Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3172. 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 02-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-23-Chela-Freez eOpt-TS-IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=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=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=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; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.06637 0.06637 0. C 0.98472 -0.62343 -0.50514 C 2.1304 0.06 -1.09173 C 2.13057 1.51985 -1.09199 C 0.98508 2.20374 -0.50558 C -0.06619 1.51436 -0.00022 H 3.38785 -1.67579 -1.2045 H -0.93318 -0.44129 0.42191 H 1.00233 -1.71318 -0.50512 C 3.27155 -0.62346 -1.43716 C 3.27185 2.20293 -1.43774 H 1.00295 3.29348 -0.5059 H -0.93287 2.02236 0.42154 S 4.59723 0.79003 -0.07608 H 3.38841 3.25531 -1.20543 H 3.96414 1.88178 -2.21024 H 3.964 -0.30269 -2.20967 O 5.91221 0.7902 -0.62697 O 4.20827 0.79055 1.2937 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066372 0.066372 0.000000 2 6 0 0.984723 -0.623427 -0.505135 3 6 0 2.130401 0.059998 -1.091727 4 6 0 2.130568 1.519846 -1.091989 5 6 0 0.985075 2.203738 -0.505578 6 6 0 -0.066188 1.514356 -0.000221 7 1 0 3.387851 -1.675791 -1.204500 8 1 0 -0.933179 -0.441288 0.421912 9 1 0 1.002330 -1.713176 -0.505119 10 6 0 3.271550 -0.623459 -1.437164 11 6 0 3.271848 2.202930 -1.437735 12 1 0 1.002954 3.293482 -0.505900 13 1 0 -0.932866 2.022365 0.421538 14 16 0 4.597227 0.790035 -0.076076 15 1 0 3.388413 3.255312 -1.205427 16 1 0 3.964141 1.881778 -2.210236 17 1 0 3.964000 -0.302693 -2.209674 18 8 0 5.912207 0.790196 -0.626968 19 8 0 4.208267 0.790547 1.293699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453104 1.457305 0.000000 4 C 2.851591 2.500195 1.459848 0.000000 5 C 2.435053 2.827165 2.500193 1.457306 0.000000 6 C 1.447984 2.435050 2.851587 2.453105 1.354912 7 H 4.051865 2.715070 2.146360 3.435915 4.616554 8 H 1.089533 2.137975 3.453681 3.940113 3.396483 9 H 2.136366 1.089891 2.181926 3.474157 3.916952 10 C 3.699058 2.469465 1.374286 2.452497 3.753513 11 C 4.216121 3.753529 2.452505 1.374287 2.469463 12 H 3.437096 3.916952 3.474154 2.181925 1.089891 13 H 2.180462 3.396481 3.940109 3.453682 2.137975 14 S 4.720025 3.902839 2.765815 2.765702 3.902649 15 H 4.853651 4.616573 3.435921 2.146365 2.715075 16 H 4.942254 4.249747 2.816478 2.177949 3.447369 17 H 4.611157 3.447378 2.177943 2.816441 4.249722 18 O 6.054785 5.127697 3.879594 3.879359 5.127325 19 O 4.524447 3.953019 3.246765 3.246570 3.952654 6 7 8 9 10 6 C 0.000000 7 H 4.853629 0.000000 8 H 2.180462 4.779175 0.000000 9 H 3.437094 2.486210 2.494650 0.000000 10 C 4.216106 1.084002 4.600989 2.684316 0.000000 11 C 3.699063 3.887458 5.304001 4.621295 2.826389 12 H 2.136367 5.556028 4.307894 5.006658 4.621278 13 H 1.089534 5.915146 2.463653 4.307893 5.303986 14 S 4.719940 2.969214 5.687666 4.401526 2.368110 15 H 4.051878 4.931103 5.915170 5.556050 3.887444 16 H 4.611151 3.741646 6.025660 4.960186 2.711740 17 H 4.942243 1.796586 5.561188 3.696817 1.085887 18 O 6.054620 3.575893 7.033919 5.512587 3.102887 19 O 4.524278 3.605122 5.358348 4.447742 3.214726 11 12 13 14 15 11 C 0.000000 12 H 2.684306 0.000000 13 H 4.600991 2.494650 0.000000 14 S 2.367914 4.401226 5.687547 0.000000 15 H 1.084003 2.486204 4.779187 2.968881 0.000000 16 H 1.085894 3.696796 5.561176 2.479383 1.796580 17 H 2.711662 4.960153 6.025651 2.479369 3.741552 18 O 3.102363 5.511975 7.033678 1.425712 3.575045 19 O 3.214411 4.447164 5.358105 1.423929 3.604561 16 17 18 19 16 H 0.000000 17 H 2.184471 0.000000 18 O 2.737380 2.737677 0.000000 19 O 3.678035 3.678106 2.567562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052483 0.7011405 0.6546593 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7129127645 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) = 0.400174130260E-02 A.U. after 22 cycles NFock= 21 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=8.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.04D-08 Max=8.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.89D-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. ********************************************************************** Alpha occ. eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03168 -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 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -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 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125532 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172149 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948848 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948749 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172190 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125492 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834123 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849772 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844517 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.412570 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412681 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844510 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.849774 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.659611 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834109 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824287 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824306 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672875 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.643906 Mulliken charges: 1 1 C -0.125532 2 C -0.172149 3 C 0.051152 4 C 0.051251 5 C -0.172190 6 C -0.125492 7 H 0.165877 8 H 0.150228 9 H 0.155483 10 C -0.412570 11 C -0.412681 12 H 0.155490 13 H 0.150226 14 S 1.340389 15 H 0.165891 16 H 0.175713 17 H 0.175694 18 O -0.672875 19 O -0.643906 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024696 2 C -0.016666 3 C 0.051152 4 C 0.051251 5 C -0.016700 6 C 0.024734 10 C -0.070999 11 C -0.071077 14 S 1.340389 18 O -0.672875 19 O -0.643906 APT charges: 1 1 C -0.125532 2 C -0.172149 3 C 0.051152 4 C 0.051251 5 C -0.172190 6 C -0.125492 7 H 0.165877 8 H 0.150228 9 H 0.155483 10 C -0.412570 11 C -0.412681 12 H 0.155490 13 H 0.150226 14 S 1.340389 15 H 0.165891 16 H 0.175713 17 H 0.175694 18 O -0.672875 19 O -0.643906 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024696 2 C -0.016666 3 C 0.051152 4 C 0.051251 5 C -0.016700 6 C 0.024734 10 C -0.070999 11 C -0.071077 14 S 1.340389 18 O -0.672875 19 O -0.643906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2222 Y= -0.0019 Z= -1.9530 Tot= 3.7679 N-N= 3.377129127645D+02 E-N=-6.035246825510D+02 KE=-3.434128270385D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.065 -0.004 83.334 -27.281 0.001 56.607 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000719 -0.000001410 -0.000000266 2 6 -0.000000821 -0.000000237 0.000002304 3 6 0.000007143 -0.000003192 -0.000003870 4 6 -0.000002138 0.000002076 -0.000002996 5 6 -0.000000784 -0.000001198 0.000000107 6 6 0.000000684 0.000001757 -0.000000563 7 1 0.000000276 0.000000435 0.000001218 8 1 -0.000000306 -0.000000126 -0.000000055 9 1 -0.000000142 -0.000000005 -0.000000527 10 6 -0.000010156 0.000001324 -0.000000757 11 6 -0.000003619 0.000000141 0.000001430 12 1 -0.000000072 0.000000304 -0.000000110 13 1 -0.000000033 0.000000056 0.000000353 14 16 0.000008311 0.000008418 -0.000000394 15 1 -0.000001880 0.000001412 -0.000001101 16 1 0.000000055 -0.000000537 0.000001956 17 1 0.000001663 -0.000000284 0.000000553 18 8 0.000004065 -0.000005583 -0.000001658 19 8 -0.000002966 -0.000003351 0.000004375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010156 RMS 0.000002888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896819 -0.722545 0.426154 2 6 0 -1.844115 -1.412851 -0.080046 3 6 0 -0.701789 -0.727305 -0.663380 4 6 0 -0.701624 0.726945 -0.663642 5 6 0 -1.843765 1.412956 -0.080490 6 6 0 -2.896636 0.723067 0.425933 7 1 0 0.572013 -2.455556 -0.758138 8 1 0 -3.762779 -1.231798 0.847810 9 1 0 -1.826785 -2.502468 -0.079880 10 6 0 0.453816 -1.404870 -0.998090 11 6 0 0.454113 1.404139 -0.998656 12 1 0 -1.826163 2.502568 -0.080663 13 1 0 -3.762466 1.232669 0.847436 14 16 0 1.758932 -0.000065 0.341471 15 1 0 0.572568 2.454879 -0.759066 16 1 0 1.125843 1.094644 -1.794765 17 1 0 1.125702 -1.095762 -1.794207 18 8 0 3.080154 0.000089 -0.198817 19 8 0 1.379268 0.000440 1.716079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356815 0.000000 3 C 2.450564 1.454360 0.000000 4 C 2.847377 2.494915 1.454250 0.000000 5 C 2.434333 2.825808 2.494913 1.454360 0.000000 6 C 1.445612 2.434330 2.847373 2.450564 1.356815 7 H 4.054463 2.717484 2.149047 3.429197 4.610919 8 H 1.089504 2.138917 3.450778 3.935967 3.396922 9 H 2.137561 1.089754 2.181122 3.469276 3.915461 10 C 3.704159 2.474542 1.380778 2.447761 3.749802 11 C 4.216825 3.749817 2.447768 1.380780 2.474540 12 H 3.435771 3.915460 3.469273 2.181121 1.089754 13 H 2.179377 3.396921 3.935964 3.450778 2.138917 14 S 4.712235 3.893018 2.755676 2.755563 3.892827 15 H 4.851537 4.610940 3.429204 2.149052 2.717486 16 H 4.941301 4.248346 2.817759 2.180430 3.443636 17 H 4.609769 3.443648 2.180425 2.817722 4.248321 18 O 6.052850 5.124347 3.879176 3.878946 5.123980 19 O 4.524548 3.951412 3.243800 3.243608 3.951051 6 7 8 9 10 6 C 0.000000 7 H 4.851514 0.000000 8 H 2.179377 4.781953 0.000000 9 H 3.435768 2.493284 2.494651 0.000000 10 C 4.216810 1.084200 4.606189 2.692392 0.000000 11 C 3.704164 3.868978 5.304694 4.616083 2.809009 12 H 2.137563 5.549164 4.307903 5.005036 4.616065 13 H 1.089505 5.913424 2.464467 4.307902 5.304679 14 S 4.712150 2.940638 5.680039 4.392826 2.339065 15 H 4.054475 4.910436 5.913448 5.549187 3.868966 16 H 4.609761 3.739685 6.024463 4.959642 2.708113 17 H 4.941292 1.796956 5.558418 3.692549 1.086637 18 O 6.052687 3.554407 7.031266 5.509536 3.083893 19 O 4.524381 3.578454 5.358447 4.446211 3.193442 11 12 13 14 15 11 C 0.000000 12 H 2.692382 0.000000 13 H 4.606192 2.494651 0.000000 14 S 2.338863 4.392525 5.679918 0.000000 15 H 1.084201 2.493274 4.781963 2.940305 0.000000 16 H 1.086645 3.692524 5.558403 2.482477 1.796949 17 H 2.708032 4.959609 6.024455 2.482469 3.739590 18 O 3.083372 5.508929 7.031027 1.427424 3.553570 19 O 3.193128 4.445640 5.358205 1.426075 3.577901 16 17 18 19 16 H 0.000000 17 H 2.190406 0.000000 18 O 2.750351 2.750644 0.000000 19 O 3.686127 3.686199 2.561218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207054 0.7029941 0.6561122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0038352984 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -5.347867 -1.493077 0.806045 Rot= 1.000000 0.000000 -0.000001 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) = 0.369979643858E-02 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.45D-02 Max=1.65D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.06D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=7.63D-08 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.60D-08 Max=2.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.08D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230362 0.000525916 -0.000003161 2 6 0.000522415 0.000139114 -0.000490806 3 6 -0.001040833 0.000969601 0.000634548 4 6 -0.001050559 -0.000970119 0.000635696 5 6 0.000522141 -0.000140806 -0.000493246 6 6 -0.000230612 -0.000525557 -0.000003288 7 1 0.000221708 0.000203273 0.000295714 8 1 0.000014662 -0.000004770 -0.000004541 9 1 0.000018104 0.000016640 -0.000016056 10 6 0.003544913 0.002005921 0.002773614 11 6 0.003551112 -0.002004013 0.002777038 12 1 0.000018138 -0.000016346 -0.000015666 13 1 0.000014936 0.000004684 -0.000004122 14 16 -0.005019986 0.000009717 -0.005396694 15 1 0.000219406 -0.000201238 0.000293377 16 1 -0.000363400 0.000211742 -0.000125964 17 1 -0.000361849 -0.000212487 -0.000127415 18 8 -0.000662664 -0.000006729 0.000505632 19 8 0.000312728 -0.000004543 -0.001234661 ------------------------------------------------------------------- Cartesian Forces: Max 0.005396694 RMS 0.001405541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004813 at pt 43 Maximum DWI gradient std dev = 0.055011804 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.24427 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.897433 -0.720928 0.425985 2 6 0 -1.842647 -1.412096 -0.081750 3 6 0 -0.704753 -0.723986 -0.661134 4 6 0 -0.704600 0.723629 -0.661398 5 6 0 -1.842304 1.412199 -0.082202 6 6 0 -2.897252 0.721450 0.425766 7 1 0 0.583903 -2.445979 -0.741442 8 1 0 -3.762122 -1.232247 0.847634 9 1 0 -1.825808 -2.501546 -0.080837 10 6 0 0.466933 -1.396032 -0.985877 11 6 0 0.467227 1.395307 -0.986432 12 1 0 -1.825192 2.501647 -0.081619 13 1 0 -3.761805 1.233114 0.847276 14 16 0 1.750995 -0.000048 0.332942 15 1 0 0.584410 2.445332 -0.742425 16 1 0 1.115036 1.100078 -1.807791 17 1 0 1.114900 -1.101213 -1.807251 18 8 0 3.078161 0.000065 -0.197215 19 8 0 1.380292 0.000425 1.712323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359441 0.000000 3 C 2.447382 1.450511 0.000000 4 C 2.842122 2.488465 1.447614 0.000000 5 C 2.433472 2.824295 2.488467 1.450506 0.000000 6 C 1.442378 2.433471 2.842127 2.447376 1.359441 7 H 4.056893 2.718870 2.152289 3.422435 4.605065 8 H 1.089460 2.140206 3.447058 3.930784 3.397557 9 H 2.139123 1.089581 2.180190 3.463511 3.913781 10 C 3.710536 2.480295 1.389228 2.443510 3.746381 11 C 4.218330 3.746395 2.443513 1.389236 2.480292 12 H 3.433999 3.913781 3.463513 2.180187 1.089582 13 H 2.177822 3.397557 3.930789 3.447053 2.140206 14 S 4.704913 3.883312 2.746447 2.746337 3.883115 15 H 4.849084 4.605089 3.422445 2.152296 2.718860 16 H 4.940215 4.247131 2.820225 2.183348 3.438159 17 H 4.607686 3.438181 2.183352 2.820214 4.247128 18 O 6.051110 5.120731 3.879421 3.879213 5.120383 19 O 4.524814 3.949841 3.241216 3.241041 3.949500 6 7 8 9 10 6 C 0.000000 7 H 4.849064 0.000000 8 H 2.177821 4.783956 0.000000 9 H 3.433998 2.499238 2.494492 0.000000 10 C 4.218318 1.084352 4.612319 2.701466 0.000000 11 C 3.710539 3.850859 5.306150 4.611244 2.791340 12 H 2.139124 5.542392 4.307804 5.003193 4.611228 13 H 1.089460 5.911424 2.465362 4.307803 5.306137 14 S 4.704824 2.915301 5.672537 4.384315 2.310167 15 H 4.056897 4.891312 5.911448 5.542423 3.850864 16 H 4.607667 3.740819 6.023097 4.960104 2.706686 17 H 4.940226 1.796192 5.554361 3.686354 1.086939 18 O 6.050955 3.535624 7.028497 5.506406 3.064244 19 O 4.524653 3.555290 5.358319 4.444587 3.172476 11 12 13 14 15 11 C 0.000000 12 H 2.701454 0.000000 13 H 4.612320 2.494492 0.000000 14 S 2.309940 4.383999 5.672406 0.000000 15 H 1.084354 2.499203 4.783953 2.914999 0.000000 16 H 1.086945 3.686327 5.554337 2.489470 1.796184 17 H 2.706629 4.960095 6.023110 2.489499 3.740756 18 O 3.063746 5.505828 7.028265 1.429138 3.534880 19 O 3.172170 4.444037 5.358077 1.428326 3.554826 16 17 18 19 16 H 0.000000 17 H 2.201291 0.000000 18 O 2.767281 2.767566 0.000000 19 O 3.697405 3.697491 2.555209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0359815 0.7046999 0.6575221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2781765217 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= 0.000056 0.000000 0.000048 Rot= 1.000000 0.000000 -0.000018 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) = 0.263529104200E-02 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.33D-09 Max=3.41D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000484562 0.001129793 -0.000036423 2 6 0.001057537 0.000385350 -0.001120065 3 6 -0.002108555 0.001977303 0.001447783 4 6 -0.002110545 -0.001976094 0.001447902 5 6 0.001055745 -0.000385888 -0.001121382 6 6 -0.000485516 -0.001130084 -0.000035859 7 1 0.000536880 0.000453983 0.000726490 8 1 0.000035988 -0.000017637 -0.000004042 9 1 0.000045983 0.000042700 -0.000039193 10 6 0.008000931 0.004964939 0.006703950 11 6 0.007999393 -0.004962624 0.006707006 12 1 0.000045771 -0.000042716 -0.000039348 13 1 0.000035990 0.000017539 -0.000003926 14 16 -0.011914146 0.000008981 -0.012771042 15 1 0.000536257 -0.000453249 0.000726199 16 1 -0.000713616 0.000392748 -0.000447801 17 1 -0.000713736 -0.000392812 -0.000447716 18 8 -0.001568291 -0.000007072 0.001176989 19 8 0.000748493 -0.000005158 -0.002869521 ------------------------------------------------------------------- Cartesian Forces: Max 0.012771042 RMS 0.003291823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005565 at pt 69 Maximum DWI gradient std dev = 0.025462131 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48850 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.898193 -0.719050 0.425878 2 6 0 -1.841002 -1.411364 -0.083653 3 6 0 -0.708157 -0.720624 -0.658641 4 6 0 -0.708006 0.720269 -0.658905 5 6 0 -1.840661 1.411467 -0.084107 6 6 0 -2.898014 0.719571 0.425660 7 1 0 0.594799 -2.436942 -0.726345 8 1 0 -3.761366 -1.232713 0.847641 9 1 0 -1.824860 -2.500637 -0.081618 10 6 0 0.480476 -1.387267 -0.973912 11 6 0 0.480767 1.386545 -0.974461 12 1 0 -1.824248 2.500737 -0.082403 13 1 0 -3.761049 1.233579 0.847284 14 16 0 1.743231 -0.000043 0.324616 15 1 0 0.595296 2.436306 -0.727333 16 1 0 1.102954 1.106861 -1.821059 17 1 0 1.102819 -1.107997 -1.820522 18 8 0 3.076122 0.000058 -0.195706 19 8 0 1.381249 0.000419 1.708641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362562 0.000000 3 C 2.443858 1.446053 0.000000 4 C 2.836426 2.481623 1.440893 0.000000 5 C 2.432603 2.822831 2.481626 1.446048 0.000000 6 C 1.438621 2.432603 2.836432 2.443852 1.362562 7 H 4.059528 2.719925 2.155928 3.416114 4.599368 8 H 1.089404 2.141734 3.442848 3.925153 3.398374 9 H 2.140945 1.089395 2.179089 3.457580 3.912136 10 C 3.717705 2.486443 1.398805 2.439964 3.743306 11 C 4.220409 3.743320 2.439968 1.398815 2.486440 12 H 3.432016 3.912137 3.457583 2.179086 1.089395 13 H 2.175974 3.398375 3.925159 3.442842 2.141734 14 S 4.697877 3.873659 2.737761 2.737650 3.873461 15 H 4.846713 4.599394 3.416125 2.155936 2.719912 16 H 4.938811 4.245811 2.823303 2.186238 3.431423 17 H 4.604964 3.431447 2.186243 2.823296 4.245811 18 O 6.049456 5.116910 3.880007 3.879805 5.116570 19 O 4.525123 3.948208 3.238756 3.238587 3.947873 6 7 8 9 10 6 C 0.000000 7 H 4.846693 0.000000 8 H 2.175973 4.785789 0.000000 9 H 3.432015 2.504892 2.494234 0.000000 10 C 4.220398 1.084518 4.619000 2.711154 0.000000 11 C 3.717708 3.833226 5.308132 4.606872 2.773812 12 H 2.140946 5.535985 4.307674 5.001374 4.606855 13 H 1.089404 5.909522 2.466292 4.307674 5.308118 14 S 4.697788 2.891693 5.665123 4.375988 2.281472 15 H 4.059530 4.873248 5.909547 5.536019 3.833235 16 H 4.604941 3.743683 6.021393 4.961028 2.706624 17 H 4.938826 1.794827 5.549319 3.678932 1.087222 18 O 6.049305 3.518168 7.025634 5.503282 3.044282 19 O 4.524964 3.533891 5.358024 4.442909 3.151690 11 12 13 14 15 11 C 0.000000 12 H 2.711141 0.000000 13 H 4.619000 2.494234 0.000000 14 S 2.281238 4.375669 5.664990 0.000000 15 H 1.084521 2.504851 4.785782 2.891393 0.000000 16 H 1.087229 3.678903 5.549292 2.497822 1.794819 17 H 2.706567 4.961022 6.021410 2.497860 3.743624 18 O 3.043793 5.502714 7.025405 1.430850 3.517447 19 O 3.151389 4.442368 5.357784 1.430579 3.533445 16 17 18 19 16 H 0.000000 17 H 2.214858 0.000000 18 O 2.785710 2.785989 0.000000 19 O 3.709508 3.709595 2.549339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511040 0.7063332 0.6588868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5425287549 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= 0.000010 0.000000 0.000016 Rot= 1.000000 0.000000 -0.000025 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) = 0.608463924777E-03 A.U. after 17 cycles NFock= 16 Conv=0.68D-08 -V/T= 1.0000 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=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000842988 0.001955303 -0.000063705 2 6 0.001729130 0.000671016 -0.001964548 3 6 -0.003434645 0.003030337 0.002538646 4 6 -0.003436699 -0.003028083 0.002539233 5 6 0.001727014 -0.000671984 -0.001965900 6 6 -0.000844168 -0.001955575 -0.000062980 7 1 0.000859985 0.000736068 0.001165964 8 1 0.000066539 -0.000036178 0.000006950 9 1 0.000077785 0.000073195 -0.000057454 10 6 0.013398066 0.008530679 0.011345568 11 6 0.013395675 -0.008527184 0.011350256 12 1 0.000077521 -0.000073223 -0.000057658 13 1 0.000066506 0.000036063 0.000007024 14 16 -0.019851360 0.000009422 -0.021301516 15 1 0.000859217 -0.000735304 0.001165674 16 1 -0.001153879 0.000664823 -0.000858414 17 1 -0.001153959 -0.000664755 -0.000858639 18 8 -0.002718621 -0.000008181 0.001878235 19 8 0.001178879 -0.000006441 -0.004806736 ------------------------------------------------------------------- Cartesian Forces: Max 0.021301516 RMS 0.005515691 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003319 at pt 70 Maximum DWI gradient std dev = 0.010986059 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.73277 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.899060 -0.717009 0.425799 2 6 0 -1.839256 -1.410667 -0.085708 3 6 0 -0.711692 -0.717516 -0.655948 4 6 0 -0.711543 0.717164 -0.656211 5 6 0 -1.838917 1.410769 -0.086162 6 6 0 -2.898881 0.717530 0.425581 7 1 0 0.605135 -2.428192 -0.712233 8 1 0 -3.760527 -1.233211 0.847795 9 1 0 -1.823956 -2.499762 -0.082264 10 6 0 0.494236 -1.378462 -0.962050 11 6 0 0.494525 1.377744 -0.962595 12 1 0 -1.823347 2.499862 -0.083051 13 1 0 -3.760212 1.234075 0.847439 14 16 0 1.735577 -0.000040 0.316394 15 1 0 0.605622 2.427564 -0.713225 16 1 0 1.090145 1.114587 -1.833779 17 1 0 1.090010 -1.115722 -1.833245 18 8 0 3.073985 0.000052 -0.194297 19 8 0 1.382120 0.000414 1.704915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366011 0.000000 3 C 2.440237 1.441191 0.000000 4 C 2.830693 2.474848 1.434680 0.000000 5 C 2.431758 2.821437 2.474852 1.441185 0.000000 6 C 1.434540 2.431758 2.830700 2.440230 1.366011 7 H 4.062345 2.720834 2.159540 3.410285 4.593798 8 H 1.089345 2.143409 3.438398 3.919477 3.399337 9 H 2.142938 1.089208 2.177762 3.451882 3.910562 10 C 3.725332 2.492829 1.408833 2.437024 3.740400 11 C 4.222801 3.740415 2.437028 1.408843 2.492825 12 H 3.429919 3.910562 3.451885 2.177758 1.089208 13 H 2.173958 3.399338 3.919484 3.438392 2.143409 14 S 4.691042 3.864063 2.729349 2.729238 3.863864 15 H 4.844431 4.593825 3.410298 2.159548 2.720819 16 H 4.937022 4.244296 2.826748 2.188765 3.423637 17 H 4.601622 3.423664 2.188772 2.826742 4.244298 18 O 6.047807 5.112911 3.880641 3.880443 5.112575 19 O 4.525410 3.946485 3.236224 3.236058 3.946155 6 7 8 9 10 6 C 0.000000 7 H 4.844412 0.000000 8 H 2.173957 4.787554 0.000000 9 H 3.429919 2.510472 2.493887 0.000000 10 C 4.222790 1.084731 4.625976 2.721278 0.000000 11 C 3.725336 3.815765 5.310374 4.602759 2.756206 12 H 2.142939 5.529838 4.307549 4.999624 4.602741 13 H 1.089345 5.907710 2.467286 4.307549 5.310360 14 S 4.690953 2.869128 5.657761 4.367816 2.252864 15 H 4.062345 4.855757 5.907734 5.529875 3.815777 16 H 4.601597 3.747584 6.019304 4.962188 2.707454 17 H 4.937040 1.792860 5.543418 3.670517 1.087639 18 O 6.047658 3.501407 7.022639 5.500132 3.024046 19 O 4.525254 3.513466 5.357547 4.441151 3.130869 11 12 13 14 15 11 C 0.000000 12 H 2.721264 0.000000 13 H 4.625976 2.493887 0.000000 14 S 2.252624 4.367495 5.657627 0.000000 15 H 1.084735 2.510426 4.787546 2.868829 0.000000 16 H 1.087647 3.670486 5.543389 2.506436 1.792850 17 H 2.707398 4.962184 6.019324 2.506482 3.747526 18 O 3.023563 5.499572 7.022412 1.432530 3.500703 19 O 3.130570 4.440617 5.357309 1.432802 3.513034 16 17 18 19 16 H 0.000000 17 H 2.230309 0.000000 18 O 2.804588 2.804864 0.000000 19 O 3.721422 3.721514 2.543504 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662260 0.7079379 0.6602222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8042905283 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 -0.000028 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) = -0.246679515084E-02 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.56D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.43D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001249995 0.002831545 -0.000105207 2 6 0.002409450 0.000907839 -0.002886493 3 6 -0.004654997 0.003725189 0.003772519 4 6 -0.004657167 -0.003722032 0.003773492 5 6 0.002406996 -0.000909198 -0.002887844 6 6 -0.001251490 -0.002831762 -0.000104268 7 1 0.001175946 0.001012655 0.001579315 8 1 0.000101033 -0.000058394 0.000024762 9 1 0.000104529 0.000098888 -0.000068546 10 6 0.018859514 0.012198652 0.016056298 11 6 0.018855965 -0.012193520 0.016062642 12 1 0.000104214 -0.000098924 -0.000068787 13 1 0.000100980 0.000058267 0.000024805 14 16 -0.027737795 0.000009591 -0.029888460 15 1 0.001174935 -0.001011649 0.001578955 16 1 -0.001601201 0.000977026 -0.001203095 17 1 -0.001601409 -0.000976985 -0.001203466 18 8 -0.004040950 -0.000009374 0.002482726 19 8 0.001501443 -0.000007813 -0.006939347 ------------------------------------------------------------------- Cartesian Forces: Max 0.029888460 RMS 0.007755721 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002985 at pt 13 Maximum DWI gradient std dev = 0.007488686 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97705 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.899989 -0.714912 0.425706 2 6 0 -1.837498 -1.410024 -0.087858 3 6 0 -0.715071 -0.714881 -0.653093 4 6 0 -0.714924 0.714531 -0.653355 5 6 0 -1.837161 1.410125 -0.088313 6 6 0 -2.899812 0.715433 0.425490 7 1 0 0.615327 -2.419508 -0.698552 8 1 0 -3.759628 -1.233753 0.848056 9 1 0 -1.823113 -2.498949 -0.082813 10 6 0 0.508032 -1.369517 -0.950153 11 6 0 0.508319 1.368804 -0.950693 12 1 0 -1.822506 2.499049 -0.083601 13 1 0 -3.759312 1.234616 0.847700 14 16 0 1.727964 -0.000038 0.308169 15 1 0 0.615805 2.418888 -0.699548 16 1 0 1.077108 1.122899 -1.845319 17 1 0 1.076971 -1.124035 -1.844789 18 8 0 3.071700 0.000047 -0.192978 19 8 0 1.382896 0.000410 1.701029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369605 0.000000 3 C 2.436735 1.436160 0.000000 4 C 2.825277 2.468541 1.429412 0.000000 5 C 2.430968 2.820150 2.468545 1.436155 0.000000 6 C 1.430345 2.430968 2.825285 2.436728 1.369605 7 H 4.065347 2.721829 2.162817 3.404968 4.588374 8 H 1.089290 2.145132 3.433948 3.914111 3.400405 9 H 2.145004 1.089032 2.176207 3.446746 3.909104 10 C 3.733110 2.499341 1.418723 2.434536 3.737528 11 C 4.225271 3.737543 2.434541 1.418734 2.499336 12 H 3.427814 3.909104 3.446749 2.176204 1.089032 13 H 2.171906 3.400406 3.914118 3.433942 2.145132 14 S 4.684316 3.854532 2.720928 2.720816 3.854332 15 H 4.842284 4.588402 3.404982 2.162824 2.721811 16 H 4.934816 4.242558 2.830326 2.190644 3.415045 17 H 4.597689 3.415073 2.190653 2.830322 4.242563 18 O 6.046074 5.108774 3.881039 3.880845 5.108443 19 O 4.525621 3.944665 3.233419 3.233256 3.944339 6 7 8 9 10 6 C 0.000000 7 H 4.842264 0.000000 8 H 2.171904 4.789388 0.000000 9 H 3.427814 2.516234 2.493457 0.000000 10 C 4.225259 1.085032 4.633024 2.731691 0.000000 11 C 3.733113 3.798201 5.312642 4.598729 2.738321 12 H 2.145005 5.523893 4.307462 4.997998 4.598709 13 H 1.089290 5.906012 2.468369 4.307463 5.312628 14 S 4.684226 2.846978 5.650415 4.359768 2.224203 15 H 4.065346 4.838396 5.906037 5.523931 3.798215 16 H 4.597662 3.751928 6.016817 4.963416 2.708747 17 H 4.934836 1.790314 5.536798 3.661343 1.088267 18 O 6.045927 3.484770 7.019477 5.496937 3.003566 19 O 4.525467 3.493301 5.356890 4.439300 3.109799 11 12 13 14 15 11 C 0.000000 12 H 2.731675 0.000000 13 H 4.633023 2.493457 0.000000 14 S 2.223959 4.359445 5.650280 0.000000 15 H 1.085037 2.516183 4.789377 2.846682 0.000000 16 H 1.088277 3.661311 5.536767 2.514382 1.790302 17 H 2.708693 4.963415 6.016840 2.514437 3.751874 18 O 3.003090 5.496383 7.019252 1.434146 3.484082 19 O 3.109504 4.438773 5.356654 1.434966 3.492883 16 17 18 19 16 H 0.000000 17 H 2.246934 0.000000 18 O 2.823017 2.823293 0.000000 19 O 3.732301 3.732397 2.537581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815039 0.7095563 0.6615446 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0702611458 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000028 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) = -0.651669364163E-02 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.81D-08 Max=8.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.63D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001613517 0.003530232 -0.000191554 2 6 0.002925053 0.001033237 -0.003703269 3 6 -0.005337940 0.003811790 0.004953887 4 6 -0.005340050 -0.003807900 0.004955029 5 6 0.002922287 -0.001034904 -0.003704559 6 6 -0.001615304 -0.003530393 -0.000190444 7 1 0.001471334 0.001260412 0.001947694 8 1 0.000132642 -0.000081214 0.000043266 9 1 0.000119286 0.000112733 -0.000074143 10 6 0.023433569 0.015512659 0.020256130 11 6 0.023428446 -0.015505481 0.020263566 12 1 0.000118923 -0.000112764 -0.000074417 13 1 0.000132574 0.000081074 0.000043275 14 16 -0.034577374 0.000009304 -0.037532420 15 1 0.001470074 -0.001259141 0.001947262 16 1 -0.001951068 0.001255712 -0.001364494 17 1 -0.001951463 -0.001255716 -0.001364995 18 8 -0.005417920 -0.000010510 0.002906176 19 8 0.001650450 -0.000009130 -0.009115989 ------------------------------------------------------------------- Cartesian Forces: Max 0.037532420 RMS 0.009705872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005115 at pt 27 Maximum DWI gradient std dev = 0.005918775 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 1.22134 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.900945 -0.712848 0.425569 2 6 0 -1.835801 -1.409454 -0.090053 3 6 0 -0.718089 -0.712804 -0.650101 4 6 0 -0.717943 0.712456 -0.650362 5 6 0 -1.835466 1.409554 -0.090509 6 6 0 -2.900769 0.713369 0.425353 7 1 0 0.625673 -2.410741 -0.684891 8 1 0 -3.758690 -1.234343 0.848381 9 1 0 -1.822354 -2.498223 -0.083299 10 6 0 0.521725 -1.360384 -0.938126 11 6 0 0.522008 1.359674 -0.938662 12 1 0 -1.821750 2.498322 -0.084090 13 1 0 -3.758376 1.235205 0.848025 14 16 0 1.720346 -0.000036 0.299868 15 1 0 0.626143 2.410130 -0.685890 16 1 0 1.064295 1.131496 -1.855215 17 1 0 1.064155 -1.132632 -1.854689 18 8 0 3.069229 0.000043 -0.191744 19 8 0 1.383569 0.000406 1.696896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373193 0.000000 3 C 2.433501 1.431173 0.000000 4 C 2.820394 2.462937 1.425261 0.000000 5 C 2.430263 2.819009 2.462941 1.431167 0.000000 6 C 1.426217 2.430263 2.820401 2.433494 1.373193 7 H 4.068537 2.723098 2.165617 3.400126 4.583137 8 H 1.089245 2.146818 3.429681 3.909272 3.401544 9 H 2.147061 1.088873 2.174485 3.442346 3.907806 10 C 3.740807 2.505906 1.428095 2.432334 3.734616 11 C 4.227657 3.734632 2.432339 1.428106 2.505900 12 H 3.425789 3.907807 3.442350 2.174482 1.088873 13 H 2.169924 3.401545 3.909280 3.429674 2.146818 14 S 4.677631 3.845085 2.712277 2.712165 3.844884 15 H 4.840319 4.583167 3.400141 2.165624 2.723077 16 H 4.932212 4.240611 2.833838 2.191720 3.405895 17 H 4.593235 3.405924 2.191730 2.833836 4.240618 18 O 6.044193 5.104542 3.880982 3.880791 5.104214 19 O 4.525711 3.942745 3.230175 3.230014 3.942423 6 7 8 9 10 6 C 0.000000 7 H 4.840299 0.000000 8 H 2.169923 4.791397 0.000000 9 H 3.425789 2.522380 2.492955 0.000000 10 C 4.227646 1.085441 4.639984 2.742282 0.000000 11 C 3.740809 3.780367 5.314774 4.594676 2.720058 12 H 2.147062 5.518128 4.307439 4.996546 4.594656 13 H 1.089245 5.904459 2.469548 4.307440 5.314760 14 S 4.677542 2.824811 5.643068 4.351836 2.195419 15 H 4.068534 4.820871 5.904484 5.518169 3.780384 16 H 4.593207 3.756260 6.013968 4.964604 2.710147 17 H 4.932234 1.787248 5.529627 3.651656 1.089123 18 O 6.044048 3.467858 7.016128 5.493694 2.982889 19 O 4.525559 3.472887 5.356063 4.437362 3.088344 11 12 13 14 15 11 C 0.000000 12 H 2.742264 0.000000 13 H 4.639981 2.492955 0.000000 14 S 2.195173 4.351512 5.642933 0.000000 15 H 1.085447 2.522324 4.791382 2.824518 0.000000 16 H 1.089133 3.651624 5.529595 2.520942 1.787235 17 H 2.710095 4.964604 6.013993 2.521006 3.756210 18 O 2.982419 5.493147 7.015906 1.435677 3.467185 19 O 3.088052 4.436841 5.355829 1.437048 3.472482 16 17 18 19 16 H 0.000000 17 H 2.264127 0.000000 18 O 2.840261 2.840539 0.000000 19 O 3.741496 3.741598 2.531484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970570 0.7112190 0.6628658 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3453501187 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 -0.000026 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) = -0.113552031087E-01 A.U. after 17 cycles NFock= 16 Conv=0.71D-08 -V/T= 0.9997 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=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.91D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001875119 0.003932495 -0.000337482 2 6 0.003194280 0.001029050 -0.004306253 3 6 -0.005336619 0.003365717 0.005966971 4 6 -0.005338582 -0.003361321 0.005968069 5 6 0.003191263 -0.001030895 -0.004307458 6 6 -0.001877139 -0.003932635 -0.000336281 7 1 0.001733989 0.001466263 0.002263271 8 1 0.000156618 -0.000101790 0.000057289 9 1 0.000120173 0.000113017 -0.000077508 10 6 0.026664772 0.018201049 0.023648095 11 6 0.026657804 -0.018191487 0.023655935 12 1 0.000119766 -0.000113034 -0.000077810 13 1 0.000156537 0.000101636 0.000057263 14 16 -0.039879444 0.000008514 -0.043717602 