03 0.11 0.07 0.19 18 8 0.00 -0.45 0.00 0.38 0.00 0.25 0.00 0.11 0.00 19 8 0.00 0.12 0.00 -0.17 0.00 -0.27 0.00 0.15 0.00 7 8 9 A A A Frequencies -- 227.6288 241.4410 287.6660 Red. masses -- 5.2895 13.2183 3.8461 Frc consts -- 0.1615 0.4540 0.1875 IR Inten -- 5.2494 83.8307 24.9283 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.03 -0.15 -0.15 -0.19 0.01 -0.13 0.18 2 6 0.13 -0.01 0.15 -0.04 -0.11 -0.03 0.03 -0.01 -0.01 3 6 0.13 0.01 0.15 0.04 -0.11 0.03 0.03 0.01 -0.01 4 6 0.04 0.05 -0.03 0.15 -0.15 0.19 0.01 0.13 0.18 5 1 0.24 0.00 0.37 -0.09 -0.04 0.10 -0.12 0.01 -0.26 6 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 0.15 -0.28 0.25 7 6 0.14 -0.01 0.18 -0.06 -0.04 0.04 -0.04 0.01 -0.11 8 6 0.14 0.01 0.18 0.06 -0.04 -0.04 -0.04 -0.01 -0.11 9 1 0.02 0.07 -0.11 0.17 -0.17 0.30 -0.11 0.11 0.33 10 6 -0.01 0.00 -0.15 0.01 0.02 -0.06 0.03 0.00 0.05 11 6 -0.01 0.00 -0.15 -0.01 0.02 0.06 0.03 0.00 0.05 12 1 0.24 0.00 0.37 0.09 -0.04 -0.10 -0.12 -0.01 -0.26 13 1 -0.09 0.00 -0.32 -0.01 0.07 -0.15 0.06 0.00 0.11 14 1 -0.09 0.00 -0.32 0.01 0.07 0.15 0.06 0.00 0.11 15 16 -0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 0.02 16 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 -0.11 -0.11 0.33 17 1 0.02 0.01 -0.03 -0.02 -0.05 -0.03 0.15 0.28 0.25 18 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 -0.17 19 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 -0.08 10 11 12 A A A Frequencies -- 366.2134 410.2143 442.5169 Red. masses -- 3.6333 2.5420 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4941 0.5064 0.9944 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.22 -0.04 -0.11 -0.04 0.07 -0.11 -0.03 -0.02 2 6 -0.05 0.00 0.04 -0.03 0.14 -0.06 0.01 0.10 0.08 3 6 -0.05 0.00 0.04 0.03 0.14 0.06 -0.01 0.10 -0.08 4 6 0.07 -0.22 -0.04 0.11 -0.04 -0.07 0.11 -0.03 0.02 5 1 -0.10 -0.02 -0.13 0.12 0.02 -0.15 0.20 0.01 0.14 6 1 -0.05 0.46 -0.06 0.06 -0.26 0.14 -0.10 -0.13 -0.04 7 6 -0.06 -0.02 -0.03 0.03 0.02 -0.08 0.08 0.01 0.10 8 6 -0.06 0.02 -0.03 -0.03 0.02 0.08 -0.08 0.01 -0.10 9 1 0.27 -0.21 -0.21 0.35 -0.06 -0.18 0.21 -0.03 -0.03 10 6 -0.03 0.00 0.03 -0.06 -0.08 -0.09 0.07 -0.07 0.14 11 6 -0.03 0.00 0.03 0.06 -0.08 0.09 -0.07 -0.07 -0.14 12 1 -0.10 0.02 -0.13 -0.12 0.02 0.15 -0.20 0.01 -0.14 13 1 -0.03 0.00 0.04 -0.19 -0.14 -0.29 0.22 -0.10 0.49 14 1 -0.03 0.00 0.04 0.19 -0.14 0.29 -0.22 -0.10 -0.49 15 16 0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.27 0.21 -0.21 -0.35 -0.06 0.18 -0.21 -0.03 0.03 17 1 -0.05 -0.46 -0.06 -0.06 -0.26 -0.14 0.10 -0.13 0.04 18 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 449.2714 486.3356 558.3650 Red. masses -- 2.9831 4.8320 6.7789 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1032 0.3612 1.1516 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.04 -0.12 0.17 0.06 0.14 -0.05 -0.08 2 6 0.10 -0.01 0.23 -0.18 0.02 0.09 0.16 0.02 -0.05 3 6 0.10 0.01 0.23 0.18 0.02 -0.09 0.16 -0.02 -0.05 4 6 0.00 0.03 -0.04 0.12 0.17 -0.06 0.14 0.05 -0.08 5 1 -0.24 -0.03 -0.49 -0.08 -0.10 -0.02 -0.06 0.33 -0.03 6 1 -0.02 0.09 -0.01 -0.28 0.35 -0.03 0.15 -0.06 -0.08 7 6 -0.05 -0.03 -0.11 -0.16 -0.11 0.05 -0.05 0.35 0.01 8 6 -0.05 0.03 -0.11 0.16 -0.11 -0.05 -0.05 -0.35 0.01 9 1 -0.05 0.09 -0.30 -0.09 0.19 0.00 0.12 0.06 -0.10 10 6 0.04 0.00 0.03 0.14 -0.13 -0.10 -0.25 -0.02 0.12 11 6 0.04 0.00 0.03 -0.14 -0.13 0.10 -0.25 0.02 0.12 12 1 -0.24 0.03 -0.49 0.08 -0.10 0.02 -0.06 -0.33 -0.03 13 1 -0.01 -0.01 -0.05 0.17 0.02 -0.19 -0.14 0.20 0.05 14 1 -0.01 0.01 -0.06 -0.17 0.02 0.19 -0.14 -0.20 0.05 15 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.05 -0.09 -0.30 0.09 0.19 0.00 0.12 -0.06 -0.10 17 1 -0.02 -0.09 -0.01 0.28 0.35 0.03 0.15 0.06 -0.08 18 8 -0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 708.2467 729.4332 741.3222 Red. masses -- 3.1355 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0286 3.3454 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.03 -0.02 -0.02 -0.05 0.02 0.01 0.04 2 6 0.12 0.03 0.26 0.00 0.00 0.01 0.01 0.00 0.02 3 6 -0.12 0.03 -0.26 