15 1 0.001732499 -0.001464732 0.002262775 16 1 -0.002146658 0.001457109 -0.001318940 17 1 -0.002147255 -0.001457144 -0.001319522 18 8 -0.006740383 -0.000011509 0.003124408 19 8 0.001613498 -0.000010303 -0.011205220 ------------------------------------------------------------------- Cartesian Forces: Max 0.043717602 RMS 0.011218652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004698848 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 1.46563 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901900 -0.710881 0.425361 2 6 0 -1.834209 -1.408975 -0.092254 3 6 0 -0.720630 -0.711271 -0.646980 4 6 0 -0.720485 0.710925 -0.647240 5 6 0 -1.833875 1.409074 -0.092710 6 6 0 -2.901725 0.711401 0.425145 7 1 0 0.636339 -2.401823 -0.670995 8 1 0 -3.757738 -1.234977 0.848733 9 1 0 -1.821699 -2.497604 -0.083757 10 6 0 0.535217 -1.351066 -0.925926 11 6 0 0.535496 1.350362 -0.926458 12 1 0 -1.821098 2.497703 -0.084549 13 1 0 -3.757424 1.235838 0.848377 14 16 0 1.712706 -0.000035 0.291450 15 1 0 0.636799 2.401223 -0.671997 16 1 0 1.052079 1.140150 -1.863190 17 1 0 1.051935 -1.141287 -1.862667 18 8 0 3.066555 0.000038 -0.190595 19 8 0 1.384126 0.000402 1.692462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376672 0.000000 3 C 2.430608 1.426384 0.000000 4 C 2.816129 2.458123 1.422196 0.000000 5 C 2.429667 2.818049 2.458128 1.426378 0.000000 6 C 1.422282 2.429668 2.816137 2.430601 1.376672 7 H 4.071906 2.724756 2.167927 3.395694 4.578134 8 H 1.089211 2.148417 3.425705 3.905046 3.402730 9 H 2.149049 1.088734 2.172685 3.438727 3.906707 10 C 3.748278 2.512477 1.436767 2.430279 3.731651 11 C 4.229873 3.731667 2.430286 1.436777 2.512470 12 H 3.423909 3.906707 3.438731 2.172682 1.088734 13 H 2.168082 3.402731 3.905054 3.425698 2.148417 14 S 4.670956 3.835746 2.703263 2.703150 3.835545 15 H 4.838572 4.578164 3.395711 2.167934 2.724732 16 H 4.929273 4.238503 2.837150 2.191973 3.396417 17 H 4.588370 3.396446 2.191984 2.837150 4.238513 18 O 6.042125 5.100243 3.880337 3.880149 5.099920 19 O 4.525648 3.940715 3.226369 3.226210 3.940397 6 7 8 9 10 6 C 0.000000 7 H 4.838553 0.000000 8 H 2.168081 4.793644 0.000000 9 H 3.423909 2.529027 2.492391 0.000000 10 C 4.229862 1.085959 4.646757 2.752972 0.000000 11 C 3.748279 3.762223 5.316685 4.590572 2.701427 12 H 2.149050 5.512556 4.307492 4.995307 4.590550 13 H 1.089211 5.903069 2.470815 4.307493 5.316671 14 S 4.670866 2.802402 5.635726 4.344037 2.166511 15 H 4.071900 4.803046 5.903095 5.512599 3.762242 16 H 4.588341 3.760285 6.010831 4.965706 2.711414 17 H 4.929297 1.783747 5.522085 3.641688 1.090178 18 O 6.041982 3.450460 7.012592 5.490416 2.962071 19 O 4.525498 3.451927 5.355073 4.435347 3.066442 11 12 13 14 15 11 C 0.000000 12 H 2.752951 0.000000 13 H 4.646754 2.492391 0.000000 14 S 2.166263 4.343712 5.635590 0.000000 15 H 1.085966 2.528964 4.793627 2.802114 0.000000 16 H 1.090189 3.641655 5.522053 2.525653 1.783732 17 H 2.711366 4.965709 6.010858 2.525727 3.760240 18 O 2.961609 5.489875 7.012372 1.437107 3.449804 19 O 3.066155 4.434832 5.354841 1.439027 3.451536 16 17 18 19 16 H 0.000000 17 H 2.281437 0.000000 18 O 2.855791 2.856071 0.000000 19 O 3.748591 3.748699 2.525168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129537 0.7129435 0.6641915 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6323620626 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 -0.000021 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) = -0.167637184575E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9995 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=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.11D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002021979 0.004040342 -0.000540097 2 6 0.003234949 0.000912132 -0.004675477 3 6 -0.004759326 0.002627331 0.006790175 4 6 -0.004761141 -0.002622615 0.006791071 5 6 0.003231729 -0.000914005 -0.004676591 6 6 -0.002024143 -0.004040524 -0.000538897 7 1 0.001954051 0.001623380 0.002524767 8 1 0.000171454 -0.000118098 0.000063860 9 1 0.000109264 0.000101922 -0.000081611 10 6 0.028556414 0.020160615 0.026177859 11 6 0.028547481 -0.020148466 0.026185457 12 1 0.000108820 -0.000101934 -0.000081935 13 1 0.000171344 0.000117935 0.000063807 14 16 -0.043580627 0.000007226 -0.048337751 15 1 0.001952354 -0.001621601 0.002524191 16 1 -0.002183643 0.001573384 -0.001109209 17 1 -0.002184401 -0.001573403 -0.001109807 18 8 -0.007931187 -0.000012339 0.003146468 19 8 0.001408587 -0.000011283 -0.013116281 ------------------------------------------------------------------- Cartesian Forces: Max 0.048337751 RMS 0.012281943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004987 at pt 29 Maximum DWI gradient std dev = 0.003791850 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.70991 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.902837 -0.709048 0.425063 2 6 0 -1.832743 -1.408599 -0.094434 3 6 0 -0.722641 -0.710213 -0.643722 4 6 0 -0.722497 0.709869 -0.643983 5 6 0 -1.832410 1.408697 -0.094891 6 6 0 -2.902663 0.709568 0.424848 7 1 0 0.647392 -2.392745 -0.656707 8 1 0 -3.756791 -1.235645 0.849076 9 1 0 -1.821165 -2.497104 -0.084215 10 6 0 0.548444 -1.341605 -0.913536 11 6 0 0.548719 1.340907 -0.914065 12 1 0 -1.820566 2.497203 -0.085009 13 1 0 -3.756477 1.236506 0.848719 14 16 0 1.705045 -0.000034 0.282904 15 1 0 0.647843 2.392154 -0.657712 16 1 0 1.040748 1.148715 -1.869121 17 1 0 1.040601 -1.149851 -1.868602 18 8 0 3.063672 0.000034 -0.189543 19 8 0 1.384553 0.000398 1.687692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379982 0.000000 3 C 2.428077 1.421896 0.000000 4 C 2.812484 2.454090 1.420082 0.000000 5 C 2.429199 2.817296 2.454095 1.421890 0.000000 6 C 1.418616 2.429200 2.812493 2.428070 1.379982 7 H 4.075437 2.726859 2.169810 3.391603 4.573403 8 H 1.089187 2.149903 3.422074 3.901434 3.403947 9 H 2.150935 1.088615 2.170895 3.435853 3.905832 10 C 3.755439 2.519021 1.444685 2.428270 3.728647 11 C 4.231882 3.728664 2.428278 1.444695 2.519012 12 H 3.422211 3.905832 3.435857 2.170891 1.088615 13 H 2.166417 3.403949 3.901443 3.422067 2.149903 14 S 4.664278 3.826537 2.693817 2.693704 3.826336 15 H 4.837064 4.573435 3.391622 2.169816 2.726832 16 H 4.926097 4.236309 2.840203 2.191479 3.386816 17 H 4.583220 3.386845 2.191491 2.840205 4.236321 18 O 6.039848 5.095897 3.879032 3.878847 5.095578 19 O 4.525402 3.938558 3.221914 3.221757 3.938244 6 7 8 9 10 6 C 0.000000 7 H 4.837045 0.000000 8 H 2.166416 4.796153 0.000000 9 H 3.422211 2.536220 2.491778 0.000000 10 C 4.231870 1.086576 4.653287 2.763693 0.000000 11 C 3.755439 3.743812 5.318337 4.586429 2.682512 12 H 2.150936 5.507199 4.307625 4.994307 4.586405 13 H 1.089187 5.901850 2.472151 4.307626 5.318322 14 S 4.664189 2.779670 5.628405 4.336392 2.137524 15 H 4.075429 4.784899 5.901875 5.507245 3.743833 16 H 4.583191 3.763856 6.007508 4.966733 2.712415 17 H 4.926122 1.779912 5.514354 3.631643 1.091392 18 O 6.039708 3.432498 7.008876 5.487114 2.941178 19 O 4.525254 3.430270 5.353923 4.433261 3.044083 11 12 13 14 15 11 C 0.000000 12 H 2.763669 0.000000 13 H 4.653281 2.491778 0.000000 14 S 2.137276 4.336068 5.628268 0.000000 15 H 1.086583 2.536151 4.796133 2.779388 0.000000 16 H 1.091403 3.631610 5.514321 2.528265 1.779896 17 H 2.712372 4.966737 6.007536 2.528348 3.763817 18 O 2.940724 5.486580 7.008658 1.438427 3.431859 19 O 3.043801 4.432752 5.353693 1.440884 3.429892 16 17 18 19 16 H 0.000000 17 H 2.298566 0.000000 18 O 2.869263 2.869546 0.000000 19 O 3.753365 3.753479 2.518621 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292255 0.7147392 0.6655235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9326329275 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= 0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000016 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) = -0.225395840633E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9993 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=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.13D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002065663 0.003914780 -0.000788435 2 6 0.003109818 0.000714925 -0.004838976 3 6 -0.003806420 0.001822176 0.007448801 4 6 -0.003808190 -0.001817269 0.007449421 5 6 0.003106434 -0.000716722 -0.004840008 6 6 -0.002067922 -0.003915055 -0.000787295 7 1 0.002124296 0.001729442 0.002733595 8 1 0.000177285 -0.000129138 0.000061881 9 1 0.000090310 0.000083020 -0.000088484 10 6 0.029312272 0.021379828 0.027902713 11 6 0.029301381 -0.021364993 0.027909474 12 1 0.000089835 -0.000083022 -0.000088823 13 1 0.000177151 0.000128963 0.000061805 14 16 -0.045808431 0.000005554 -0.051471923 15 1 0.002122424 -0.001727427 0.002732944 16 1 -0.002087080 0.001617162 -0.000798009 17 1 -0.002087944 -0.001617133 -0.000798539 18 8 -0.008941627 -0.000013013 0.002989935 19 8 0.001062072 -0.000012079 -0.014790077 ------------------------------------------------------------------- Cartesian Forces: Max 0.051471923 RMS 0.012940417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004354 at pt 67 Maximum DWI gradient std dev = 0.003170682 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.95419 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.903743 -0.707370 0.424656 2 6 0 -1.831406 -1.408333 -0.096577 3 6 0 -0.724110 -0.709543 -0.640313 4 6 0 -0.723966 0.709202 -0.640573 5 6 0 -1.831075 1.408431 -0.097034 6 6 0 -2.903570 0.707890 0.424442 7 1 0 0.658840 -2.383530 -0.641923 8 1 0 -3.755864 -1.236335 0.849374 9 1 0 -1.820757 -2.496730 -0.084705 10 6 0 0.561367 -1.332065 -0.900954 11 6 0 0.561636 1.331374 -0.901480 12 1 0 -1.820161 2.496829 -0.085502 13 1 0 -3.755552 1.237195 0.849017 14 16 0 1.697374 -0.000033 0.274230 15 1 0 0.659280 2.382950 -0.642931 16 1 0 1.030515 1.157109 -1.873002 17 1 0 1.030363 -1.158245 -1.872486 18 8 0 3.060581 0.000030 -0.188603 19 8 0 1.384832 0.000394 1.682568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383091 0.000000 3 C 2.425895 1.417766 0.000000 4 C 2.809416 2.450778 1.418746 0.000000 5 C 2.428866 2.816764 2.450783 1.417761 0.000000 6 C 1.415261 2.428868 2.809425 2.425888 1.383090 7 H 4.079105 2.729420 2.171355 3.387794 4.568976 8 H 1.089174 2.151266 3.418803 3.898393 3.405185 9 H 2.152700 1.088514 2.169187 3.433648 3.905194 10 C 3.762243 2.525510 1.451866 2.426242 3.725638 11 C 4.233671 3.725657 2.426251 1.451876 2.525498 12 H 3.420717 3.905194 3.433652 2.169183 1.088514 13 H 2.164946 3.405187 3.898401 3.418796 2.151265 14 S 4.657600 3.817473 2.683911 2.683798 3.817272 15 H 4.835800 4.569010 3.387815 2.171361 2.729389 16 H 4.922795 4.234120 2.842995 2.190367 3.377266 17 H 4.577919 3.377295 2.190378 2.842998 4.234133 18 O 6.037356 5.091512 3.877037 3.876854 5.091196 19 O 4.524947 3.936249 3.216741 3.216586 3.935938 6 7 8 9 10 6 C 0.000000 7 H 4.835781 0.000000 8 H 2.164944 4.798920 0.000000 9 H 3.420717 2.543955 2.491132 0.000000 10 C 4.233660 1.087280 4.659538 2.774387 0.000000 11 C 3.762241 3.725229 5.319721 4.582281 2.663439 12 H 2.152701 5.502086 4.307836 4.993559 4.582255 13 H 1.089173 5.900796 2.473530 4.307837 5.319706 14 S 4.657511 2.756619 5.621125 4.328924 2.108525 15 H 4.079095 4.766480 5.900822 5.502134 3.725252 16 H 4.577890 3.766938 6.004110 4.967726 2.713109 17 H 4.922822 1.775848 5.506595 3.621683 1.092724 18 O 6.037217 3.413974 7.004992 5.483800 2.920272 19 O 4.524801 3.407846 5.352613 4.431105 3.021279 11 12 13 14 15 11 C 0.000000 12 H 2.774358 0.000000 13 H 4.659530 2.491133 0.000000 14 S 2.108279 4.328600 5.620989 0.000000 15 H 1.087288 2.543879 4.798896 2.756344 0.000000 16 H 1.092736 3.621652 5.506563 2.528692 1.775832 17 H 2.713072 4.967732 6.004139 2.528784 3.766905 18 O 2.919828 5.483272 7.004777 1.439634 3.413352 19 O 3.021004 4.430602 5.352385 1.442602 3.407484 16 17 18 19 16 H 0.000000 17 H 2.315354 0.000000 18 O 2.880486 2.880772 0.000000 19 O 3.755744 3.755863 2.511855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1458801 0.7166108 0.6668615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2465736178 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= 0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000009 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) = -0.285099554493E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9992 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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.43D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002025132 0.003628067 -0.001070124 2 6 0.002884995 0.000471868 -0.004838333 3 6 -0.002664811 0.001092912 0.007977336 4 6 -0.002666665 -0.001087872 0.007977634 5 6 0.002881456 -0.000473504 -0.004839301 6 6 -0.002027447 -0.003628484 -0.001069083 7 1 0.002240344 0.001784785 0.002892279 8 1 0.000175257 -0.000134568 0.000051139 9 1 0.000067130 0.000059758 -0.000099274 10 6 0.029163645 0.021886858 0.028907023 11 6 0.029150882 -0.021869354 0.028912436 12 1 0.000066627 -0.000059752 -0.000099621 13 1 0.000175095 0.000134379 0.000051048 14 16 -0.046731928 0.000003591 -0.053245790 15 1 0.002238330 -0.001782553 0.002891549 16 1 -0.001892129 0.001608225 -0.000441943 17 1 -0.001893023 -0.001608108 -0.000442333 18 8 -0.009742314 -0.000013553 0.002672027 19 8 0.000599687 -0.000012694 -0.016186671 ------------------------------------------------------------------- Cartesian Forces: Max 0.053245790 RMS 0.013247398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003762 at pt 67 Maximum DWI gradient std dev = 0.002670383 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.19847 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.904609 -0.705857 0.424125 2 6 0 -1.830193 -1.408181 -0.098672 3 6 0 -0.725045 -0.709178 -0.636725 4 6 0 -0.724903 0.708839 -0.636985 5 6 0 -1.829864 1.408278 -0.099130 6 6 0 -2.904437 0.706377 0.423911 7 1 0 0.670653 -2.374223 -0.626560 8 1 0 -3.754973 -1.237033 0.849592 9 1 0 -1.820475 -2.496484 -0.085260 10 6 0 0.573957 -1.322522 -0.888180 11 6 0 0.574221 1.321840 -0.888705 12 1 0 -1.819881 2.496583 -0.086058 13 1 0 -3.754662 1.237892 0.849234 14 16 0 1.689710 -0.000032 0.265438 15 1 0 0.671083 2.373656 -0.627572 16 1 0 1.021517 1.165314 -1.874905 17 1 0 1.021360 -1.166450 -1.874390 18 8 0 3.057289 0.000025 -0.187799 19 8 0 1.384941 0.000390 1.677076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385982 0.000000 3 C 2.424028 1.414022 0.000000 4 C 2.806856 2.448105 1.418017 0.000000 5 C 2.428670 2.816458 2.448112 1.414016 0.000000 6 C 1.412235 2.428672 2.806866 2.424021 1.385981 7 H 4.082877 2.732423 2.172661 3.384222 4.564875 8 H 1.089169 2.152504 3.415880 3.895852 3.406433 9 H 2.154336 1.088429 2.167612 3.432022 3.904797 10 C 3.768666 2.531916 1.458365 2.424163 3.722663 11 C 4.235249 3.722683 2.424174 1.458374 2.531901 12 H 3.419436 3.904798 3.432026 2.167609 1.088430 13 H 2.163670 3.406436 3.895861 3.415872 2.152503 14 S 4.650929 3.808566 2.673542 2.673428 3.808365 15 H 4.834774 4.564910 3.384246 2.172667 2.732388 16 H 4.919480 4.232035 2.845573 2.188788 3.367904 17 H 4.572587 3.367932 2.188800 2.845578 4.232050 18 O 6.034645 5.087088 3.874345 3.874165 5.086777 19 O 4.524258 3.933756 3.210795 3.210642 3.933449 6 7 8 9 10 6 C 0.000000 7 H 4.834755 0.000000 8 H 2.163669 4.801916 0.000000 9 H 3.419437 2.552190 2.490471 0.000000 10 C 4.235238 1.088058 4.665490 2.784991 0.000000 11 C 3.768662 3.706603 5.320849 4.578175 2.644362 12 H 2.154336 5.497241 4.308122 4.993067 4.578147 13 H 1.089169 5.899895 2.474926 4.308122 5.320833 14 S 4.650840 2.733298 5.613910 4.321650 2.079596 15 H 4.082864 4.747880 5.899921 5.497293 3.706627 16 H 4.572558 3.769588 6.000751 4.968753 2.713533 17 H 4.919507 1.771664 5.498947 3.611926 1.094138 18 O 6.034509 3.394936 7.000958 5.480479 2.899414 19 O 4.524113 3.384632 5.351137 4.428871 2.998055 11 12 13 14 15 11 C 0.000000 12 H 2.784958 0.000000 13 H 4.665480 2.490471 0.000000 14 S 2.079352 4.321327 5.613774 0.000000 15 H 1.088067 2.552108 4.801888 2.733032 0.000000 16 H 1.094150 3.611896 5.498916 2.526970 1.771647 17 H 2.713502 4.968762 6.000781 2.527070 3.769562 18 O 2.898980 5.479958 7.000744 1.440727 3.394334 19 O 2.997787 4.428375 5.350911 1.444164 3.384286 16 17 18 19 16 H 0.000000 17 H 2.331763 0.000000 18 O 2.889392 2.889681 0.000000 19 O 3.755755 3.755878 2.504897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629086 0.7185609 0.6682039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5740323630 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= 0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 -0.000002 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) = -0.345293768858E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9990 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=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.03D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.65D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001918923 0.003243147 -0.001374014 2 6 0.002613050 0.000212650 -0.004712413 3 6 -0.001474040 0.000504613 0.008403486 4 6 -0.001476106 -0.000499444 0.008403433 5 6 0.002609336 -0.000214074 -0.004713332 6 6 -0.001921275 -0.003243747 -0.001373082 7 1 0.002300281 0.001791251 0.003003773 8 1 0.000166706 -0.000134555 0.000031825 9 1 0.000042900 0.000034983 -0.000114416 10 6 0.028304546 0.021723695 0.029268197 11 6 0.028290059 -0.021703639 0.029271825 12 1 0.000042371 -0.000034966 -0.000114766 13 1 0.000166518 0.000134347 0.000031725 14 16 -0.046503818 0.000001455 -0.053778676 15 1 0.002298158 -0.001788821 0.003002964 16 1 -0.001633940 0.001566471 -0.000083876 17 1 -0.001634785 -0.001566234 -0.000084063 18 8 -0.010315732 -0.000013988 0.002208300 19 8 0.000044694 -0.000013146 -0.017276890 ------------------------------------------------------------------- Cartesian Forces: Max 0.053778676 RMS 0.013248160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003280 at pt 67 Maximum DWI gradient std dev = 0.002284339 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.44275 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.905427 -0.704510 0.423449 2 6 0 -1.829090 -1.408141 -0.100715 3 6 0 -0.725467 -0.709040 -0.632924 4 6 0 -0.725325 0.708703 -0.633184 5 6 0 -1.828763 1.408237 -0.101173 6 6 0 -2.905256 0.705029 0.423235 7 1 0 0.682785 -2.364884 -0.610534 8 1 0 -3.754130 -1.237727 0.849688 9 1 0 -1.820314 -2.496363 -0.085913 10 6 0 0.586197 -1.313066 -0.875218 11 6 0 0.586454 1.312393 -0.875741 12 1 0 -1.819723 2.496462 -0.086712 13 1 0 -3.753820 1.238585 0.849330 14 16 0 1.682073 -0.000032 0.256540 15 1 0 0.683203 2.364330 -0.611551 16 1 0 1.013828 1.173371 -1.874941 17 1 0 1.013668 -1.174505 -1.874427 18 8 0 3.053803 0.000020 -0.187162 19 8 0 1.384854 0.000386 1.671206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388648 0.000000 3 C 2.422430 1.410664 0.000000 4 C 2.804726 2.445986 1.417743 0.000000 5 C 2.428607 2.816378 2.445993 1.410658 0.000000 6 C 1.409539 2.428609 2.804736 2.422423 1.388647 7 H 4.086713 2.735834 2.173820 3.380861 4.561114 8 H 1.089174 2.153622 3.413276 3.893734 3.407683 9 H 2.155843 1.088359 2.166203 3.430883 3.904639 10 C 3.774694 2.538210 1.464246 2.422029 3.719767 11 C 4.236629 3.719788 2.422042 1.464254 2.538191 12 H 3.418368 3.904639 3.430887 2.166199 1.088359 13 H 2.162582 3.407686 3.893744 3.413268 2.153621 14 S 4.644276 3.799824 2.662721 2.662607 3.799624 15 H 4.833970 4.561152 3.380889 2.173826 2.735795 16 H 4.916257 4.230161 2.848021 2.186899 3.358829 17 H 4.567322 3.358856 2.186910 2.848026 4.230177 18 O 6.031718 5.082621 3.870962 3.870785 5.082314 19 O 4.523304 3.931042 3.204021 3.203870 3.930739 6 7 8 9 10 6 C 0.000000 7 H 4.833951 0.000000 8 H 2.162581 4.805096 0.000000 9 H 3.418369 2.560863 2.489811 0.000000 10 C 4.236618 1.088901 4.671127 2.795441 0.000000 11 C 3.774688 3.688086 5.321738 4.574165 2.625460 12 H 2.155843 5.492688 4.308475 4.992826 4.574134 13 H 1.089174 5.899123 2.476313 4.308476 5.321723 14 S 4.644188 2.709781 5.606783 4.314586 2.050823 15 H 4.086698 4.729213 5.899150 5.492743 3.688112 16 H 4.567294 3.771943 5.997535 4.969902 2.713795 17 H 4.916285 1.767458 5.491511 3.602436 1.095604 18 O 6.031583 3.375462 6.996787 5.477152 2.878662 19 O 4.523162 3.360616 5.349484 4.426547 2.974438 11 12 13 14 15 11 C 0.000000 12 H 2.795402 0.000000 13 H 4.671113 2.489812 0.000000 14 S 2.050585 4.314264 5.606648 0.000000 15 H 1.088911 2.560772 4.805065 2.709526 0.000000 16 H 1.095616 3.602408 5.491481 2.523219 1.767441 17 H 2.713770 4.969912 5.997565 2.523325 3.771924 18 O 2.878241 5.476638 6.996576 1.441706 3.374879 19 O 2.974180 4.426058 5.349260 1.445552 3.360287 16 17 18 19 16 H 0.000000 17 H 2.347875 0.000000 18 O 2.896005 2.896295 0.000000 19 O 3.753493 3.753620 2.497783 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1802909 0.7205915 0.6695480 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9145166486 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= 0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 0.000006 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) = -0.404733960367E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9988 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=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 46 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001763509 0.002809169 -0.001690384 2 6 0.002330993 -0.000039774 -0.004492595 3 6 -0.000327760 0.000070884 0.008744663 4 6 -0.000330160 -0.000065553 0.008744225 5 6 0.002327078 0.000038593 -0.004493476 6 6 -0.001765902 -0.002809981 -0.001689564 7 1 0.002304006 0.001751437 0.003070997 8 1 0.000152825 -0.000129583 0.000004263 9 1 0.000019921 0.000010784 -0.000133790 10 6 0.026881329 0.020935123 0.029047802 11 6 0.026865319 -0.020912721 0.029049288 12 1 0.000019367 -0.000010756 -0.000134136 13 1 0.000152613 0.000129353 0.000004162 14 16 -0.045246985 -0.000000752 -0.053170938 15 1 0.002301811 -0.001748837 0.003070111 16 1 -0.001343664 0.001509211 0.000246765 17 1 -0.001344385 -0.001508827 0.000246826 18 8 -0.010651256 -0.000014324 0.001613243 19 8 -0.000581642 -0.000013444 -0.018037462 ------------------------------------------------------------------- Cartesian Forces: Max 0.053170938 RMS 0.012977642 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000942527 Current lowest Hessian eigenvalue = 0.0004007070 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994345 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.68703 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.906191 -0.703323 0.422605 2 6 0 -1.828080 -1.408210 -0.102706 3 6 0 -0.725395 -0.709067 -0.628863 4 6 0 -0.725255 0.708733 -0.629124 5 6 0 -1.827755 1.408306 -0.103164 6 6 0 -2.906021 0.703842 0.422392 7 1 0 0.695175 -2.355578 -0.593747 8 1 0 -3.753348 -1.238405 0.849616 9 1 0 -1.820264 -2.496364 -0.086702 10 6 0 0.598072 -1.303798 -0.862067 11 6 0 0.598321 1.303136 -0.862590 12 1 0 -1.819676 2.496464 -0.087504 13 1 0 -3.753038 1.239261 0.849257 14 16 0 1.674487 -0.000033 0.247552 15 1 0 0.695581 2.355038 -0.594769 16 1 0 1.007471 1.181376 -1.873242 17 1 0 1.007308 -1.182508 -1.872727 18 8 0 3.050132 0.000015 -0.186728 19 8 0 1.384540 0.000381 1.664946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391093 0.000000 3 C 2.421051 1.407678 0.000000 4 C 2.802948 2.444338 1.417800 0.000000 5 C 2.428669 2.816516 2.444345 1.407673 0.000000 6 C 1.407165 2.428672 2.802959 2.421043 1.391092 7 H 4.090569 2.739606 2.174914 3.377702 4.557704 8 H 1.089186 2.154624 3.410953 3.891962 3.408926 9 H 2.157227 1.088300 2.164973 3.430148 3.904712 10 C 3.780319 2.544356 1.469576 2.419863 3.716998 11 C 4.237830 3.717021 2.419879 1.469583 2.544334 12 H 3.417508 3.904713 3.430153 2.164969 1.088300 13 H 2.161669 3.408930 3.891972 3.410945 2.154623 14 S 4.637657 3.791256 2.651465 2.651352 3.791057 15 H 4.833361 4.557744 3.377732 2.174920 2.739562 16 H 4.913222 4.228606 2.850452 2.184848 3.350101 17 H 4.562197 3.350126 2.184857 2.850458 4.228623 18 O 6.028578 5.078101 3.866896 3.866722 5.077799 19 O 4.522055 3.928060 3.196358 3.196209 3.927761 6 7 8 9 10 6 C 0.000000 7 H 4.833342 0.000000 8 H 2.161668 4.808402 0.000000 9 H 3.417509 2.569892 2.489170 0.000000 10 C 4.237820 1.089801 4.676429 2.805664 0.000000 11 C 3.780310 3.669856 5.322415 4.570312 2.606934 12 H 2.157228 5.488448 4.308889 4.992828 4.570278 13 H 1.089186 5.898451 2.477666 4.308890 5.322400 14 S 4.637570 2.686155 5.599771 4.307746 2.022307 15 H 4.090550 4.710617 5.898479 5.488508 3.669883 16 H 4.562170 3.774213 5.994556 4.971276 2.714069 17 H 4.913250 1.763323 5.484352 3.593225 1.097096 18 O 6.028445 3.355638 6.992498 5.473817 2.858078 19 O 4.521915 3.335785 5.347640 4.424113 2.950460 11 12 13 14 15 11 C 0.000000 12 H 2.805619 0.000000 13 H 4.676412 2.489171 0.000000 14 S 2.022077 4.307427 5.599636 0.000000 15 H 1.089811 2.569793 4.808366 2.685912 0.000000 16 H 1.097108 3.593199 5.484324 2.517618 1.763307 17 H 2.714051 4.971287 5.994586 2.517729 3.774200 18 O 2.857672 5.473310 6.992290 1.442567 3.355077 19 O 2.950212 4.423631 5.347419 1.446747 3.335475 16 17 18 19 16 H 0.000000 17 H 2.363885 0.000000 18 O 2.900414 2.900704 0.000000 19 O 3.749094 3.749222 2.490561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1979966 0.7227049 0.6708901 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2672967564 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= 0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 0.000014 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) = -0.462329020290E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9987 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=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001573474 0.002362452 -0.002010599 2 6 0.002062595 -0.000268986 -0.004202423 3 6 0.000715147 -0.000222209 0.009008706 4 6 0.000712325 0.000227755 0.009007855 5 6 0.002058423 0.000268078 -0.004203280 6 6 -0.001575917 -0.002363503 -0.002009871 7 1 0.002252577 0.001668399 0.003096421 8 1 0.000134563 -0.000120293 -0.000031228 9 1 -0.000000360 -0.000011431 -0.000156823 10 6 0.025000898 0.019565674 0.028292968 11 6 0.024983613 -0.019541238 0.028292045 12 1 -0.000000939 0.000011466 -0.000157161 13 1 0.000134325 0.000120035 -0.000031319 14 16 -0.043057889 -0.000002926 -0.051506639 15 1 0.002250344 -0.001665659 0.003095461 16 1 -0.001047321 0.001450379 0.000531272 17 1 -0.001047859 -0.001449825 0.000531609 18 8 -0.010742031 -0.000014579 0.000901074 19 8 -0.001259018 -0.000013587 -0.018448065 ------------------------------------------------------------------- Cartesian Forces: Max 0.051506639 RMS 0.012462862 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002660 at pt 67 Maximum DWI gradient std dev = 0.001786322 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.93131 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.906897 -0.702288 0.421564 2 6 0 -1.827143 -1.408386 -0.104645 3 6 0 -0.724847 -0.709210 -0.624487 4 6 0 -0.724708 0.708879 -0.624748 5 6 0 -1.826819 1.408482 -0.105104 6 6 0 -2.906728 0.702807 0.421351 7 1 0 0.707753 -2.346384 -0.576068 8 1 0 -3.752641 -1.239054 0.849315 9 1 0 -1.820318 -2.496484 -0.087673 10 6 0 0.609560 -1.294838 -0.848725 11 6 0 0.609801 1.294187 -0.849249 12 1 0 -1.819733 2.496583 -0.088477 13 1 0 -3.752333 1.239908 0.848956 14 16 0 1.666983 -0.000033 0.238490 15 1 0 0.708147 2.345861 -0.577096 16 1 0 1.002426 1.189489 -1.869939 17 1 0 1.002260 -1.190617 -1.869422 18 8 0 3.046284 0.000010 -0.186548 19 8 0 1.383960 0.000376 1.658282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393320 0.000000 3 C 2.419837 1.405040 0.000000 4 C 2.801448 2.443088 1.418089 0.000000 5 C 2.428847 2.816868 2.443097 1.405035 0.000000 6 C 1.405095 2.428850 2.801460 2.419829 1.393318 7 H 4.094389 2.743680 2.176012 3.374752 4.554655 8 H 1.089206 2.155518 3.408865 3.890460 3.410153 9 H 2.158499 1.088251 2.163925 3.429746 3.905010 10 C 3.785528 2.550308 1.474410 2.417709 3.714412 11 C 4.238873 3.714436 2.417728 1.474416 2.550281 12 H 3.416847 3.905010 3.429751 2.163921 1.088252 13 H 2.160914 3.410157 3.890471 3.408857 2.155516 14 S 4.631096 3.782871 2.639794 2.639682 3.782674 15 H 4.832916 4.554698 3.374785 2.176018 2.743631 16 H 4.910459 4.227490 2.853013 2.182768 3.341740 17 H 4.557257 3.341763 2.182777 2.853019 4.227508 18 O 6.025229 5.073517 3.862151 3.861981 5.073220 19 O 4.520471 3.924755 3.187728 3.187582 3.924461 6 7 8 9 10 6 C 0.000000 7 H 4.832897 0.000000 8 H 2.160912 4.811758 0.000000 9 H 3.416849 2.579186 2.488564 0.000000 10 C 4.238863 1.090749 4.681373 2.815574 0.000000 11 C 3.785517 3.652121 5.322906 4.566691 2.589025 12 H 2.158499 5.484548 4.309358 4.993067 4.566653 13 H 1.089206 5.897843 2.478962 4.309360 5.322891 14 S 4.631010 2.662515 5.592906 4.301152 1.994166 15 H 4.094367 4.692245 5.897871 5.484612 3.652148 16 H 4.557231 3.776682 5.991896 4.973001 2.714608 17 H 4.910487 1.759345 5.477495 3.584252 1.098589 18 O 6.025099 3.335568 6.988109 5.470472 2.837733 19 O 4.520333 3.310114 5.345585 4.421545 2.926150 11 12 13 14 15 11 C 0.000000 12 H 2.815522 0.000000 13 H 4.681352 2.488565 0.000000 14 S 1.993945 4.300836 5.592772 0.000000 15 H 1.090759 2.579078 4.811718 2.662286 0.000000 16 H 1.098600 3.584227 5.477468 2.510392 1.759329 17 H 2.714596 4.973013 5.991926 2.510506 3.776676 18 O 2.837343 5.469974 6.987904 1.443305 3.335030 19 O 2.925915 4.421070 5.345367 1.447726 3.309824 16 17 18 19 16 H 0.000000 17 H 2.380106 0.000000 18 O 2.902760 2.903049 0.000000 19 O 3.742712 3.742840 2.483288 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2159833 0.7249046 0.6722253 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6314073567 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= 0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 0.000022 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) = -0.517104274394E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9985 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=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001362292 0.001929094 -0.002326642 2 6 0.001821734 -0.000464235 -0.003858834 3 6 0.001619247 -0.000400202 0.009195527 4 6 0.001615952 0.000406032 0.009194222 5 6 0.001817241 0.000463613 -0.003859685 6 6 -0.001364804 -0.001930407 -0.002325978 7 1 0.002147664 0.001545531 0.003081744 8 1 0.000112444 -0.000107481 -0.000074244 9 1 -0.000017196 -0.000030562 -0.000182554 10 6 0.022743145 0.017661542 0.027041409 11 6 0.022724899 -0.017635489 0.027037926 12 1 -0.000017804 0.000030606 -0.000182880 13 1 0.000112182 0.000107189 -0.000074318 14 16 -0.040015863 -0.000004930 -0.048861705 15 1 0.002145430 -0.001542693 0.003080716 16 1 -0.000765916 0.001400457 0.000758814 17 1 -0.000766225 -0.001399723 0.000759435 18 8 -0.010583012 -0.000014762 0.000086514 19 8 -0.001966826 -0.000013579 -0.018489469 ------------------------------------------------------------------- Cartesian Forces: Max 0.048861705 RMS 0.011726561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002476 at pt 29 Maximum DWI gradient std dev = 0.001652274 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 3.17559 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.907543 -0.701395 0.420288 2 6 0 -1.826254 -1.408666 -0.106536 3 6 0 -0.723830 -0.709435 -0.619720 4 6 0 -0.723693 0.709106 -0.619981 5 6 0 -1.825933 1.408761 -0.106995 6 6 0 -2.907376 0.701913 0.420075 7 1 0 0.720438 -2.337396 -0.557324 8 1 0 -3.752029 -1.239662 0.848705 9 1 0 -1.820467 -2.496718 -0.088877 10 6 0 0.620633 -1.286334 -0.835185 11 6 0 0.620865 1.285698 -0.835712 12 1 0 -1.819886 2.496818 -0.089682 13 1 0 -3.751723 1.240514 0.848346 14 16 0 1.659601 -0.000034 0.229373 15 1 0 0.720817 2.336890 -0.558359 16 1 0 0.998634 1.197936 -1.865150 17 1 0 0.998467 -1.199060 -1.864629 18 8 0 3.042268 0.000004 -0.186687 19 8 0 1.383061 0.000371 1.651194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395335 0.000000 3 C 2.418735 1.402719 0.000000 4 C 2.800156 2.442176 1.418541 0.000000 5 C 2.429129 2.817426 2.442185 1.402713 0.000000 6 C 1.403309 2.429133 2.800169 2.418727 1.395333 7 H 4.098105 2.747979 2.177168 3.372034 4.551976 8 H 1.089233 2.156306 3.406963 3.889159 3.411356 9 H 2.159668 1.088211 2.163050 3.429620 3.905525 10 C 3.790303 2.556004 1.478790 2.415639 3.712073 11 C 4.239780 3.712100 2.415659 1.478795 2.555972 12 H 3.416377 3.905525 3.429625 2.163046 1.088212 13 H 2.160298 3.411361 3.889171 3.406955 2.156304 14 S 4.624625 3.774687 2.627727 2.627617 3.774493 15 H 4.832590 4.552022 3.372071 2.177174 2.747925 16 H 4.908045 4.226948 2.855879 2.180782 3.333727 17 H 4.552519 3.333748 2.180789 2.855885 4.226966 18 O 6.021680 5.068854 3.856724 3.856557 5.068563 19 O 4.518505 3.921058 3.178028 3.177885 3.920769 6 7 8 9 10 6 C 0.000000 7 H 4.832570 0.000000 8 H 2.160296 4.815070 0.000000 9 H 3.416379 2.588633 2.488008 0.000000 10 C 4.239771 1.091741 4.685919 2.825062 0.000000 11 C 3.790288 3.635137 5.323242 4.563390 2.572032 12 H 2.159669 5.481017 4.309876 4.993536 4.563348 13 H 1.089233 5.897250 2.480176 4.309877 5.323226 14 S 4.624540 2.638973 5.586232 4.294832 1.966546 15 H 4.098080 4.674285 5.897279 5.481086 3.635165 16 H 4.552494 3.779732 5.989632 4.975233 2.715753 17 H 4.908073 1.755607 5.470927 3.575416 1.100059 18 O 6.021553 3.315374 6.983644 5.467118 2.817717 19 O 4.518369 3.283561 