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 0.02 -0.04 0.03 -0.02 0.02 -0.05 -0.02 0.01 -0.04 5 1 -0.20 0.01 -0.53 -0.09 0.00 -0.22 0.02 0.00 0.06 6 1 -0.16 0.06 -0.12 -0.27 -0.15 -0.31 0.28 0.17 0.34 7 6 0.00 0.02 -0.04 0.02 0.01 0.02 -0.01 0.00 0.01 8 6 0.00 0.02 0.04 0.02 -0.01 0.02 0.01 0.00 -0.01 9 1 -0.02 -0.06 0.17 0.19 -0.10 0.38 0.22 -0.13 0.45 10 6 -0.04 0.00 -0.06 0.01 0.00 0.01 0.02 -0.01 0.00 11 6 0.04 0.00 0.06 0.01 0.00 0.01 -0.02 -0.01 0.00 12 1 0.20 0.01 0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.06 13 1 -0.06 -0.03 -0.07 -0.09 0.00 -0.21 0.02 0.01 -0.01 14 1 0.06 -0.03 0.07 -0.09 0.00 -0.21 -0.02 0.01 0.01 15 16 0.00 0.00 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 16 1 0.02 -0.06 -0.17 0.19 0.10 0.38 -0.22 -0.13 -0.45 17 1 0.16 0.06 0.12 -0.27 0.15 -0.32 -0.28 0.17 -0.34 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.0156 820.6278 859.5293 Red. masses -- 1.2593 5.6163 2.7381 Frc consts -- 0.4904 2.2284 1.1919 IR Inten -- 73.9788 2.3844 6.3423 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.14 -0.05 -0.08 0.10 -0.10 -0.03 2 6 -0.02 0.00 -0.05 0.11 0.01 -0.05 0.03 -0.13 -0.05 3 6 -0.02 0.00 -0.05 -0.11 0.01 0.05 0.03 0.13 -0.05 4 6 0.00 -0.03 0.02 -0.14 -0.05 0.08 0.10 0.10 -0.03 5 1 -0.12 0.00 -0.26 0.06 0.20 -0.09 -0.20 -0.14 0.09 6 1 0.20 0.04 0.20 0.22 -0.25 -0.07 0.13 0.14 0.07 7 6 0.03 0.00 0.06 -0.06 0.22 0.03 -0.09 -0.14 0.05 8 6 0.03 0.00 0.06 0.06 0.22 -0.03 -0.09 0.14 0.05 9 1 -0.13 0.02 -0.11 -0.06 -0.03 -0.09 0.53 0.03 0.04 10 6 0.02 0.00 0.05 0.27 -0.16 -0.13 -0.05 0.03 0.03 11 6 0.02 0.00 0.05 -0.27 -0.16 0.13 -0.05 -0.03 0.03 12 1 -0.12 0.00 -0.26 -0.06 0.20 0.09 -0.20 0.14 0.09 13 1 -0.24 0.00 -0.49 0.29 -0.05 -0.14 -0.14 -0.10 0.00 14 1 -0.24 0.00 -0.49 -0.29 -0.05 0.14 -0.14 0.10 0.00 15 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 16 1 -0.13 -0.02 -0.11 0.06 -0.03 0.09 0.53 -0.03 0.04 17 1 0.20 -0.04 0.20 -0.22 -0.25 0.07 0.13 -0.14 0.07 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 19 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 22 23 24 A A A Frequencies -- 894.3091 944.5299 955.8781 Red. masses -- 1.4650 1.5137 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1307 5.6589 7.1875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.05 -0.07 0.07 -0.04 -0.07 0.07 2 6 0.03 0.00 0.06 -0.02 -0.01 -0.01 -0.04 -0.02 -0.05 3 6 -0.03 0.00 -0.06 -0.02 0.01 -0.01 0.04 -0.02 0.05 4 6 0.01 -0.03 -0.01 -0.05 0.07 0.07 0.04 -0.07 -0.07 5 1 0.27 0.03 0.48 0.13 0.06 0.15 0.05 0.08 -0.11 6 1 -0.14 0.08 -0.08 -0.30 0.39 -0.01 -0.30 0.39 -0.01 7 6 -0.03 0.03 -0.10 0.02 0.06 -0.05 0.04 0.09 0.00 8 6 0.03 0.03 0.10 0.02 -0.06 -0.05 -0.04 0.09 0.00 9 1 -0.11 -0.02 0.06 0.31 0.05 -0.20 -0.33 -0.06 0.21 10 6 0.03 -0.01 0.06 0.04 -0.02 0.02 -0.02 -0.02 -0.03 11 6 -0.03 -0.01 -0.06 0.04 0.02 0.02 0.02 -0.02 0.03 12 1 -0.27 0.03 -0.48 0.13 -0.06 0.15 -0.05 0.08 0.11 13 1 -0.16 -0.03 -0.31 -0.04 0.04 -0.22 0.03 -0.14 0.20 14 1 0.16 -0.03 0.31 -0.04 -0.04 -0.22 -0.03 -0.14 -0.20 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.11 -0.02 -0.06 0.31 -0.05 -0.20 0.33 -0.06 -0.21 17 1 0.14 0.08 0.08 -0.30 -0.39 -0.01 0.30 0.39 0.01 18 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6666 976.2043 985.6473 Red. masses -- 1.6689 2.9043 1.6946 Frc consts -- 0.8999 1.6307 0.9700 IR Inten -- 21.3364 194.9164 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.02 0.03 -0.05 0.06 0.01 0.01 -0.01 2 6 0.01 0.00 0.01 -0.03 -0.02 -0.05 0.01 0.00 0.03 3 6 0.01 0.00 0.01 -0.03 0.02 -0.05 -0.01 0.00 -0.03 4 6 0.04 0.00 -0.02 0.03 0.05 0.06 -0.01 0.01 0.01 5 1 0.17 -0.03 0.43 -0.19 -0.01 -0.30 0.15 -0.01 0.33 6 1 -0.03 -0.21 -0.16 -0.25 0.06 -0.17 0.02 -0.07 -0.03 7 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 -0.05 -0.01 -0.08 8 6 -0.06 0.04 -0.08 0.04 0.00 0.07 0.05 -0.01 0.08 9 1 -0.18 0.05 -0.07 -0.02 0.15 -0.39 0.06 0.00 -0.02 10 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 -0.06 0.00 -0.13 11 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 0.06 0.00 0.13 12 1 0.17 