5.343296 4.418811 2.901549 11 12 13 14 15 11 C 0.000000 12 H 2.825002 0.000000 13 H 4.685895 2.488009 0.000000 14 S 1.966338 4.294519 5.586099 0.000000 15 H 1.091751 2.588514 4.815025 2.638759 0.000000 16 H 1.100070 3.575392 5.470901 2.501807 1.755591 17 H 2.715745 4.975244 5.989662 2.501920 3.779731 18 O 2.817345 5.466628 6.983442 1.443910 3.314861 19 O 2.901328 4.418344 5.343082 1.448464 3.283292 16 17 18 19 16 H 0.000000 17 H 2.396996 0.000000 18 O 2.903225 2.903509 0.000000 19 O 3.734517 3.734642 2.476040 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2341906 0.7271953 0.6735463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0055388020 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= 0.000194 0.000000 0.000465 Rot= 1.000000 0.000000 0.000030 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) = -0.568187466981E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9983 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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001143203 0.001527189 -0.002630458 2 6 0.001614779 -0.000618719 -0.003473556 3 6 0.002363729 -0.000491017 0.009298254 4 6 0.002359920 0.000497198 0.009296471 5 6 0.001609902 0.000618418 -0.003474428 6 6 -0.001145797 -0.001528794 -0.002629840 7 1 0.001991350 0.001386795 0.003027655 8 1 0.000086751 -0.000091939 -0.000124417 9 1 -0.000030354 -0.000046029 -0.000209622 10 6 0.020173480 0.015276279 0.025328204 11 6 0.020154661 -0.015249157 0.025322153 12 1 -0.000030998 0.000046074 -0.000209934 13 1 0.000086455 0.000091609 -0.000124462 14 16 -0.036195183 -0.000006645 -0.045314833 15 1 0.001989156 -0.001383905 0.003026567 16 1 -0.000515974 0.001366527 0.000924199 17 1 -0.000516034 -0.001365613 0.000925094 18 8 -0.010170123 -0.000014862 -0.000814177 19 8 -0.002682514 -0.000013406 -0.018142869 ------------------------------------------------------------------- Cartesian Forces: Max 0.045314833 RMS 0.010791292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592572 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.41986 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908128 -0.700633 0.418723 2 6 0 -1.825389 -1.409047 -0.108379 3 6 0 -0.722341 -0.709714 -0.614466 4 6 0 -0.722206 0.709390 -0.614729 5 6 0 -1.825071 1.409142 -0.108839 6 6 0 -2.907962 0.701150 0.418511 7 1 0 0.733115 -2.328731 -0.537286 8 1 0 -3.751543 -1.240217 0.847676 9 1 0 -1.820706 -2.497065 -0.090378 10 6 0 0.631240 -1.278482 -0.821441 11 6 0 0.631461 1.277861 -0.821972 12 1 0 -1.820130 2.497166 -0.091185 13 1 0 -3.751239 1.241067 0.847317 14 16 0 1.652398 -0.000036 0.220223 15 1 0 0.733480 2.328245 -0.538328 16 1 0 0.996001 1.207035 -1.858974 17 1 0 0.995835 -1.208152 -1.858447 18 8 0 3.038098 -0.000002 -0.187237 19 8 0 1.381775 0.000365 1.643660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397144 0.000000 3 C 2.417690 1.400680 0.000000 4 C 2.799007 2.441552 1.419104 0.000000 5 C 2.429503 2.818189 2.441562 1.400675 0.000000 6 C 1.401783 2.429508 2.799021 2.417681 1.397141 7 H 4.101623 2.752404 2.178422 3.369590 4.549679 8 H 1.089266 2.156992 3.405196 3.887991 3.412524 9 H 2.160750 1.088177 2.162336 3.429723 3.906253 10 C 3.794607 2.561354 1.482740 2.413748 3.710066 11 C 4.240572 3.710095 2.413772 1.482742 2.561317 12 H 3.416089 3.906254 3.429729 2.162331 1.088178 13 H 2.159798 3.412529 3.888004 3.405187 2.156990 14 S 4.618293 3.766735 2.615288 2.615181 3.766544 15 H 4.832324 4.549727 3.369630 2.178429 2.752344 16 H 4.906050 4.227140 2.859271 2.178998 3.325999 17 H 4.547967 3.326019 2.179003 2.859277 4.227158 18 O 6.017946 5.064102 3.850599 3.850438 5.063817 19 O 4.516098 3.916885 3.167120 3.166982 3.916602 6 7 8 9 10 6 C 0.000000 7 H 4.832305 0.000000 8 H 2.159795 4.818210 0.000000 9 H 3.416091 2.598089 2.487518 0.000000 10 C 4.240563 1.092770 4.690011 2.833979 0.000000 11 C 3.794589 3.619239 5.323454 4.560529 2.556343 12 H 2.160750 5.477896 4.310434 4.994231 4.560483 13 H 1.089266 5.896610 2.481284 4.310436 5.323439 14 S 4.618210 2.615669 5.579814 4.288832 1.939652 15 H 4.101595 4.656976 5.896640 5.477969 3.619266 16 H 4.547943 3.783862 5.987836 4.978166 2.717963 17 H 4.906078 1.752194 5.464588 3.566548 1.101479 18 O 6.017821 3.295218 6.979140 5.463761 2.798158 19 O 4.515965 3.256068 5.340748 4.415873 2.876713 11 12 13 14 15 11 C 0.000000 12 H 2.833911 0.000000 13 H 4.689982 2.487519 0.000000 14 S 1.939460 4.288524 5.579684 0.000000 15 H 1.092780 2.597960 4.818161 2.615473 0.000000 16 H 1.101490 3.566526 5.464564 2.492176 1.752180 17 H 2.717961 4.978177 5.987866 2.492286 3.783866 18 O 2.797807 5.463282 6.978943 1.444364 3.294732 19 O 2.876510 4.415416 5.340537 1.448934 3.255823 16 17 18 19 16 H 0.000000 17 H 2.415187 0.000000 18 O 2.902034 2.902311 0.000000 19 O 3.724691 3.724811 2.468924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525275 0.7295827 0.6748422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3877450336 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= 0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 0.000040 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) = -0.614816825329E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9982 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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000930107 0.001168692 -0.002913512 2 6 0.001442319 -0.000728414 -0.003054525 3 6 0.002935978 -0.000520336 0.009303884 4 6 0.002931682 0.000526922 0.009301609 5 6 0.001436996 0.000728427 -0.003055445 6 6 -0.000932828 -0.001170598 -0.002912893 7 1 0.001786260 0.001197216 0.002933651 8 1 0.000057467 -0.000074494 -0.000181230 9 1 -0.000039937 -0.000057408 -0.000236228 10 6 0.017355574 0.012481063 0.023194504 11 6 0.017336703 -0.012453580 0.023186067 12 1 -0.000040623 0.000057464 -0.000236523 13 1 0.000057146 0.000074116 -0.000181243 14 16 -0.031680702 -0.000007848 -0.040961957 15 1 0.001784151 -0.001194332 0.002932528 16 1 -0.000310114 0.001352164 0.001026343 17 1 -0.000309923 -0.001351095 0.001027489 18 8 -0.009500925 -0.000014889 -0.001781409 19 8 -0.003379117 -0.000013070 -0.017391112 ------------------------------------------------------------------- Cartesian Forces: Max 0.040961957 RMS 0.009684357 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001616268 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.66411 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908655 -0.699989 0.416797 2 6 0 -1.824519 -1.409530 -0.110172 3 6 0 -0.720361 -0.710034 -0.608604 4 6 0 -0.720229 0.709714 -0.608868 5 6 0 -1.824205 1.409625 -0.110632 6 6 0 -2.908491 0.700505 0.416585 7 1 0 0.745618 -2.320553 -0.515665 8 1 0 -3.751233 -1.240703 0.846069 9 1 0 -1.821035 -2.497526 -0.092253 10 6 0 0.641297 -1.271544 -0.807490 11 6 0 0.641506 1.270940 -0.808027 12 1 0 -1.820464 2.497626 -0.093063 13 1 0 -3.750931 1.241550 0.845710 14 16 0 1.645461 -0.000038 0.211075 15 1 0 0.745968 2.320088 -0.516715 16 1 0 0.994391 1.217218 -1.851488 17 1 0 0.994227 -1.218326 -1.850951 18 8 0 3.033798 -0.000009 -0.188325 19 8 0 1.380012 0.000359 1.635663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398748 0.000000 3 C 2.416647 1.398891 0.000000 4 C 2.797939 2.441178 1.419748 0.000000 5 C 2.429956 2.819155 2.441189 1.398884 0.000000 6 C 1.400494 2.429962 2.797954 2.416637 1.398745 7 H 4.104805 2.756809 2.179794 3.367479 4.547776 8 H 1.089304 2.157574 3.403509 3.886896 3.413643 9 H 2.161756 1.088149 2.161765 3.430022 3.907195 10 C 3.798383 2.566231 1.486257 2.412174 3.708500 11 C 4.241273 3.708531 2.412200 1.486257 2.566188 12 H 3.415972 3.907196 3.430028 2.161759 1.088149 13 H 2.159391 3.413649 3.886910 3.403499 2.157572 14 S 4.612183 3.759073 2.602514 2.602411 3.758886 15 H 4.832037 4.547827 3.367522 2.179801 2.756743 16 H 4.904546 4.228267 2.863465 2.177518 3.318445 17 H 4.543550 3.318464 2.177521 2.863471 4.228285 18 O 6.014058 5.059259 3.843758 3.843602 5.058981 19 O 4.513180 3.912129 3.154831 3.154698 3.911852 6 7 8 9 10 6 C 0.000000 7 H 4.832018 0.000000 8 H 2.159389 4.821003 0.000000 9 H 3.415974 2.607356 2.487110 0.000000 10 C 4.241265 1.093831 4.693563 2.842125 0.000000 11 C 3.798361 3.604877 5.323584 4.558264 2.542484 12 H 2.161756 5.475237 4.311026 4.995152 4.558214 13 H 1.089304 5.895836 2.482253 4.311028 5.323568 14 S 4.612101 2.592809 5.573758 4.283228 1.913778 15 H 4.104774 4.640641 5.895866 5.475315 3.604903 16 H 4.543527 3.789740 5.986580 4.982052 2.721863 17 H 4.904574 1.749200 5.458371 3.557396 1.102816 18 O 6.013937 3.275339 6.974664 5.460423 2.779249 19 O 4.513050 3.227585 5.337919 4.412689 2.851743 11 12 13 14 15 11 C 0.000000 12 H 2.842046 0.000000 13 H 4.693529 2.487112 0.000000 14 S 1.913604 4.282927 5.573630 0.000000 15 H 1.093840 2.607216 4.820949 2.592634 0.000000 16 H 1.102826 3.557374 5.458347 2.481888 1.749187 17 H 2.721865 4.982064 5.986610 2.481992 3.789748 18 O 2.778921 5.459955 6.974471 1.444645 3.274882 19 O 2.851559 4.412243 5.337712 1.449108 3.227366 16 17 18 19 16 H 0.000000 17 H 2.435544 0.000000 18 O 2.899471 2.899737 0.000000 19 O 3.713445 3.713557 2.462101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708487 0.7320712 0.6760953 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7748654223 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= 0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 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) = -0.656377402696E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9981 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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000738511 0.000860927 -0.003166170 2 6 0.001299978 -0.000790858 -0.002607410 3 6 0.003326994 -0.000509199 0.009193562 4 6 0.003322270 0.000516222 0.009190802 5 6 0.001294161 0.000791212 -0.002608419 6 6 -0.000741376 -0.000863152 -0.003165526 7 1 0.001536341 0.000984063 0.002798179 8 1 0.000024366 -0.000056041 -0.000243799 9 1 -0.000046210 -0.000064363 -0.000259918 10 6 0.014366155 0.009380538 0.020699395 11 6 0.014347869 -0.009353576 0.020688990 12 1 -0.000046948 0.000064421 -0.000260200 13 1 0.000024013 0.000055611 -0.000243770 14 16 -0.026590081 -0.000008390 -0.035936750 15 1 0.001534367 -0.000981253 0.002797040 16 1 -0.000157355 0.001356835 0.001067538 17 1 -0.000156941 -0.001355647 0.001068884 18 8 -0.008577553 -0.000014810 -0.002789174 19 8 -0.004021539 -0.000012539 -0.016223253 ------------------------------------------------------------------- Cartesian Forces: Max 0.035936750 RMS 0.008444335 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001738753 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 3.90832 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909137 -0.699453 0.414408 2 6 0 -1.823614 -1.410115 -0.111900 3 6 0 -0.717860 -0.710385 -0.601983 4 6 0 -0.717731 0.710070 -0.602250 5 6 0 -1.823304 1.410210 -0.112362 6 6 0 -2.908975 0.699967 0.414197 7 1 0 0.757673 -2.313089 -0.492122 8 1 0 -3.751182 -1.241102 0.843654 9 1 0 -1.821455 -2.498098 -0.094594 10 6 0 0.650664 -1.265878 -0.793350 11 6 0 0.650860 1.265293 -0.793895 12 1 0 -1.820891 2.498199 -0.095406 13 1 0 -3.750883 1.241945 0.843294 14 16 0 1.638926 -0.000040 0.201986 15 1 0 0.758007 2.312648 -0.493182 16 1 0 0.993604 1.229057 -1.842752 17 1 0 0.993445 -1.230155 -1.842204 18 8 0 3.029419 -0.000017 -0.190134 19 8 0 1.377655 0.000353 1.627206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400143 0.000000 3 C 2.415547 1.397318 0.000000 4 C 2.796892 2.441025 1.420455 0.000000 5 C 2.430473 2.820325 2.441037 1.397311 0.000000 6 C 1.399419 2.430480 2.796909 2.415537 1.400140 7 H 4.107447 2.760974 2.181268 3.365775 4.546276 8 H 1.089346 2.158047 3.401848 3.885812 3.414694 9 H 2.162698 1.088123 2.161316 3.430490 3.908349 10 C 3.801539 2.570453 1.489312 2.411098 3.707521 11 C 4.241910 3.707553 2.411126 1.489309 2.570404 12 H 3.416016 3.908350 3.430497 2.161310 1.088124 13 H 2.159052 3.414702 3.885827 3.401838 2.158044 14 S 4.606428 3.751802 2.589478 2.589380 3.751621 15 H 4.831606 4.546329 3.365821 2.181274 2.760903 16 H 4.903602 4.230579 2.868806 2.176433 3.310897 17 H 4.539172 3.310915 2.176435 2.868812 4.230598 18 O 6.010086 5.054347 3.836188 3.836039 5.054078 19 O 4.509678 3.906666 3.140958 3.140831 3.906397 6 7 8 9 10 6 C 0.000000 7 H 4.831587 0.000000 8 H 2.159049 4.823197 0.000000 9 H 3.416019 2.616135 2.486804 0.000000 10 C 4.241903 1.094916 4.696450 2.849211 0.000000 11 C 3.801514 3.592673 5.323679 4.556806 2.531171 12 H 2.162698 5.473105 4.311639 4.996298 4.556752 13 H 1.089346 5.894802 2.483048 4.311642 5.323664 14 S 4.606349 2.570718 5.568235 4.278141 1.889366 15 H 4.107412 4.625738 5.894833 5.473187 3.592697 16 H 4.539150 3.798245 5.985938 4.987214 2.728287 17 H 4.903631 1.746727 5.452103 3.547602 1.104024 18 O 6.009968 3.256122 6.970334 5.457153 2.761295 19 O 4.509551 3.198116 5.334804 4.409213 2.826827 11 12 13 14 15 11 C 0.000000 12 H 2.849122 0.000000 13 H 4.696411 2.486806 0.000000 14 S 1.889213 4.277848 5.568110 0.000000 15 H 1.094925 2.615984 4.823139 2.570565 0.000000 16 H 1.104032 3.547580 5.452080 2.471452 1.746715 17 H 2.728292 4.987225 5.985969 2.471547 3.798256 18 O 2.760993 5.456699 6.970147 1.444724 3.255698 19 O 2.826666 4.408779 5.334602 1.448970 3.197925 16 17 18 19 16 H 0.000000 17 H 2.459212 0.000000 18 O 2.895913 2.896164 0.000000 19 O 3.701057 3.701158 2.455820 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889138 0.7346588 0.6772764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1614639028 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= 0.000225 0.000000 0.000593 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 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) = -0.692470910425E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9980 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=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000586926 0.000607662 -0.003376949 2 6 0.001178843 -0.000804575 -0.002137903 3 6 0.003528896 -0.000473260 0.008943481 4 6 0.003523873 0.000480712 0.008940300 5 6 0.001172520 0.000805262 -0.002139047 6 6 -0.000589960 -0.000610209 -0.003376264 7 1 0.001248970 0.000758330 0.002619229 8 1 -0.000012793 -0.000037602 -0.000310491 9 1 -0.000049461 -0.000066586 -0.000277351 10 6 0.011312808 0.006136539 0.017936927 11 6 0.011295881 -0.006111134 0.017925249 12 1 -0.000050262 0.000066651 -0.000277622 13 1 -0.000013175 0.000037112 -0.000310417 14 16 -0.021105882 -0.000008070 -0.030439498 15 1 0.001247185 -0.000755673 0.002618107 16 1 -0.000062669 0.001374769 0.001053547 17 1 -0.000062085 -0.001373528 0.001055025 18 8 -0.007414739 -0.000014605 -0.003799611 19 8 -0.004561024 -0.000011796 -0.014646711 ------------------------------------------------------------------- Cartesian Forces: Max 0.030439498 RMS 0.007129658 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001712 at pt 33 Maximum DWI gradient std dev = 0.001979529 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24415 NET REACTION COORDINATE UP TO THIS POINT = 4.15247 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909602 -0.699012 0.411426 2 6 0 -1.822646 -1.410798 -0.113530 3 6 0 -0.714809 -0.710761 -0.594445 4 6 0 -0.714685 0.710453 -0.594715 5 6 0 -1.822342 1.410894 -0.113993 6 6 0 -2.909443 0.699524 0.411215 7 1 0 0.768835 -2.306655 -0.466345 8 1 0 -3.751525 -1.241390 0.840102 9 1 0 -1.821973 -2.498778 -0.097488 10 6 0 0.659124 -1.261953 -0.779087 11 6 0 0.659306 1.261389 -0.779643 12 1 0 -1.821417 2.498880 -0.098302 13 1 0 -3.751231 1.242228 0.839744 14 16 0 1.633007 -0.000043 0.193065 15 1 0 0.769151 2.306240 -0.467417 16 1 0 0.993345 1.243258 -1.832839 17 1 0 0.993192 -1.244344 -1.832276 18 8 0 3.025065 -0.000026 -0.192914 19 8 0 1.374572 0.000345 1.618353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401317 0.000000 3 C 2.414339 1.395935 0.000000 4 C 2.795813 2.441070 1.421214 0.000000 5 C 2.431030 2.821692 2.441083 1.395928 0.000000 6 C 1.398537 2.431038 2.795832 2.414327 1.401314 7 H 4.109245 2.764563 2.182770 3.364558 4.545164 8 H 1.089391 2.158400 3.400168 3.884687 3.415649 9 H 2.163582 1.088099 2.160968 3.431105 3.909707 10 C 3.803949 2.573772 1.491843 2.410752 3.707308 11 C 4.242514 3.707341 2.410781 1.491838 2.573716 12 H 3.416209 3.909708 3.431113 2.160961 1.088099 13 H 2.158752 3.415658 3.884704 3.400157 2.158396 14 S 4.601254 3.745100 2.576341 2.576249 3.744925 15 H 4.830852 4.545219 3.364605 2.182776 2.764487 16 H 4.903278 4.234365 2.875691 2.175822 3.303124 17 H 4.534687 3.303141 2.175823 2.875697 4.234385 18 O 6.006170 5.049444 3.827928 3.827787 5.049186 19 O 4.505543 3.900378 3.125326 3.125206 3.900118 6 7 8 9 10 6 C 0.000000 7 H 4.830833 0.000000 8 H 2.158749 4.824443 0.000000 9 H 3.416213 2.623976 2.486619 0.000000 10 C 4.242508 1.096014 4.698513 2.854847 0.000000 11 C 3.803919 3.583447 5.323806 4.556417 2.523342 12 H 2.163583 5.471565 4.312255 4.997659 4.556360 13 H 1.089390 5.893338 2.483619 4.312258 5.323792 14 S 4.601177 2.549917 5.563523 4.273755 1.867069 15 H 4.109207 4.612895 5.893369 5.471652 3.583468 16 H 4.534664 3.810458 5.985974 4.994026 2.738280 17 H 4.903309 1.744881 5.445545 3.536701 1.105043 18 O 6.006057 3.238190 6.966368 5.454048 2.744765 19 O 4.505420 3.167828 5.331458 4.405408 2.802317 11 12 13 14 15 11 C 0.000000 12 H 2.854749 0.000000 13 H 4.698469 2.486621 0.000000 14 S 1.866940 4.273471 5.563402 0.000000 15 H 1.096022 2.623814 4.824380 2.549789 0.000000 16 H 1.105050 3.536678 5.445521 2.461555 1.744870 17 H 2.738287 4.994038 5.986007 2.461636 3.810470 18 O 2.744492 5.453611 6.966187 1.444578 3.237802 19 O 2.802181 4.404989 5.331262 1.448529 3.167668 16 17 18 19 16 H 0.000000 17 H 2.487601 0.000000 18 O 2.891885 2.892117 0.000000 19 O 3.687939 3.688027 2.450473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063295 0.7373246 0.6783376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5381532013 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= 0.000207 0.000000 0.000632 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= 0.01 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) = -0.723019384411E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9979 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=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000497500 0.000409539 -0.003532415 2 6 0.001065424 -0.000769328 -0.001655177 3 6 0.003535747 -0.000422542 0.008528908 4 6 0.003530629 0.000430343 0.008525440 5 6 0.001058645 0.000770330 -0.001656506 6 6 -0.000500707 -0.000412402 -0.003531705 7 1 0.000938612 0.000536822 0.002396358 8 1 -0.000053809 -0.000020411 -0.000378212 9 1 -0.000049854 -0.000063875 -0.000284029 10 6 0.008353724 0.002994656 0.015057531 11 6 0.008338989 -0.002971893 0.015045543 12 1 -0.000050723 0.000063947 -0.000284297 13 1 -0.000054219 0.000019859 -0.000378098 14 16 -0.015517447 -0.000006816 -0.024772032 15 1 0.000937076 -0.000534398 0.002395293 16 1 -0.000025266 0.001393272 0.000994491 17 1 -0.000024596 -0.001392061 0.000996015 18 8 -0.006055710 -0.000014227 -0.004755226 19 8 -0.004929013 -0.000010815 -0.012711882 ------------------------------------------------------------------- Cartesian Forces: Max 0.024772032 RMS 0.005827109 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001355 at pt 33 Maximum DWI gradient std dev = 0.002351072 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 4.39650 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910114 -0.698659 0.407704 2 6 0 -1.821604 -1.411562 -0.114992 3 6 0 -0.711221 -0.711155 -0.585885 4 6 0 -0.711102 0.710855 -0.586159 5 6 0 -1.821306 1.411660 -0.115456 6 6 0 -2.909959 0.699167 0.407494 7 1 0 0.778441 -2.301627 -0.438243 8 1 0 -3.752469 -1.241543 0.835004 9 1 0 -1.822586 -2.499545 -0.100960 10 6 0 0.666378 -1.260286 -0.764859 11 6 0 0.666546 1.259744 -0.765426 12 1 0 -1.822042 2.499648 -0.101779 13 1 0 -3.752179 1.242373 0.834647 14 16 0 1.628009 -0.000045 0.184493 15 1 0 0.778741 2.301240 -0.439328 16 1 0 0.993194 1.260510 -1.821887 17 1 0 0.993050 -1.261581 -1.821306 18 8 0 3.020927 -0.000037 -0.196963 19 8 0 1.370664 0.000337 1.609291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402248 0.000000 3 C 2.412988 1.394726 0.000000 4 C 2.794664 2.441284 1.422010 0.000000 5 C 2.431593 2.823222 2.441298 1.394719 0.000000 6 C 1.397826 2.431602 2.794684 2.412976 1.402243 7 H 4.109815 2.767117 2.184146 3.363876 4.544378 8 H 1.089435 2.158620 3.398445 3.883487 3.416467 9 H 2.164405 1.088074 2.160700 3.431834 3.911232 10 C 3.805473 2.575900 1.493772 2.411385 3.708044 11 C 4.243121 3.708076 2.411414 1.493764 2.575840 12 H 3.416525 3.911233 3.431842 2.160693 1.088075 13 H 2.158462 3.416477 3.883505 3.398434 2.158616 14 S 4.597005 3.739238 2.563427 2.563342 3.739072 15 H 4.829545 4.544434 3.363925 2.184151 2.767036 16 H 4.903595 4.239876 2.884475 2.175723 3.294870 17 H 4.529907 3.294886 2.175723 2.884480 4.239899 18 O 6.002578 5.044722 3.819146 3.819015 5.044477 19 O 4.500830 3.893223 3.107936 3.107827 3.892976 6 7 8 9 10 6 C 0.000000 7 H 4.829527 0.000000 8 H 2.158459 4.824322 0.000000 9 H 3.416529 2.630262 2.486573 0.000000 10 C 4.243118 1.097100 4.699587 2.858578 0.000000 11 C 3.805440 3.578118 5.324050 4.557362 2.520029 12 H 2.164406 5.470645 4.312843 4.999193 4.557303 13 H 1.089435 5.891240 2.483916 4.312846 5.324037 14 S 4.596932 2.531174 5.560038 4.270316 1.847758 15 H 4.109774 4.602867 5.891272 5.470734 3.578136 16 H 4.529884 3.827454 5.986706 5.002822 2.752912 17 H 4.903627 1.743736 5.438412 3.524195 1.105801 18 O 6.002471 3.222464 6.963130 5.451273 2.730317 19 O 4.500712 3.137222 5.328065 4.401275 2.778809 11 12 13 14 15 11 C 0.000000 12 H 2.858472 0.000000 13 H 4.699539 2.486577 0.000000 14 S 1.847654 4.270043 5.559922 0.000000 15 H 1.097106 2.630090 4.824256 2.531071 0.000000 16 H 1.105807 3.524173 5.438389 2.453069 1.743726 17 H 2.752920 5.002836 5.986742 2.453136 3.827465 18 O 2.730074 5.450856 6.962957 1.444205 3.222114 19 O 2.778700 4.400874 5.327875 1.447853 3.137095 16 17 18 19 16 H 0.000000 17 H 2.522091 0.000000 18 O 2.888089 2.888298 0.000000 19 O 3.674711 3.674783 2.446614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225149 0.7400069 0.6792064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8900473398 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= 0.000160 0.000000 0.000660 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 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) = -0.748368527315E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9978 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=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000493423 0.000263995 -0.003619241 2 6 0.000942789 -0.000688260 -0.001176912 3 6 0.003350530 -0.000362473 0.007936297 4 6 0.003345588 0.000370458 0.007932779 5 6 0.000935698 0.000689529 -0.001178477 6 6 -0.000496758 -0.000267149 -0.003618555 7 1 0.000631259 0.000342497 0.002134969 8 1 -0.000097242 -0.000005917 -0.000441606 9 1 -0.000047370 -0.000056387 -0.000274682 10 6 0.005703195 0.000286914 0.012279822 11 6 0.005691350 -0.000267685 0.012268623 12 1 -0.000048305 0.000056465 -0.000274958 13 1 -0.000097675 0.000005309 -0.000441465 14 16 -0.010246573 -0.000004788 -0.019351542 15 1 0.000630021 -0.000340373 0.002134002 16 1 -0.000035484 0.001392137 0.000905732 17 1 -0.000034827 -0.001391050 0.000907199 18 8 -0.004595473 -0.000013625 -0.005573309 19 8 -0.005037300 -0.000009595 -0.010548676 ------------------------------------------------------------------- Cartesian Forces: Max 0.019351542 RMS 0.004648773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000901 at pt 33 Maximum DWI gradient std dev = 0.002843585 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24388 NET REACTION COORDINATE UP TO THIS POINT = 4.64038 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910796 -0.698382 0.403132 2 6 0 -1.820512 -1.412365 -0.116179 3 6 0 -0.707209 -0.711550 -0.576365 4 6 0 -0.707096 0.711260 -0.576642 5 6 0 -1.820224 1.412465 -0.116645 6 6 0 -2.910644 0.698886 0.402923 7 1 0 0.785755 -2.298292 -0.408220 8 1 0 -3.754273 -1.241546 0.827960 9 1 0 -1.823276 -2.500350 -0.104876 10 6 0 0.672137 -1.261204 -0.750918 11 6 0 0.672293 1.260684 -0.751499 12 1 0 -1.822746 2.500455 -0.105698 13 1 0 -3.753990 1.242367 0.827605 14 16 0 1.624274 -0.000047 0.176520 15 1 0 0.786038 2.297935 -0.409318 16 1 0 0.992652 1.281107 -1.810148 17 1 0 0.992517 -1.282165 -1.809546 18 8 0 3.017279 -0.000050 -0.202538 19 8 0 1.365988 0.000329 1.600373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402917 0.000000 3 C 2.411511 1.393685 0.000000 4 C 2.793446 2.441619 1.422810 0.000000 5 C 2.432116 2.824830 2.441635 1.393678 0.000000 6 C 1.397268 2.432126 2.793468 2.411499 1.402912 7 H 4.108831 2.768173 2.185169 3.363684 4.543771 8 H 1.089476 2.158705 3.396707 3.882221 3.417103 9 H 2.165147 1.088047 2.160489 3.432617 3.912834 10 C 3.806049 2.576634 1.495053 2.413145 3.709807 11 C 4.243776 3.709838 2.413173 1.495044 2.576570 12 H 3.416916 3.912835 3.432626 2.160481 1.088048 13 H 2.158161 3.417114 3.882241 3.396696 2.158702 14 S 4.594114 3.734550 2.551251 2.551175 3.734394 15 H 4.827481 4.543827 3.363732 2.185174 2.768089 16 H 4.904477 4.247142 2.895243 2.176099 3.285951 17 H 4.524665 3.285966 2.176099 2.895251 4.247170 18 O 5.999715 5.040468 3.810222 3.810103 5.040239 19 O 4.495827 3.885362 3.089192 3.089093 3.885128 6 7 8 9 10 6 C 0.000000 7 H 4.827463 0.000000 8 H 2.158157 4.822520 0.000000 9 H 3.416920 2.634367 2.486668 0.000000 10 C 4.243775 1.098136 4.699611 2.860060 0.000000 11 C 3.806014 3.577293 5.324502 4.559755 2.521888 12 H 2.165148 5.470262 4.313361 5.000805 4.559696 13 H 1.089476 5.888363 2.483913 4.313365 5.324491 14 S 4.594045 2.515346 5.558278 4.268056 1.832273 15 H 4.108790 4.596227 5.888396 5.470352 3.577308 16 H 4.524642 3.849715 5.988045 5.013664 2.772732 17 H 4.904513 1.743267 5.430478 3.509781 1.106244 18 O 5.999615 3.209973 6.961117 5.449038 2.718625 19 O 4.495715 3.107214 5.325030 4.396894 2.757076 11 12 13 14 15 11 C 0.000000 12 H 2.859949 0.000000 13 H 4.699562 2.486673 0.000000 14 S 1.832193 4.267798 5.558167 0.000000 15 H 1.098142 2.634189 4.822454 2.515266 0.000000 16 H 1.106248 3.509761 5.430456 2.446866 1.743259 17 H 2.772740 5.013682 5.988084 2.446917 3.849725 18 O 2.718413 5.448646 6.960954 1.443658 3.209661 19 O 2.756994 4.396514 5.324848 1.447090 3.107120 16 17 18 19 16 H 0.000000 17 H 2.563272 0.000000 18 O 2.885289 2.885474 0.000000 19 O 3.662162 3.662216 2.444842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368264 0.7425857 0.6797941 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1985118558 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= 0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= 0.01 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) = -0.769280497743E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9978 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=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000588719 0.000164590 -0.003630767 2 6 0.000794989 -0.000571641 -0.000731832 3 6 0.002999644 -0.000296751 0.007184878 4 6 0.002995164 0.000304671 0.007181628 5 6 0.000787853 0.000573083 -0.000733647 6 6 -0.000592084 -0.000167978 -0.003630214 7 1 0.000363468 0.000198098 0.001851271 8 1 -0.000139647 0.000004549 -0.000493285 9 1 -0.000042086 -0.000045261 -0.000245410 10 6 0.003581735 -0.001653097 0.009850867 11 6 0.003573078 0.001668446 0.009841406 12 1 -0.000043067 0.000045338 -0.000245703 13 1 -0.000140095 -0.000005197 -0.000493139 14 16 -0.005776971 -0.000002494 -0.014630937 15 1 0.000362552 -0.000196302 0.001850444 16 1 -0.000072865 0.001348727 0.000806101 17 1 -0.000072315 -0.001347832 0.000807422 18 8 -0.003189621 -0.000012768 -0.006158544 19 8 -0.004801014 -0.000008182 -0.008380541 ------------------------------------------------------------------- Cartesian Forces: Max 0.014630937 RMS 0.003694627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003450630 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24378 NET REACTION COORDINATE UP TO THIS POINT = 4.88416 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.911831 -0.698169 0.397683 2 6 0 -1.819451 -1.413141 -0.116977 3 6 0 -0.703011 -0.711921 -0.566158 4 6 0 -0.702904 0.711642 -0.566440 5 6 0 -1.819174 1.413242 -0.117446 6 6 0 -2.911685 0.698668 0.397474 7 1 0 0.790376 -2.296589 -0.377193 8 1 0 -3.757181 -1.241418 0.818754 9 1 0 -1.823992 -2.501121 -0.108865 10 6 0 0.676316 -1.264521 -0.737486 11 6 0 0.676460 1.264022 -0.738080 12 1 0 -1.823480 2.501226 -0.109693 13 1 0 -3.756906 1.242228 0.818401 14 16 0 1.622014 -0.000048 0.169357 15 1 0 0.790646 2.296261 -0.378305 16 1 0 0.991318 1.304556 -1.797932 17 1 0 0.991192 -1.305600 -1.797309 18 8 0 3.014382 -0.000064 -0.209723 19 8 0 1.360865 0.000320 1.592010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403337 0.000000 3 C 2.409993 1.392807 0.000000 4 C 2.792214 2.442007 1.423563 0.000000 5 C 2.432553 2.826383 2.442024 1.392801 0.000000 6 C 1.396836 2.432564 2.792237 2.409981 1.403332 7 H 4.106302 2.767560 2.185654 3.363800 4.543134 8 H 1.089513 2.158675 3.395041 3.880955 3.417538 9 H 2.165784 1.088019 2.160313 3.433374 3.914375 10 C 3.805807 2.576038 1.495748 2.415932 3.712457 11 C 4.244524 3.712485 2.415957 1.495737 2.575974 12 H 3.417319 3.914376 3.433384 2.160305 1.088020 13 H 2.157845 3.417550 3.880977 3.395031 2.158672 14 S 4.592957 3.731287 2.540371 2.540304 3.731142 15 H 4.824635 4.543188 3.363845 2.185658 2.767477 16 H 4.905732 4.255809 2.907611 2.176812 3.276387 17 H 4.518911 3.276400 2.176812 2.907622 4.255843 18 O 5.998024 5.036996 3.801683 3.801577 5.036785 19 O 4.491128 3.877231 3.069944 3.069858 3.877013 6 7 8 9 10 6 C 0.000000 7 H 4.824616 0.000000 8 H 2.157840 4.819123 0.000000 9 H 3.417324 2.636049 2.486875 0.000000 10 C 4.244525 1.099083 4.698756 2.859350 0.000000 11 C 3.805771 3.580665 5.325236 4.563384 2.528543 12 H 2.165785 5.470176 4.313769 5.002347 4.563327 13 H 1.089512 5.884764 2.483646 4.313773 5.325226 14 S 4.592893 2.502886 5.558638 4.267052 1.820880 15 H 4.106262 4.592849 5.884798 5.470265 3.580677 16 H 4.518887 3.876483 5.989765 5.026141 2.797129 17 H 4.905773 1.743306 5.421711 3.493619 1.106372 18 O 5.997931 3.201293 6.960804 5.447506 2.709970 19 O 4.491022 3.078800 5.322991 4.392436 2.737697 11 12 13 14 15 11 C 0.000000 12 H 2.859239 0.000000 13 H 4.698707 2.486880 0.000000 14 S 1.820820 4.266810 5.558533 0.000000 15 H 1.099088 2.635871 4.819058 2.502826 0.000000 16 H 1.106375 3.493603 5.421690 2.443357 1.743298 17 H 2.797138 5.026167 5.989809 2.443395 3.876492 18 O 2.709787 5.447142 6.960651 1.443049 3.201020 19 O 2.737639 4.392080 5.322817 1.446423 3.078739 16 17 18 19 16 H 0.000000 17 H 2.610156 0.000000 18 O 2.883960 2.884121 0.000000 19 O 3.650932 3.650969 2.445477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489386 0.7449045 0.6800283 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4493888423 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000016 0.000000 0.000655 Rot= 1.000000 0.000000 0.000111 0.000000 Ang= 0.01 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) = -0.786698965888E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9977 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=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000773366 0.000101242 -0.003574992 2 6 0.000615423 -0.000437788 -0.000351983 3 6 0.002540553 -0.000231008 0.006339196 4 6 0.002536781 0.000238583 0.006336509 5 6 0.000608554 0.000439261 -0.000354026 6 6 -0.000776642 -0.000104763 -0.003574692 7 1 0.000167014 0.000112646 0.001570230 8 1 -0.000176325 0.000010491 -0.000526716 9 1 -0.000034819 -0.000032849 -0.000197346 10 6 0.002098227 -0.002677275 0.007929554 11 6 0.002092510 0.002689101 0.007922308 12 1 -0.000035807 0.000032927 -0.000197661 13 1 -0.000176770 -0.000011155 -0.000526604 14 16 -0.002434627 -0.000000580 -0.010893265 15 1 0.000166396 -0.000111158 0.001569576 16 1 -0.000112251 0.001250956 0.000711400 17 1 -0.000111859 -0.001250267 0.000712521 18 8 -0.002004768 -0.000011681 -0.006446985 19 8 -0.004188225 -0.000006683 -0.006447025 ------------------------------------------------------------------- Cartesian Forces: Max 0.010893265 RMS 0.002989683 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004198117 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24384 NET REACTION COORDINATE UP TO THIS POINT = 5.12800 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.913442 -0.698004 0.391380 2 6 0 -1.818541 -1.413823 -0.117321 3 6 0 -0.698906 -0.712246 -0.555612 4 6 0 -0.698805 0.711980 -0.555899 5 6 0 -1.818275 1.413927 -0.117794 6 6 0 -2.913301 0.698497 0.391171 7 1 0 0.792564 -2.296035 -0.346117 8 1 0 -3.761356 -1.241209 0.807397 9 1 0 -1.824680 -2.501787 -0.112420 10 6 0 0.679133 -1.269520 -0.724575 11 6 0 0.679270 1.269039 -0.725180 12 1 0 -1.824188 2.501895 -0.113254 13 1 0 -3.761091 1.242005 0.807047 14 16 0 1.621195 -0.000048 0.163056 15 1 0 0.792824 2.295736 -0.347242 16 1 0 0.989081 1.329701 -1.785441 17 1 0 0.988962 -1.330733 -1.784798 18 8 0 3.012333 -0.000078 -0.218406 19 8 0 1.355860 0.000312 1.584467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403561 0.000000 3 C 2.408561 1.392082 0.000000 4 C 2.791059 2.442376 1.424226 0.000000 