0.03 0.43 -0.19 0.01 -0.30 -0.15 -0.01 -0.33 13 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 0.26 0.03 0.51 14 1 -0.19 0.03 -0.32 0.08 0.01 0.17 -0.26 0.03 -0.51 15 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 16 1 -0.18 -0.05 -0.07 -0.02 -0.15 -0.39 -0.06 0.00 0.02 17 1 -0.03 0.21 -0.16 -0.25 -0.06 -0.17 -0.02 -0.07 0.03 18 8 0.07 0.00 -0.04 0.19 0.00 -0.09 0.00 0.00 0.00 19 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1392 1049.1276 1103.5172 Red. masses -- 1.7311 1.1966 1.8017 Frc consts -- 1.0718 0.7760 1.2927 IR Inten -- 38.3677 2.1913 3.3071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.04 -0.06 -0.02 -0.06 0.00 -0.01 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 0.00 0.03 0.00 0.00 -0.03 0.01 -0.04 -0.01 4 6 -0.07 -0.02 -0.04 0.06 -0.02 0.06 0.00 0.01 0.01 5 1 0.09 0.03 0.05 0.03 0.01 0.01 0.53 -0.06 -0.27 6 1 0.30 0.19 0.35 0.32 0.22 0.38 -0.05 0.03 -0.02 7 6 0.01 0.03 -0.02 0.00 0.01 -0.01 0.02 -0.06 -0.01 8 6 0.01 -0.03 -0.02 0.00 0.01 0.01 0.02 0.06 -0.01 9 1 0.25 -0.15 0.35 -0.29 0.11 -0.31 0.04 0.01 -0.03 10 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 0.15 0.03 11 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.08 -0.15 0.03 12 1 0.09 -0.03 0.05 -0.03 0.01 -0.01 0.53 0.06 -0.27 13 1 0.02 0.05 -0.03 -0.01 -0.03 0.02 0.02 0.31 -0.01 14 1 0.02 -0.05 -0.03 0.01 -0.03 -0.02 0.02 -0.31 -0.01 15 16 -0.06 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.25 0.15 0.35 0.29 0.11 0.31 0.04 -0.01 -0.03 17 1 0.30 -0.19 0.35 -0.32 0.22 -0.38 -0.05 -0.03 -0.02 18 8 0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0149 1193.3601 1223.1933 Red. masses -- 1.3488 1.0583 17.7478 Frc consts -- 1.0786 0.8880 15.6453 IR Inten -- 11.2430 1.5608 220.8453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.01 0.01 0.00 0.00 0.02 -0.01 -0.01 2 6 -0.04 -0.07 0.03 -0.02 -0.04 0.01 0.00 0.00 0.01 3 6 0.04 -0.07 -0.03 -0.02 0.04 0.01 0.00 0.00 0.01 4 6 0.01 0.05 0.01 0.01 0.00 0.00 0.02 0.01 -0.01 5 1 -0.30 0.06 0.15 -0.26 -0.02 0.13 0.00 -0.01 0.02 6 1 0.03 -0.05 0.01 0.01 -0.04 -0.01 -0.13 -0.13 -0.19 7 6 0.00 0.07 0.00 0.02 -0.01 -0.01 0.00 -0.01 0.00 8 6 0.00 0.07 0.00 0.02 0.01 -0.01 0.00 0.01 0.00 9 1 0.17 0.03 -0.06 -0.03 0.00 0.00 -0.05 0.02 -0.02 10 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 0.30 0.06 -0.15 -0.26 0.02 0.13 0.00 0.01 0.02 13 1 -0.24 -0.51 0.11 0.26 0.57 -0.13 0.01 0.02 0.01 14 1 0.24 -0.51 -0.11 0.26 -0.57 -0.13 0.01 -0.02 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 16 1 -0.17 0.03 0.06 -0.03 0.00 0.00 -0.05 -0.02 -0.02 17 1 -0.03 -0.05 -0.01 0.01 0.04 -0.01 -0.13 0.13 -0.19 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 34 35 36 A A A Frequencies -- 1268.8146 1304.7049 1314.1185 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0138 13.4136 56.0273 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.01 0.00 -0.01 -0.02 0.01 0.00 2 6 -0.05 -0.08 0.03 0.02 -0.05 0.00 -0.06 -0.01 0.03 3 6 0.05 -0.08 -0.03 -0.02 -0.05 0.00 -0.06 0.01 0.03 4 6 0.00 0.03 0.01 -0.01 0.00 0.01 -0.02 -0.01 0.00 5 1 0.61 0.04 -0.29 0.00 0.02 0.00 0.18 0.02 -0.09 6 1 0.05 -0.12 0.00 -0.15 0.39 0.02 0.19 -0.45 0.00 7 6 -0.01 0.03 0.00 0.04 0.03 -0.02 -0.01 0.02 0.00 8 6 0.01 0.03 0.00 -0.04 0.03 0.02 -0.01 -0.02 0.00 9 1 0.07 0.01 0.00 0.43 0.01 -0.28 0.38 0.01 -0.26 10 6 0.00 0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 -0.01 11 6 0.00 0.03 0.00 0.00 -0.02 0.00 0.01 0.05 -0.01 12 1 -0.61 0.04 0.29 0.00 0.02 0.00 0.18 -0.02 -0.09 13 1 -0.05 -0.07 0.02 0.10 0.20 -0.05 0.05 0.03 -0.02 14 1 0.05 -0.07 -0.02 -0.10 0.20 0.05 0.05 -0.03 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 1 -0.07 0.01 0.00 -0.43 0.01 0.28 0.38 -0.01 -0.26 17 1 -0.05 -0.12 0.00 0.15 0.39 -0.02 0.19 0.45 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 -- 1354.7676 1381.9456 1449.3203 Red. masses -- 2.0053 1.9509 6.6477 Frc consts -- 2.1685 2.1952 8.2272 IR Inten -- 0.1101 1.9047 28.9105 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.01 -0.07 0.04 0.03 -0.04 -0.02 0.02 2 6 0.06 0.08 -0.04 0.05 0.07 -0.02 0.17 0.36 -0.08 3 6 -0.06 0.08 0.04 0.05 -0.07 -0.02 0.17 -0.36 -0.08 4 6 -0.06 -0.06 0.01 -0.07 -0.04 0.03 -0.04 0.02 0.02 5 1 0.19 -0.05 -0.09 -0.47 -0.02 0.23 -0.02 -0.04 0.00 6 1 -0.10 0.31 -0.02 0.01 -0.21 -0.01 -0.02 0.07 0.02 7 6 -0.10 -0.08 0.05 0.06 0.00 -0.03 -0.19 -0.11 0.10 8 6 0.10 -0.08 -0.05 0.06 0.00 -0.03 -0.19 0.11 0.10 9 1 0.17 -0.04 -0.14 0.26 -0.04 -0.17 0.26 -0.03 -0.10 10 6 0.04 0.07 -0.02 -0.02 0.15 0.01 0.03 -0.17 -0.02 11 6 -0.04 0.07 0.02 -0.02 -0.15 0.01 0.03 0.17 -0.02 12 1 -0.19 -0.05 0.09 -0.47 0.02 0.23 -0.02 0.04 0.00 13 1 -0.20 -0.45 0.10 -0.13 -0.14 0.06 0.22 0.31 -0.11 14 1 0.20 -0.45 -0.10 -0.13 0.14 0.06 0.22 -0.31 -0.11 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.17 -0.04 0.14 0.26 0.04 -0.17 0.26 0.03 -0.10 17 1 0.10 0.31 0.02 0.01 0.21 -0.01 -0.02 -0.07 0.02 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 -- 1532.4100 1640.6196 1652.0033 Red. masses -- 7.0148 9.5786 9.8628 Frc consts -- 9.7054 15.1904 15.8589 IR Inten -- 73.3590 3.5672 2.3318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 0.13 -0.07 -0.05 2 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 -0.14 0.06 0.05 3 6 0.28 0.26 -0.09 0.43 0.17 -0.16 -0.14 -0.06 0.05 4 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 0.13 0.07 -0.05 5 1 0.24 0.04 -0.09 -0.09 0.03 0.03 -0.04 0.18 0.01 6 1 -0.24 -0.21 -0.14 0.18 0.11 -0.07 0.08 0.04 -0.04 7 6 -0.16 0.05 0.07 0.00 0.05 0.01 -0.29 0.21 0.14 8 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 -0.29 -0.21 0.14 9 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.07 0.03 10 6 0.08 0.02 -0.04 -0.08 -0.05 0.04 0.28 0.32 -0.14 11 6 0.08 -0.02 -0.04 0.09 -0.05 -0.04 0.28 -0.32 -0.14 12 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 13 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 14 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 15 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.06 0.03 17 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 0.08 -0.04 -0.04 18 8 0.01 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 43 44 45 A A A Frequencies -- 1729.2774 2698.7304 2702.1321 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8926 4.6943 4.7117 IR Inten -- 0.4876 17.2478 90.0384 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.03 0.04 -0.04 0.03 0.04 -0.04 2 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.02 0.01 -0.03 0.04 0.04 0.03 -0.04 -0.04 5 1 -0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 6 1 0.01 0.00 0.02 -0.39 -0.15 0.42 -0.38 -0.14 0.41 7 6 0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.02 0.00 -0.07 -0.36 -0.07 0.07 0.38 0.07 10 6 0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.33 0.22 0.16 0.00 0.00 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 0.03 -0.27 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 14 1 -0.03 -0.27 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.02 0.00 0.07 -0.36 0.07 0.07 -0.38 0.07 17 1 -0.01 0.00 -0.02 0.39 -0.15 -0.42 -0.38 0.14 0.42 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 -- 2744.0347 2748.4184 2753.7098 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4892 53.1432 58.9459 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 -0.01 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 5 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 6 1 0.02 0.01 -0.02 0.03 0.01 -0.03 0.08 0.04 -0.09 7 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 8 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 9 1 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 -0.16 -0.04 10 6 -0.03 0.02 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.01 11 6 0.03 0.02 -0.02 0.03 0.01 -0.01 -0.03 -0.02 0.01 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 0.42 -0.24 -0.21 -0.33 0.19 0.16 -0.36 0.20 0.17 14 1 -0.42 -0.24 0.21 -0.33 -0.19 0.16 0.36 0.20 -0.17 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.02 -0.16 0.04 17 1 -0.02 0.01 0.02 0.03 -0.01 -0.03 -0.08 0.04 0.09 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 -- 2761.0136 2761.6554 2770.5871 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8336 4.7838 IR Inten -- 421.0681 249.3919 21.1453 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 5 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 6 1 -0.23 -0.11 0.26 0.11 0.05 -0.12 0.23 0.11 -0.26 7 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 8 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 9 1 0.07 0.55 0.12 0.03 0.23 0.05 0.06 0.52 0.12 10 6 0.01 -0.01 0.00 -0.04 0.02 0.02 0.01 -0.01 -0.01 11 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 0.01 0.01 -0.01 12 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 13 1 -0.10 0.06 0.05 0.43 -0.25 -0.21 -0.16 0.09 0.08 14 1 0.10 0.06 -0.05 0.43 0.25 -0.21 -0.16 -0.09 0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.07 0.56 -0.12 0.03 -0.22 0.05 0.06 -0.52 0.12 17 1 0.23 -0.11 -0.26 0.11 -0.05 -0.12 0.23 -0.11 -0.26 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 -- 899.993182574.065532756.84386 X 0.99977 0.00000 -0.02126 Y 0.00000 1.00000 0.00001 Z 0.02126 -0.00001 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) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00528 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.7 (Joules/Mol) 82.55394 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.85 140.96 215.72 237.93 (Kelvin) 327.51 347.38 413.89 526.90 590.21 636.68 646.40 699.73 803.36 1019.01 1049.49 1066.60 1169.75 1180.70 1236.67 1286.71 1358.97 1375.29 1376.43 1404.54 1418.12 1474.94 1509.46 1587.71 1676.19 1716.98 1759.90 1825.54 1877.18 1890.72 1949.21 1988.31 2085.25 2204.79 2360.48 2376.86 2488.04 3882.87 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 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= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.777 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 29.276 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 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 0.188566D-43 -43.724538 -100.679469 Total V=0 0.613552D+17 16.787851 38.655456 Vib (Bot) 0.243482D-57 -57.613534 -132.660064 Vib (Bot) 1 0.279949D+01 0.447080 1.029439 Vib (Bot) 2 0.265009D+01 0.423260 0.974593 Vib (Bot) 3 0.209553D+01 0.321293 0.739805 Vib (Bot) 4 0.135244D+01 0.131119 0.301914 Vib (Bot) 5 0.122047D+01 0.086526 0.199234 Vib (Bot) 6 0.866155D+00 -0.062404 -0.143691 Vib (Bot) 7 0.811593D+00 -0.090662 -0.208757 Vib (Bot) 8 0.665619D+00 -0.176774 -0.407038 Vib (Bot) 9 0.498420D+00 -0.302405 -0.696312 Vib (Bot) 10 0.431223D+00 -0.365298 -0.841130 Vib (Bot) 11 0.389871D+00 -0.409079 -0.941940 Vib (Bot) 12 0.381927D+00 -0.418020 -0.962527 Vib (Bot) 13 0.342018D+00 -0.465951 -1.072893 Vib (Bot) 14 0.278796D+00 -0.554714 -1.277276 Vib (V=0) 0.792238D+03 2.898855 6.674861 Vib (V=0) 1 0.334379D+01 0.524240 1.207106 Vib (V=0) 2 0.319684D+01 0.504721 1.162164 Vib (V=0) 3 0.265435D+01 0.423958 0.976201 Vib (V=0) 4 0.194191D+01 0.288229 0.663672 Vib (V=0) 5 0.181892D+01 0.259813 0.598241 Vib (V=0) 6 0.150011D+01 0.176124 0.405540 Vib (V=0) 7 0.145325D+01 0.162340 0.373801 Vib (V=0) 8 0.133250D+01 0.124666 0.287053 Vib (V=0) 9 0.120599D+01 0.081344 0.187301 Vib (V=0) 10 0.116027D+01 0.064558 0.148651 Vib (V=0) 11 0.113403D+01 0.054626 0.125781 Vib (V=0) 12 0.112918D+01 0.052763 0.121492 Vib (V=0) 13 0.110579D+01 0.043671 0.100556 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904653D+06 5.956482 13.715306 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011166 0.000002212 0.000000453 2 6 0.000009358 -0.000007679 -0.000001992 3 6 -0.000005951 -0.000007321 0.000005594 4 6 0.000007231 0.000006749 -0.000004469 5 1 0.000000243 0.000000053 0.000001098 6 1 -0.000000525 0.000002568 0.000000246 7 6 -0.000001787 0.000000577 0.000001004 8 6 -0.000003524 0.000000284 -0.000001370 9 1 0.000001675 0.000001091 0.000000259 10 6 0.000001608 0.000001429 -0.000001073 11 6 0.000001340 -0.000001412 -0.000002398 12 1 -0.000000199 -0.000000067 0.000000114 13 1 0.000000482 0.000000063 0.000000882 14 1 0.000000160 -0.000000081 0.000000034 15 16 0.000001698 -0.000000790 0.000003108 16 1 -0.000000621 0.000001305 -0.000000715 17 1 -0.000000044 0.000000441 -0.000001301 18 8 0.000000469 0.000000270 -0.000000282 19 8 -0.000000448 0.000000307 0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011166 RMS 0.000003203 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011079 RMS 0.000001710 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 --- -0.04197 0.00526 0.00664 0.00669 0.00752 Eigenvalues --- 0.00852 0.01093 0.01480 0.01735 0.01964 Eigenvalues --- 0.02183 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03022 0.03192 0.03767 0.04069 0.04336 Eigenvalues --- 0.04549 0.04989 0.04999 0.05699 0.10314 Eigenvalues --- 0.10930 0.11041 0.11052 0.12195 0.12765 Eigenvalues --- 0.14794 0.14944 0.16011 0.25635 0.25677 Eigenvalues --- 0.26054 0.26206 0.27066 0.27391 0.27709 Eigenvalues --- 0.27990 0.31690 0.35718 0.39204 0.42878 Eigenvalues --- 0.49759 0.52289 0.57016 0.60772 0.63732 Eigenvalues --- 0.70469 Eigenvectors required to have negative eigenvalues: R3 R10 D1 D26 D2 1 -0.56795 -0.56793 -0.24226 0.24224 -0.19987 D29 A31 A4 A18 R1 1 0.19985 0.12036 0.10383 0.10382 0.09790 Angle between quadratic step and forces= 75.45 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59705 -0.00001 0.00000 -0.00002 -0.00002 2.59703 R2 2.05203 0.00000 0.00000 0.00001 0.00001 2.05203 R3 4.47480 0.00000 0.00000 0.00004 0.00004 4.47484 R4 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R5 2.75871 0.00000 0.00000 0.00000 0.00000 2.75870 R6 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R7 2.59700 0.00001 0.00000 0.00003 0.00003 2.59703 R8 2.75391 0.00000 0.00000 -0.00001 -0.00001 2.75391 R9 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R10 4.47495 0.00000 0.00000 -0.00011 -0.00011 4.47484 R11 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R14 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R15 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R16 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R17 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R18 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R19 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 R20 2.69084 0.00000 0.00000 0.00000 0.00000 2.69085 A1 2.16692 0.00000 0.00000 -0.00003 -0.00003 2.16689 A2 1.59442 0.00000 0.00000 -0.00002 -0.00002 1.59440 A3 2.11519 0.00000 0.00000 0.00002 0.00002 2.11521 A4 1.44616 0.00000 0.00000 -0.00001 -0.00001 1.44614 A5 1.95090 0.00000 0.00000 0.00001 0.00001 1.95092 A6 1.97787 0.00000 0.00000 0.00002 0.00002 1.97789 A7 2.09116 0.00000 0.00000 -0.00002 -0.00002 2.09115 A8 2.11849 0.00000 0.00000 0.00002 0.00002 2.11851 A9 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A10 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A11 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A12 2.11850 0.00000 0.00000 0.00001 0.00001 2.11851 A13 2.11520 0.00000 0.00000 0.00001 0.00001 2.11521 A14 1.59440 0.00000 0.00000 0.00001 0.00001 1.59440 A15 2.16691 0.00000 0.00000 -0.00002 -0.00002 2.16689 A16 1.97791 0.00000 0.00000 -0.00003 -0.00003 1.97789 A17 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A18 1.44608 0.00000 0.00000 0.00006 0.00006 1.44614 A19 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A20 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A21 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A22 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A23 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A24 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A25 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A26 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A27 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A28 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A29 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A30 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A31 1.27900 0.00000 0.00000 0.00000 0.00000 1.27900 A32 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A33 1.98240 0.00000 0.00000 0.00002 0.00002 1.98242 A34 1.86940 0.00000 0.00000 0.00000 0.00000 1.86940 A35 1.98244 0.00000 0.00000 -0.00002 -0.00002 1.98242 A36 2.24420 0.00000 0.00000 -0.00001 -0.00001 2.24419 D1 -0.64295 0.00000 0.00000 0.00005 0.00005 -0.64290 D2 2.68406 0.00000 0.00000 0.00003 0.00003 2.68408 D3 0.79320 0.00000 0.00000 0.00002 0.00002 0.79322 D4 -2.16298 0.00000 0.00000 0.00000 0.00000 -2.16298 D5 2.86153 0.00000 0.00000 0.00004 0.00004 2.86157 D6 -0.09464 0.00000 0.00000 0.00001 0.00001 -0.09463 D7 -0.87969 0.00000 0.00000 -0.00004 -0.00004 -0.87973 D8 -2.68148 0.00000 0.00000 -0.00004 -0.00004 -2.68151 D9 1.02182 0.00000 0.00000 -0.00006 -0.00006 1.02176 D10 1.28915 0.00000 0.00000 -0.00006 -0.00006 1.28909 D11 -0.51264 0.00000 0.00000 -0.00006 -0.00006 -0.51270 D12 -3.09253 0.00000 0.00000 -0.00009 -0.00009 -3.09261 D13 -3.06228 0.00000 0.00000 -0.00005 -0.00005 -3.06233 D14 1.41912 0.00000 0.00000 -0.00005 -0.00005 1.41907 D15 -1.16077 0.00000 0.00000 -0.00008 -0.00008 -1.16084 D16 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D17 -2.96236 0.00000 0.00000 -0.00009 -0.00009 -2.96244 D18 2.96246 0.00000 0.00000 -0.00001 -0.00001 2.96244 D19 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D20 -0.17401 0.00000 0.00000 0.00010 0.00010 -0.17392 D21 2.98474 0.00000 0.00000 0.00009 0.00009 2.98483 D22 -3.13348 0.00000 0.00000 0.00007 0.00007 -3.13341 D23 0.02528 0.00000 0.00000 0.00007 0.00007 0.02534 D24 -2.86159 0.00000 0.00000 0.00002 0.00002 -2.86157 D25 -0.79322 0.00000 0.00000 -0.00001 -0.00001 -0.79322 D26 0.64283 0.00000 0.00000 0.00007 0.00007 0.64290 D27 0.09456 0.00000 0.00000 0.00007 0.00007 0.09463 D28 2.16294 0.00000 0.00000 0.00004 0.00004 2.16298 D29 -2.68420 0.00000 0.00000 0.00012 0.00012 -2.68408 D30 -0.02537 0.00000 0.00000 0.00003 0.00003 -0.02534 D31 3.13339 0.00000 0.00000 0.00002 0.00002 3.13341 D32 -2.98481 0.00000 0.00000 -0.00002 -0.00002 -2.98483 D33 0.17394 0.00000 0.00000 -0.00002 -0.00002 0.17392 D34 0.87972 0.00000 0.00000 0.00001 0.00001 0.87973 D35 2.68149 0.00000 0.00000 0.00003 0.00003 2.68151 D36 -1.02174 0.00000 0.00000 -0.00001 -0.00001 -1.02176 D37 3.06232 0.00000 0.00000 0.00001 0.00001 3.06233 D38 -1.41910 0.00000 0.00000 0.00003 0.00003 -1.41907 D39 1.16085 0.00000 0.00000 -0.00001 -0.00001 1.16084 D40 -1.28912 0.00000 0.00000 0.00003 0.00003 -1.28909 D41 0.51265 0.00000 0.00000 0.00005 0.00005 0.51270 D42 3.09260 0.00000 0.00000 0.00001 0.00001 3.09261 D43 -0.02596 0.00000 0.00000 -0.00004 -0.00004 -0.02600 D44 3.12070 0.00000 0.00000 -0.00002 -0.00002 3.12068 D45 3.13353 0.00000 0.00000 -0.00005 -0.00005 3.13348 D46 -0.00300 0.00000 0.00000 -0.00002 -0.00002 -0.00302 D47 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D48 -3.12066 0.00000 0.00000 -0.00002 -0.00002 -3.12068 D49 -3.13350 0.00000 0.00000 0.00001 0.00001 -3.13348 D50 0.00303 0.00000 0.00000 -0.00001 -0.00001 0.00302 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 3.13671 0.00000 0.00000 -0.00002 -0.00002 3.13670 D53 -3.13672 0.00000 0.00000 0.00002 0.00002 -3.13670 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000189 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-8.486760D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3743 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0859 -DE/DX = 0.0 ! ! R3 R(1,15) 2.368 -DE/DX = 0.0 ! ! R4 R(1,16) 1.084 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4598 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3743 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,9) 1.084 -DE/DX = 0.0 ! ! R10 R(4,15) 2.368 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0859 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3549 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3549 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0899 -DE/DX = 0.0 ! ! R16 R(10,11) 1.448 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0895 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0895 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 124.1555 -DE/DX = 0.0 ! ! A2 A(2,1,15) 91.3537 -DE/DX = 0.0 ! ! A3 A(2,1,16) 121.1916 -DE/DX = 0.0 ! ! A4 A(6,1,15) 82.8588 -DE/DX = 0.0 ! ! A5 A(6,1,16) 111.7784 -DE/DX = 0.0 ! ! A6 A(15,1,16) 113.3234 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.8148 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.3808 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.9776 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.8144 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.9771 -DE/DX = 0.0 ! ! A12 A(4,3,8) 121.3814 -DE/DX = 0.0 ! ! A13 A(3,4,9) 121.1921 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3521 -DE/DX = 0.0 ! ! A15 A(3,4,17) 124.1549 -DE/DX = 0.0 ! ! A16 A(9,4,15) 113.3261 -DE/DX = 0.0 ! ! A17 A(9,4,17) 111.7795 -DE/DX = 0.0 ! ! A18 A(15,4,17) 82.8545 -DE/DX = 0.0 ! ! A19 A(2,7,5) 117.1425 -DE/DX = 0.0 ! ! A20 A(2,7,11) 121.4125 -DE/DX = 0.0 ! ! A21 A(5,7,11) 121.4375 -DE/DX = 0.0 ! ! A22 A(3,8,10) 121.4126 -DE/DX = 0.0 ! ! A23 A(3,8,12) 117.1424 -DE/DX = 0.0 ! ! A24 A(10,8,12) 121.4375 -DE/DX = 0.0 ! ! A25 A(8,10,11) 120.5941 -DE/DX = 0.0 ! ! A26 A(8,10,13) 121.6236 -DE/DX = 0.0 ! ! A27 A(11,10,13) 117.7817 -DE/DX = 0.0 ! ! A28 A(7,11,10) 120.594 -DE/DX = 0.0 ! ! A29 A(7,11,14) 121.6236 -DE/DX = 0.0 ! ! A30 A(10,11,14) 117.7817 -DE/DX = 0.0 ! ! A31 A(1,15,4) 73.2813 -DE/DX = 0.0 ! ! A32 A(1,15,18) 107.108 -DE/DX = 0.0 ! ! A33 A(1,15,19) 113.583 -DE/DX = 0.0 ! ! A34 A(4,15,18) 107.1088 -DE/DX = 0.0 ! ! A35 A(4,15,19) 113.5852 -DE/DX = 0.0 ! ! A36 A(18,15,19) 128.583 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -36.8385 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 153.7851 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 45.4471 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -123.9293 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 163.9538 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) -5.4226 -DE/DX = 0.0 ! ! D7 D(2,1,15,4) -50.4028 -DE/DX = 0.0 ! ! D8 D(2,1,15,18) -153.6374 -DE/DX = 0.0 ! ! D9 D(2,1,15,19) 58.5459 -DE/DX = 0.0 ! ! D10 D(6,1,15,4) 73.8627 -DE/DX = 0.0 ! ! D11 D(6,1,15,18) -29.372 -DE/DX = 0.0 ! ! D12 D(6,1,15,19) -177.1887 -DE/DX = 0.0 ! ! D13 D(16,1,15,4) -175.4557 -DE/DX = 0.0 ! ! D14 D(16,1,15,18) 81.3096 -DE/DX = 0.0 ! ! D15 D(16,1,15,19) -66.507 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0023 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -169.7306 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 169.7363 -DE/DX = 0.0 ! ! D19 D(7,2,3,8) 0.0035 -DE/DX = 0.0 ! ! D20 D(1,2,7,5) -9.9703 -DE/DX = 0.0 ! ! D21 D(1,2,7,11) 171.0131 -DE/DX = 0.0 ! ! D22 D(3,2,7,5) -179.5352 -DE/DX = 0.0 ! ! D23 D(3,2,7,11) 1.4482 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) -163.9571 -DE/DX = 0.0 ! ! D25 D(2,3,4,15) -45.448 -DE/DX = 0.0 ! ! D26 D(2,3,4,17) 36.8314 -DE/DX = 0.0 ! ! D27 D(8,3,4,9) 5.418 -DE/DX = 0.0 ! ! D28 D(8,3,4,15) 123.9271 -DE/DX = 0.0 ! ! D29 D(8,3,4,17) -153.7935 -DE/DX = 0.0 ! ! D30 D(2,3,8,10) -1.4536 -DE/DX = 0.0 ! ! D31 D(2,3,8,12) 179.5298 -DE/DX = 0.0 ! ! D32 D(4,3,8,10) -171.0172 -DE/DX = 0.0 ! ! D33 D(4,3,8,12) 9.9662 -DE/DX = 0.0 ! ! D34 D(3,4,15,1) 50.4042 -DE/DX = 0.0 ! ! D35 D(3,4,15,18) 153.638 -DE/DX = 0.0 ! ! D36 D(3,4,15,19) -58.5417 -DE/DX = 0.0 ! ! D37 D(9,4,15,1) 175.4578 -DE/DX = 0.0 ! ! D38 D(9,4,15,18) -81.3085 -DE/DX = 0.0 ! ! D39 D(9,4,15,19) 66.5119 -DE/DX = 0.0 ! ! D40 D(17,4,15,1) -73.861 -DE/DX = 0.0 ! ! D41 D(17,4,15,18) 29.3727 -DE/DX = 0.0 ! ! D42 D(17,4,15,19) 177.1931 -DE/DX = 0.0 ! ! D43 D(2,7,11,10) -1.4876 -DE/DX = 0.0 ! ! D44 D(2,7,11,14) 178.8027 -DE/DX = 0.0 ! ! D45 D(5,7,11,10) 179.5381 -DE/DX = 0.0 ! ! D46 D(5,7,11,14) -0.1716 -DE/DX = 0.0 ! ! D47 D(3,8,10,11) 1.4896 -DE/DX = 0.0 ! ! D48 D(3,8,10,13) -178.8007 -DE/DX = 0.0 ! ! D49 D(12,8,10,11) -179.5361 -DE/DX = 0.0 ! ! D50 D(12,8,10,13) 0.1736 -DE/DX = 0.0 ! ! D51 D(8,10,11,7) -0.0001 -DE/DX = 0.0 ! ! D52 D(8,10,11,14) 179.7205 -DE/DX = 0.0 ! ! D53 D(13,10,11,7) -179.7208 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 15:42:38 2018.