5 C 2.432879 2.827750 2.442393 1.392077 0.000000 6 C 1.396500 2.432891 2.791082 2.408551 1.403556 7 H 4.102692 2.765595 2.185579 3.363978 4.542293 8 H 1.089542 2.158571 3.393553 3.879787 3.417791 9 H 2.166299 1.087992 2.160149 3.434031 3.915723 10 C 3.805073 2.574482 1.496026 2.419402 3.715658 11 C 4.245414 3.715683 2.419423 1.496015 2.574421 12 H 3.417671 3.915724 3.434042 2.160142 1.087993 13 H 2.157526 3.417803 3.879808 3.393544 2.158569 14 S 4.593714 3.729498 2.531122 2.531063 3.729364 15 H 4.821249 4.542347 3.364019 2.185583 2.765514 16 H 4.907119 4.265242 2.920843 2.177685 3.266403 17 H 4.512743 3.266413 2.177686 2.920861 4.265283 18 O 5.997811 5.034504 3.793966 3.793873 5.034313 19 O 4.487543 3.869455 3.051187 3.051112 3.869255 6 7 8 9 10 6 C 0.000000 7 H 4.821229 0.000000 8 H 2.157522 4.814711 0.000000 9 H 3.417677 2.635700 2.487134 0.000000 10 C 4.245417 1.099923 4.697413 2.856974 0.000000 11 C 3.805039 3.586959 5.326284 4.567753 2.538558 12 H 2.166300 5.470077 4.314052 5.003682 4.567702 13 H 1.089542 5.880755 2.483214 4.314056 5.326275 14 S 4.593654 2.493480 5.561251 4.267158 1.812989 15 H 4.102656 4.591771 5.880793 5.470164 3.586970 16 H 4.512721 3.905923 5.991581 5.039499 2.824438 17 H 4.907165 1.743612 5.412301 3.476319 1.106260 18 O 5.997727 3.196107 6.962438 5.446693 2.703980 19 O 4.487443 3.052486 5.322698 4.388138 2.720682 11 12 13 14 15 11 C 0.000000 12 H 2.856867 0.000000 13 H 4.697366 2.487140 0.000000 14 S 1.812944 4.266934 5.561152 0.000000 15 H 1.099926 2.635527 4.814651 2.493436 0.000000 16 H 1.106262 3.476310 5.412284 2.442220 1.743605 17 H 2.824449 5.039534 5.991630 2.442248 3.905933 18 O 2.703823 5.446362 6.962297 1.442490 3.195869 19 O 2.720645 4.387810 5.322534 1.445964 3.052454 16 17 18 19 16 H 0.000000 17 H 2.660433 0.000000 18 O 2.884000 2.884138 0.000000 19 O 3.641165 3.641187 2.448316 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591285 0.7468305 0.6798809 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6407574679 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 0.000120 0.000000 Ang= 0.01 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) = -0.801419988450E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9977 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=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001011000 0.000062778 -0.003472931 2 6 0.000411291 -0.000306537 -0.000057376 3 6 0.002043616 -0.000172803 0.005486017 4 6 0.002040634 0.000179810 0.005484033 5 6 0.000404985 0.000307922 -0.000059560 6 6 -0.001014059 -0.000066319 -0.003472994 7 1 0.000048892 0.000075737 0.001312790 8 1 -0.000203790 0.000012630 -0.000540112 9 1 -0.000027434 -0.000021638 -0.000138069 10 6 0.001181496 -0.002923738 0.006500941 11 6 0.001178062 0.002932833 0.006495881 12 1 -0.000028384 0.000021710 -0.000138403 13 1 -0.000204220 -0.000013281 -0.000540060 14 16 -0.000214446 0.000000534 -0.008115381 15 1 0.000048514 -0.000074513 0.001312321 16 1 -0.000137034 0.001106698 0.000628389 17 1 -0.000136797 -0.001106170 0.000629292 18 8 -0.001130843 -0.000010437 -0.006445628 19 8 -0.003249484 -0.000005216 -0.004869151 ------------------------------------------------------------------- Cartesian Forces: Max 0.008115381 RMS 0.002478401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005019506 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24399 NET REACTION COORDINATE UP TO THIS POINT = 5.37199 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.915844 -0.697871 0.384230 2 6 0 -1.817910 -1.414369 -0.117205 3 6 0 -0.695120 -0.712517 -0.544973 4 6 0 -0.695024 0.712266 -0.545263 5 6 0 -1.817656 1.414476 -0.117682 6 6 0 -2.915710 0.698357 0.384021 7 1 0 0.793030 -2.295991 -0.315614 8 1 0 -3.766885 -1.240978 0.794005 9 1 0 -1.825322 -2.502312 -0.115081 10 6 0 0.680960 -1.275325 -0.712022 11 6 0 0.681091 1.274861 -0.712636 12 1 0 -1.824853 2.502421 -0.115924 13 1 0 -3.766630 1.241758 0.793655 14 16 0 1.621612 -0.000047 0.157541 15 1 0 0.793283 2.295719 -0.316750 16 1 0 0.986074 1.355254 -1.772724 17 1 0 0.985959 -1.356275 -1.772062 18 8 0 3.011058 -0.000094 -0.228396 19 8 0 1.351660 0.000305 1.577827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403662 0.000000 3 C 2.407333 1.391488 0.000000 4 C 2.790069 2.442679 1.424783 0.000000 5 C 2.433093 2.828845 2.442696 1.391483 0.000000 6 C 1.396228 2.433106 2.790093 2.407323 1.403657 7 H 4.098722 2.762902 2.185082 3.364024 4.541192 8 H 1.089564 2.158442 3.392326 3.878805 3.417909 9 H 2.166693 1.087970 2.159983 3.434550 3.916796 10 C 3.804237 2.572448 1.496079 2.423151 3.719052 11 C 4.246496 3.719072 2.423167 1.496068 2.572391 12 H 3.417936 3.916796 3.434561 2.159977 1.087971 13 H 2.157226 3.417921 3.878826 3.392318 2.158440 14 S 4.596396 3.729088 2.523566 2.523515 3.728966 15 H 4.817736 4.541244 3.364062 2.185086 2.762828 16 H 4.908435 4.274795 2.934188 2.178574 3.256312 17 H 4.506346 3.256317 2.178576 2.934212 4.274844 18 O 5.999198 5.033037 3.787284 3.787203 5.032866 19 O 4.485946 3.862720 3.033760 3.033696 3.862537 6 7 8 9 10 6 C 0.000000 7 H 4.817713 0.000000 8 H 2.157222 4.810107 0.000000 9 H 3.417942 2.634112 2.487381 0.000000 10 C 4.246500 1.100663 4.696021 2.853643 0.000000 11 C 3.804206 3.594600 5.327654 4.572331 2.550187 12 H 2.166694 5.469730 4.314220 5.004733 4.572285 13 H 1.089564 5.876788 2.482736 4.314224 5.327647 14 S 4.596341 2.486319 5.566048 4.268138 1.807568 15 H 4.098691 4.591711 5.876830 5.469813 3.594609 16 H 4.506326 3.935991 5.993257 5.052973 2.852740 17 H 4.908485 1.743998 5.402547 3.458653 1.106011 18 O 5.999121 3.193493 6.966032 5.446512 2.699901 19 O 4.485854 3.028228 5.324909 4.384317 2.705639 11 12 13 14 15 11 C 0.000000 12 H 2.853545 0.000000 13 H 4.695979 2.487389 0.000000 14 S 1.807534 4.267932 5.565956 0.000000 15 H 1.100665 2.633950 4.810055 2.486287 0.000000 16 H 1.106013 3.458654 5.402533 2.442677 1.743991 17 H 2.852754 5.053018 5.993310 2.442698 3.936003 18 O 2.699767 5.446215 6.965905 1.442049 3.193288 19 O 2.705619 4.384017 5.324755 1.445713 3.028222 16 17 18 19 16 H 0.000000 17 H 2.711529 0.000000 18 O 2.884870 2.884988 0.000000 19 O 3.632592 3.632602 2.452762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680499 0.7482800 0.6793556 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7798104977 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= 0.01 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) = -0.813975019626E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9976 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=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001255055 0.000039835 -0.003346892 2 6 0.000198460 -0.000191873 0.000149392 3 6 0.001565145 -0.000127161 0.004696586 4 6 0.001562908 0.000133459 0.004695282 5 6 0.000192901 0.000193090 0.000147169 6 6 -0.001257816 -0.000043281 -0.003347353 7 1 -0.000008331 0.000067497 0.001087214 8 1 -0.000221142 0.000012416 -0.000536857 9 1 -0.000022163 -0.000012876 -0.000078342 10 6 0.000656249 -0.002687995 0.005437286 11 6 0.000654371 0.002695157 0.005434081 12 1 -0.000023033 0.000012940 -0.000078683 13 1 -0.000221546 -0.000013028 -0.000536885 14 16 0.001125692 0.000000884 -0.006079362 15 1 -0.000008541 -0.000066497 0.001086928 16 1 -0.000144770 0.000937565 0.000555783 17 1 -0.000144654 -0.000937128 0.000556475 18 8 -0.000556287 -0.000009130 -0.006220009 19 8 -0.002092388 -0.000003876 -0.003621812 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220009 RMS 0.002091886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005773140 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 5.61605 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.919212 -0.697758 0.376209 2 6 0 -1.817680 -1.414761 -0.116669 3 6 0 -0.691810 -0.712739 -0.534365 4 6 0 -0.691720 0.712502 -0.534657 5 6 0 -1.817439 1.414870 -0.117152 6 6 0 -2.919083 0.698236 0.375998 7 1 0 0.792504 -2.295943 -0.286088 8 1 0 -3.773802 -1.240772 0.778696 9 1 0 -1.825960 -2.502685 -0.116564 10 6 0 0.682112 -1.281220 -0.699671 11 6 0 0.682239 1.280773 -0.700290 12 1 0 -1.825515 2.502796 -0.117418 13 1 0 -3.773558 1.241535 0.778344 14 16 0 1.623030 -0.000046 0.152720 15 1 0 0.792752 2.295697 -0.287231 16 1 0 0.982503 1.380105 -1.759807 17 1 0 0.982390 -1.381116 -1.759129 18 8 0 3.010396 -0.000109 -0.239498 19 8 0 1.348991 0.000299 1.572123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403707 0.000000 3 C 2.406384 1.391002 0.000000 4 C 2.789306 2.442897 1.425241 0.000000 5 C 2.433209 2.829631 2.442914 1.390998 0.000000 6 C 1.395994 2.433221 2.789329 2.406376 1.403703 7 H 4.095078 2.760116 2.184345 3.363844 4.539876 8 H 1.089579 2.158324 3.391404 3.878067 3.417943 9 H 2.166976 1.087955 2.159805 3.434927 3.917564 10 C 3.803614 2.570347 1.496048 2.426844 3.722363 11 C 4.247810 3.722380 2.426857 1.496038 2.570297 12 H 3.418097 3.917565 3.434938 2.159799 1.087956 13 H 2.156960 3.417955 3.878087 3.391397 2.158323 14 S 4.600946 3.729942 2.517638 2.517593 3.729832 15 H 4.814520 4.539928 3.363880 2.184350 2.760051 16 H 4.909527 4.283947 2.947038 2.179383 3.246413 17 H 4.499905 3.246413 2.179386 2.947068 4.284002 18 O 6.002171 5.032558 3.781682 3.781613 5.032408 19 O 4.487210 3.857748 3.018375 3.018320 3.857582 6 7 8 9 10 6 C 0.000000 7 H 4.814493 0.000000 8 H 2.156956 4.806069 0.000000 9 H 3.418103 2.632077 2.487570 0.000000 10 C 4.247813 1.101317 4.694930 2.849984 0.000000 11 C 3.803587 3.602307 5.329342 4.576718 2.561993 12 H 2.166977 5.469037 4.314295 5.005481 4.576679 13 H 1.089579 5.873303 2.482307 4.314299 5.329335 14 S 4.600896 2.480619 5.572884 4.269806 1.803692 15 H 4.095055 4.591641 5.873349 5.469117 3.602317 16 H 4.499887 3.965007 5.994616 5.065942 2.880413 17 H 4.909579 1.744367 5.392737 3.441332 1.105711 18 O 6.002104 3.192503 6.971464 5.446865 2.697020 19 O 4.487125 3.005887 5.330365 4.381428 2.692224 11 12 13 14 15 11 C 0.000000 12 H 2.849897 0.000000 13 H 4.694894 2.487577 0.000000 14 S 1.803666 4.269620 5.572799 0.000000 15 H 1.101319 2.631929 4.806027 2.480596 0.000000 16 H 1.105713 3.441343 5.392729 2.443943 1.744361 17 H 2.880431 5.065996 5.994673 2.443960 3.965022 18 O 2.696906 5.446602 6.971350 1.441742 3.192327 19 O 2.692217 4.381156 5.330222 1.445615 3.005903 16 17 18 19 16 H 0.000000 17 H 2.761221 0.000000 18 O 2.885946 2.886047 0.000000 19 O 3.624906 3.624907 2.458096 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763063 0.7491987 0.6784640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8745184646 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= 0.02 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) = -0.824734711060E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9976 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=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001466054 0.000025831 -0.003212070 2 6 -0.000006624 -0.000100677 0.000276526 3 6 0.001138746 -0.000094102 0.004011694 4 6 0.001137130 0.000099626 0.004010926 5 6 -0.000011364 0.000101700 0.000274359 6 6 -0.001468487 -0.000029075 -0.003212897 7 1 -0.000029474 0.000069907 0.000893453 8 1 -0.000229310 0.000011272 -0.000522675 9 1 -0.000020549 -0.000006549 -0.000027621 10 6 0.000354457 -0.002243218 0.004610112 11 6 0.000353538 0.002249029 0.004608353 12 1 -0.000021315 0.000006608 -0.000027953 13 1 -0.000229677 -0.000011837 -0.000522782 14 16 0.001868084 0.000000750 -0.004555250 15 1 -0.000029583 -0.000069103 0.000893337 16 1 -0.000141052 0.000766272 0.000489496 17 1 -0.000141015 -0.000765871 0.000489994 18 8 -0.000215942 -0.000007846 -0.005855488 19 8 -0.000841508 -0.000002718 -0.002621515 ------------------------------------------------------------------- Cartesian Forces: Max 0.005855488 RMS 0.001791059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006348368 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.86009 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.923631 -0.697657 0.367309 2 6 0 -1.817957 -1.415002 -0.115794 3 6 0 -0.689087 -0.712917 -0.523853 4 6 0 -0.689001 0.712694 -0.524147 5 6 0 -1.817729 1.415114 -0.116283 6 6 0 -2.923509 0.698126 0.367096 7 1 0 0.791499 -2.295609 -0.257958 8 1 0 -3.782070 -1.240618 0.761619 9 1 0 -1.826698 -2.502917 -0.116817 10 6 0 0.682774 -1.286724 -0.687490 11 6 0 0.682900 1.286291 -0.688113 12 1 0 -1.826277 2.503030 -0.117681 13 1 0 -3.781839 1.241363 0.761262 14 16 0 1.625238 -0.000046 0.148561 15 1 0 0.791745 2.295387 -0.259104 16 1 0 0.978535 1.403353 -1.746815 17 1 0 0.978423 -1.404351 -1.746125 18 8 0 3.010171 -0.000125 -0.251498 19 8 0 1.348553 0.000295 1.567442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403741 0.000000 3 C 2.405741 1.390605 0.000000 4 C 2.788792 2.443028 1.425611 0.000000 5 C 2.433245 2.830116 2.443043 1.390602 0.000000 6 C 1.395783 2.433256 2.788812 2.405734 1.403737 7 H 4.092262 2.757706 2.183518 3.363425 4.538459 8 H 1.089589 2.158241 3.390789 3.877590 3.417932 9 H 2.167165 1.087950 2.159615 3.435175 3.918041 10 C 3.803388 2.568452 1.496006 2.430251 3.725415 11 C 4.249357 3.725429 2.430260 1.495998 2.568410 12 H 3.418157 3.918041 3.435185 2.159610 1.087951 13 H 2.156738 3.417943 3.877608 3.390784 2.158240 14 S 4.607247 3.731967 2.513251 2.513212 3.731868 15 H 4.811936 4.538510 3.363458 2.183523 2.757650 16 H 4.910262 4.292286 2.958918 2.180046 3.236953 17 H 4.493557 3.236949 2.180050 2.958955 4.292346 18 O 6.006620 5.033003 3.777137 3.777078 5.032872 19 O 4.492106 3.855274 3.005689 3.005642 3.855124 6 7 8 9 10 6 C 0.000000 7 H 4.811905 0.000000 8 H 2.156734 4.803133 0.000000 9 H 3.418163 2.630181 2.487676 0.000000 10 C 4.249360 1.101893 4.694345 2.846444 0.000000 11 C 3.803366 3.609271 5.331318 4.580672 2.573016 12 H 2.167166 5.468032 4.314301 5.005947 4.580639 13 H 1.089589 5.870639 2.481981 4.314305 5.331311 14 S 4.607201 2.475882 5.581563 4.272078 1.800767 15 H 4.092247 4.590997 5.870690 5.468108 3.609281 16 H 4.493542 3.991741 5.995514 5.077910 2.906227 17 H 4.910315 1.744683 5.383111 3.424937 1.105419 18 O 6.006561 3.192459 6.978522 5.447697 2.694848 19 O 4.492028 2.985560 5.339711 4.380070 2.680373 11 12 13 14 15 11 C 0.000000 12 H 2.846369 0.000000 13 H 4.694315 2.487683 0.000000 14 S 1.800746 4.271912 5.581485 0.000000 15 H 1.101894 2.630049 4.803102 2.475866 0.000000 16 H 1.105421 3.424959 5.383108 2.445446 1.744678 17 H 2.906249 5.077972 5.995572 2.445461 3.991759 18 O 2.694752 5.447469 6.978422 1.441557 3.192310 19 O 2.680375 4.379825 5.339578 1.445606 2.985591 16 17 18 19 16 H 0.000000 17 H 2.807704 0.000000 18 O 2.886740 2.886825 0.000000 19 O 3.617981 3.617976 2.463639 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842303 0.7495488 0.6772207 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9296044221 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000306 0.000000 0.000527 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= 0.02 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) = -0.834026780216E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9976 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=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001620100 0.000016491 -0.003076229 2 6 -0.000191313 -0.000034573 0.000336474 3 6 0.000779887 -0.000070477 0.003445968 4 6 0.000778733 0.000075223 0.003445566 5 6 -0.000195263 0.000035408 0.000334426 6 6 -0.001622209 -0.000019466 -0.003077328 7 1 -0.000033857 0.000071699 0.000730163 8 1 -0.000229961 0.000010141 -0.000502744 9 1 -0.000022845 -0.000002110 0.000008685 10 6 0.000164865 -0.001765665 0.003941879 11 6 0.000164487 0.001770485 0.003941195 12 1 -0.000023497 0.000002163 0.000008373 13 1 -0.000230288 -0.000010641 -0.000502914 14 16 0.002234943 0.000000433 -0.003382839 15 1 -0.000033912 -0.000071070 0.000730186 16 1 -0.000132125 0.000609528 0.000426956 17 1 -0.000132134 -0.000609133 0.000427281 18 8 -0.000039393 -0.000006653 -0.005431730 19 8 0.000383983 -0.000001783 -0.001803369 ------------------------------------------------------------------- Cartesian Forces: Max 0.005431730 RMS 0.001561711 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006618798 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24399 NET REACTION COORDINATE UP TO THIS POINT = 6.10409 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.929063 -0.697564 0.357608 2 6 0 -1.818812 -1.415112 -0.114701 3 6 0 -0.687018 -0.713056 -0.513511 4 6 0 -0.686934 0.712847 -0.513806 5 6 0 -1.818595 1.415226 -0.115196 6 6 0 -2.928947 0.698023 0.357391 7 1 0 0.790302 -2.294918 -0.231702 8 1 0 -3.791532 -1.240523 0.743038 9 1 0 -1.827671 -2.503030 -0.116020 10 6 0 0.683024 -1.291557 -0.675575 11 6 0 0.683149 1.291139 -0.676198 12 1 0 -1.827273 2.503145 -0.116896 13 1 0 -3.791312 1.241251 0.742674 14 16 0 1.628043 -0.000045 0.145075 15 1 0 0.790546 2.294717 -0.232846 16 1 0 0.974284 1.424302 -1.733984 17 1 0 0.974172 -1.425287 -1.733284 18 8 0 3.010209 -0.000139 -0.264143 19 8 0 1.350879 0.000291 1.563899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403783 0.000000 3 C 2.405380 1.390284 0.000000 4 C 2.788505 2.443080 1.425903 0.000000 5 C 2.433221 2.830338 2.443093 1.390281 0.000000 6 C 1.395587 2.433231 2.788523 2.405374 1.403780 7 H 4.090538 2.755943 2.182699 3.362805 4.537079 8 H 1.089594 2.158199 3.390449 3.877349 3.417901 9 H 2.167278 1.087955 2.159420 3.435313 3.918266 10 C 3.803612 2.566910 1.495975 2.433226 3.728109 11 C 4.251090 3.728120 2.433232 1.495968 2.566874 12 H 3.418133 3.918267 3.435322 2.159416 1.087955 13 H 2.156561 3.417911 3.877365 3.390445 2.158199 14 S 4.615075 3.735064 2.510304 2.510271 3.734976 15 H 4.810184 4.537129 3.362836 2.182705 2.755896 16 H 4.910518 4.299504 2.969475 2.180516 3.228116 17 H 4.487388 3.228107 2.180521 2.969515 4.299566 18 O 6.012314 5.034274 3.773582 3.773533 5.034163 19 O 4.501116 3.855905 2.996251 2.996210 3.855771 6 7 8 9 10 6 C 0.000000 7 H 4.810150 0.000000 8 H 2.156557 4.801569 0.000000 9 H 3.418138 2.628777 2.487701 0.000000 10 C 4.251092 1.102391 4.694328 2.843300 0.000000 11 C 3.803594 3.615088 5.333508 4.584073 2.582695 12 H 2.167279 5.466835 4.314261 5.006175 4.584046 13 H 1.089593 5.868994 2.481774 4.314265 5.333501 14 S 4.615034 2.471885 5.591792 4.274934 1.798480 15 H 4.090530 4.589635 5.869047 5.466908 3.615098 16 H 4.487376 4.015383 5.995827 5.088486 2.929327 17 H 4.910571 1.744939 5.373848 3.409896 1.105169 18 O 6.012263 3.192969 6.986891 5.448989 2.693107 19 O 4.501045 2.967561 5.353300 4.380858 2.670233 11 12 13 14 15 11 C 0.000000 12 H 2.843237 0.000000 13 H 4.694304 2.487707 0.000000 14 S 1.798463 4.274787 5.591722 0.000000 15 H 1.102391 2.628662 4.801548 2.471874 0.000000 16 H 1.105171 3.409927 5.373849 2.446841 1.744935 17 H 2.929350 5.088554 5.995885 2.446854 4.015403 18 O 2.693027 5.448793 6.986804 1.441472 3.192843 19 O 2.670240 4.380639 5.353179 1.445642 2.967601 16 17 18 19 16 H 0.000000 17 H 2.849590 0.000000 18 O 2.886946 2.887017 0.000000 19 O 3.611878 3.611868 2.468828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918865 0.7493216 0.6756563 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9475409904 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= 0.02 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) = -0.842177375346E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9976 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=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001710542 0.000009517 -0.002942879 2 6 -0.000347507 0.000008572 0.000343691 3 6 0.000492091 -0.000052935 0.002995901 4 6 0.000491268 0.000056945 0.002995722 5 6 -0.000350753 -0.000007904 0.000341787 6 6 -0.001712349 -0.000012173 -0.002944131 7 1 -0.000032363 0.000068694 0.000596948 8 1 -0.000225062 0.000009362 -0.000480417 9 1 -0.000028080 0.000000952 0.000029780 10 6 0.000031319 -0.001342188 0.003400755 11 6 0.000031218 0.001346236 0.003400826 12 1 -0.000028621 -0.000000902 0.000029493 13 1 -0.000225344 -0.000009805 -0.000480630 14 16 0.002377418 0.000000134 -0.002470099 15 1 -0.000032395 -0.000068217 0.000597076 16 1 -0.000121866 0.000476846 0.000368620 17 1 -0.000121897 -0.000476450 0.000368802 18 8 0.000029717 -0.000005595 -0.005012034 19 8 0.001483749 -0.000001089 -0.001139211 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012034 RMS 0.001397195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006470823 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24396 NET REACTION COORDINATE UP TO THIS POINT = 6.34804 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.935332 -0.697480 0.347281 2 6 0 -1.820253 -1.415123 -0.113535 3 6 0 -0.685613 -0.713158 -0.503425 4 6 0 -0.685532 0.712963 -0.503720 5 6 0 -1.820047 1.415239 -0.114037 6 6 0 -2.935222 0.697930 0.347059 7 1 0 0.789037 -2.293928 -0.207698 8 1 0 -3.801890 -1.240480 0.723370 9 1 0 -1.828994 -2.503053 -0.114526 10 6 0 0.682896 -1.295603 -0.664065 11 6 0 0.683021 1.295198 -0.664687 12 1 0 -1.828617 2.503171 -0.115413 13 1 0 -3.801682 1.241191 0.722996 14 16 0 1.631257 -0.000045 0.142275 15 1 0 0.789280 2.293746 -0.208835 16 1 0 0.969844 1.442555 -1.721572 17 1 0 0.969731 -1.443524 -1.720866 18 8 0 3.010351 -0.000153 -0.277149 19 8 0 1.356173 0.000289 1.561552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403839 0.000000 3 C 2.405240 1.390027 0.000000 4 C 2.788396 2.443068 1.426121 0.000000 5 C 2.433158 2.830362 2.443080 1.390025 0.000000 6 C 1.395410 2.433166 2.788411 2.405235 1.403837 7 H 4.089935 2.754915 2.181944 3.362049 4.535858 8 H 1.089594 2.158193 3.390321 3.877289 3.417864 9 H 2.167336 1.087966 2.159232 3.435365 3.918302 10 C 3.804227 2.565759 1.495949 2.435701 3.730404 11 C 4.252919 3.730413 2.435705 1.495943 2.565730 12 H 3.418050 3.918303 3.435372 2.159229 1.087966 13 H 2.156425 3.417872 3.877303 3.390317 2.158193 14 S 4.624087 3.739091 2.508655 2.508626 3.739014 15 H 4.809307 4.535907 3.362078 2.181950 2.754877 16 H 4.910224 4.305432 2.978510 2.180766 3.220001 17 H 4.481443 3.219989 2.180770 2.978552 4.305495 18 O 6.018914 5.036233 3.770906 3.770865 5.036138 19 O 4.514239 3.859921 2.990323 2.990287 3.859800 6 7 8 9 10 6 C 0.000000 7 H 4.809269 0.000000 8 H 2.156422 4.801380 0.000000 9 H 3.418054 2.628021 2.487665 0.000000 10 C 4.252919 1.102810 4.694818 2.840690 0.000000 11 C 3.804214 3.619655 5.335803 4.586895 2.590801 12 H 2.167336 5.465600 4.314195 5.006223 4.586872 13 H 1.089594 5.868386 2.481671 4.314198 5.335794 14 S 4.624050 2.468545 5.603163 4.278356 1.796675 15 H 4.089935 4.587674 5.868441 5.465668 3.619665 16 H 4.481433 4.035568 5.995487 5.097441 2.949265 17 H 4.910275 1.745141 5.365061 3.396438 1.104982 18 O 6.018870 3.193817 6.996148 5.450707 2.691643 19 O 4.514174 2.952172 5.371003 4.384204 2.661956 11 12 13 14 15 11 C 0.000000 12 H 2.840638 0.000000 13 H 4.694800 2.487671 0.000000 14 S 1.796662 4.278227 5.603101 0.000000 15 H 1.102810 2.627922 4.801366 2.468538 0.000000 16 H 1.104983 3.396475 5.365065 2.447956 1.745137 17 H 2.949290 5.097512 5.995543 2.447968 4.035590 18 O 2.691577 5.450542 6.996072 1.441464 3.193712 19 O 2.661966 4.384007 5.370892 1.445690 2.952216 16 17 18 19 16 H 0.000000 17 H 2.886079 0.000000 18 O 2.886422 2.886481 0.000000 19 O 3.606700 3.606689 2.473283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991883 0.7485570 0.6738266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9313209366 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000378 0.000000 0.000410 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= 0.02 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) = -0.849494968973E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9975 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=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001744525 0.000004001 -0.002814154 2 6 -0.000471384 0.000033509 0.000314144 3 6 0.000271324 -0.000039272 0.002646526 4 6 0.000270728 0.000042627 0.002646465 5 6 -0.000474037 -0.000032983 0.000312396 6 6 -0.001746060 -0.000006331 -0.002815456 7 1 -0.000029779 0.000061740 0.000492903 8 1 -0.000216706 0.000008856 -0.000457438 9 1 -0.000034663 0.000002939 0.000038330 10 6 -0.000068252 -0.001002569 0.002974986 11 6 -0.000068226 0.001006004 0.002975548 12 1 -0.000035109 -0.000002892 0.000038068 13 1 -0.000216943 -0.000009246 -0.000457671 14 16 0.002393603 -0.000000068 -0.001764534 15 1 -0.000029804 -0.000061385 0.000493099 16 1 -0.000112006 0.000371581 0.000317105 17 1 -0.000112045 -0.000371194 0.000317178 18 8 0.000032568 -0.000004694 -0.004637813 19 8 0.002391317 -0.000000623 -0.000619681 ------------------------------------------------------------------- Cartesian Forces: Max 0.004637813 RMS 0.001287214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005932637 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.59202 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.942184 -0.697405 0.336564 2 6 0 -1.822226 -1.415069 -0.112434 3 6 0 -0.684822 -0.713226 -0.493675 4 6 0 -0.684743 0.713042 -0.493970 5 6 0 -1.822030 1.415187 -0.112942 6 6 0 -2.942079 0.697847 0.336337 7 1 0 0.787745 -2.292740 -0.186033 8 1 0 -3.812777 -1.240474 0.703104 9 1 0 -1.830723 -2.503015 -0.112727 10 6 0 0.682430 -1.298878 -0.653048 11 6 0 0.682555 1.298485 -0.653667 12 1 0 -1.830365 2.503135 -0.113626 13 1 0 -3.812580 1.241170 0.702719 14 16 0 1.634710 -0.000045 0.140132 15 1 0 0.787988 2.292574 -0.187161 16 1 0 0.965309 1.458093 -1.709745 17 1 0 0.965194 -1.459045 -1.709037 18 8 0 3.010466 -0.000166 -0.290270 19 8 0 1.364249 0.000288 1.560339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403904 0.000000 3 C 2.405251 1.389826 0.000000 4 C 2.788403 2.443010 1.426269 0.000000 5 C 2.433074 2.830256 2.443019 1.389824 0.000000 6 C 1.395253 2.433081 2.788415 2.405246 1.403902 7 H 4.090303 2.754574 2.181276 3.361217 4.534864 8 H 1.089591 2.158212 3.390335 3.877346 3.417827 9 H 2.167357 1.087980 2.159064 3.435352 3.918212 10 C 3.805119 2.564969 1.495916 2.437681 3.732316 11 C 4.254747 3.732324 2.437684 1.495911 2.564946 12 H 3.417934 3.918213 3.435358 2.159061 1.087980 13 H 2.156324 3.417834 3.877357 3.390332 2.158212 14 S 4.633881 3.743860 2.508100 2.508075 3.743792 15 H 4.809205 4.534911 3.361243 2.181281 2.754544 16 H 4.909384 4.310083 2.986032 2.180798 3.212612 17 H 4.475732 3.212598 2.180803 2.986075 4.310144 18 O 6.026036 5.038699 3.768950 3.768916 5.038619 19 O 4.530978 3.867173 2.987769 2.987737 3.867064 6 7 8 9 10 6 C 0.000000 7 H 4.809166 0.000000 8 H 2.156322 4.802357 0.000000 9 H 3.417937 2.627920 2.487595 0.000000 10 C 4.254746 1.103158 4.695684 2.838632 0.000000 11 C 3.805109 3.623072 5.338085 4.589182 2.597363 12 H 2.167357 5.464446 4.314118 5.006151 4.589163 13 H 1.089590 5.868680 2.481644 4.314120 5.338077 14 S 4.633849 2.465803 5.615222 4.282292 1.795254 15 H 4.090307 4.585315 5.868734 5.464510 3.623082 16 H 4.475725 4.052404 5.994515 5.104767 2.966061 17 H 4.909432 1.745301 5.356790 3.384557 1.104862 18 O 6.025999 3.194879 7.005841 5.452787 2.690356 19 O 4.530920 2.939413 5.392211 4.390162 2.655520 11 12 13 14 15 11 C 0.000000 12 H 2.838591 0.000000 13 H 4.695670 2.487600 0.000000 14 S 1.795243 4.282179 5.615166 0.000000 15 H 1.103158 2.627836 4.802350 2.465799 0.000000 16 H 1.104864 3.384598 5.356796 2.448736 1.745298 17 H 2.966086 5.104837 5.994569 2.448746 4.052426 18 O 2.690301 5.452648 7.005777 1.441510 3.194792 19 O 2.655531 4.389984 5.392111 1.445730 2.939457 16 17 18 19 16 H 0.000000 17 H 2.917138 0.000000 18 O 2.885151 2.885198 0.000000 19 O 3.602471 3.602459 2.476850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060319 0.7473425 0.6718055 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8859568112 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= 0.02 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) = -0.856235282013E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9975 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=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001736176 -0.000000108 -0.002691842 2 6 -0.000563019 0.000046039 0.000263388 3 6 0.000108572 -0.000028514 0.002377686 4 6 0.000108120 0.000031318 0.002377679 5 6 -0.000565184 -0.000045622 0.000261783 6 6 -0.001737475 -0.000001923 -0.002693119 7 1 -0.000027767 0.000053653 0.000415069 8 1 -0.000206708 0.000008421 -0.000434767 9 1 -0.000041120 0.000004057 0.000038440 10 6 -0.000141810 -0.000747129 0.002652508 11 6 -0.000141747 0.000750073 0.002653358 12 1 -0.000041482 -0.000004016 0.000038201 13 1 -0.000206904 -0.000008763 -0.000434998 14 16 0.002344562 -0.000000189 -0.001227988 15 1 -0.000027793 -0.000053387 0.000415299 16 1 -0.000103152 0.000292444 0.000275016 17 1 -0.000103192 -0.000292072 0.000275016 18 8 -0.000001834 -0.000003938 -0.004326912 19 8 0.003084108 -0.000000344 -0.000233818 ------------------------------------------------------------------- Cartesian Forces: Max 0.004326912 RMS 0.001216401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005222456 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 6.83608 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.949368 -0.697342 0.325667 2 6 0 -1.824637 -1.414977 -0.111496 3 6 0 -0.684546 -0.713264 -0.484296 4 6 0 -0.684468 0.713090 -0.484591 5 6 0 -1.824449 1.415097 -0.112010 6 6 0 -2.949268 0.697776 0.325436 7 1 0 0.786429 -2.291441 -0.166477 8 1 0 -3.823859 -1.240493 0.682663 9 1 0 -1.832848 -2.502941 -0.110942 10 6 0 0.681683 -1.301488 -0.642516 11 6 0 0.681809 1.301107 -0.643131 12 1 0 -1.832507 2.503063 -0.111852 13 1 0 -3.823673 1.241174 0.682268 14 16 0 1.638271 -0.000046 0.138569 15 1 0 0.786671 2.291288 -0.167593 16 1 0 0.960767 1.471237 -1.698517 17 1 0 0.960649 -1.472172 -1.697809 18 8 0 3.010460 -0.000177 -0.303348 19 8 0 1.374655 0.000287 1.560085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403970 0.000000 3 C 2.405350 1.389672 0.000000 4 C 2.788478 2.442920 1.426354 0.000000 5 C 2.432983 2.830075 2.442928 1.389671 0.000000 6 C 1.395118 2.432988 2.788488 2.405347 1.403968 7 H 4.091398 2.754792 2.180693 3.360349 4.534102 8 H 1.089585 2.158246 3.390436 3.877467 3.417793 9 H 2.167356 1.087995 2.158920 3.435295 3.918048 10 C 3.806166 2.564470 1.495869 2.439229 3.733895 11 C 4.256502 3.733902 2.439230 1.495865 2.564451 12 H 3.417805 3.918048 3.435300 2.158918 1.087995 13 H 2.156251 3.417798 3.877475 3.390433 2.158246 14 S 4.644099 3.749173 2.508410 2.508388 3.749113 15 H 4.809698 4.534146 3.360374 2.180698 2.754768 16 H 4.908077 4.313624 2.992229 2.180643 3.205867 17 H 4.470241 3.205851 2.180648 2.992271 4.313683 18 O 6.033344 5.041491 3.767533 3.767505 5.041424 19 O 4.550565 3.877193 2.988136 2.988106 3.877094 6 7 8 9 10 6 C 0.000000 7 H 4.809660 0.000000 8 H 2.156249 4.804195 0.000000 9 H 3.417808 2.628389 2.487511 0.000000 10 C 4.256500 1.103445 4.696779 2.837063 0.000000 11 C 3.806159 3.625541 5.340273 4.591025 2.602596 12 H 2.167357 5.463431 4.314041 5.006004 4.591009 13 H 1.089585 5.869649 2.481667 4.314043 5.340264 14 S 4.644070 2.463571 5.627577 4.286655 1.794131 15 H 4.091405 4.582729 5.869702 5.463490 3.625550 16 H 4.470235 4.066361 5.993009 5.110653 2.980106 17 H 4.908121 1.745432 5.349005 3.374057 1.104807 18 O 6.033313 3.196082 7.015591 5.455133 2.689172 19 O 4.550512 2.929001 5.416083 4.398472 2.650713 11 12 13 14 15 11 C 0.000000 12 H 2.837030 0.000000 13 H 4.696769 2.487515 0.000000 14 S 1.794122 4.286556 5.627528 0.000000 15 H 1.103445 2.628316 4.804193 2.463568 0.000000 16 H 1.104809 3.374100 5.349013 2.449198 1.745429 17 H 2.980131 5.110722 5.993059 2.449207 4.066382 18 O 2.689128 5.455017 7.015537 1.441594 3.196010 19 O 2.650723 4.398312 5.415993 1.445753 2.929042 16 17 18 19 16 H 0.000000 17 H 2.943410 0.000000 18 O 2.883192 2.883230 0.000000 19 O 3.599096 3.599085 2.479565 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123717 0.7457886 0.6696659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8178352961 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000413 0.000000 0.000280 Rot= 1.000000 0.000000 0.000139 0.000000 Ang= -0.02 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) = -0.862580364380E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9975 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=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001699715 -0.000003111 -0.002577399 2 6 -0.000625975 0.000051319 0.000204288 3 6 -0.000007518 -0.000020042 0.002169145 4 6 -0.000007868 0.000022397 0.002169156 5 6 -0.000627752 -0.000050989 0.000202821 6 6 -0.001700806 0.000001339 -0.002578605 7 1 -0.000026661 0.000046640 0.000358744 8 1 -0.000196228 0.000007942 -0.000413057 9 1 -0.000046535 0.000004560 0.000033900 10 6 -0.000194086 -0.000563346 0.002415654 11 6 -0.000194020 0.000565895 0.002416640 12 1 -0.000046831 -0.000004524 0.000033682 13 1 -0.000196390 -0.000008242 -0.000413278 14 16 0.002265890 -0.000000235 -0.000827342 15 1 -0.000026690 -0.000046435 0.000358987 16 1 -0.000095424 0.000235330 0.000243124 17 1 -0.000095462 -0.000234980 0.000243081 18 8 -0.000054988 -0.000003316 -0.004078184 19 8 0.003577059 -0.000000202 0.000038646 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078184 RMS 0.001169298 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004582084 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24415 NET REACTION COORDINATE UP TO THIS POINT = 7.08023 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956688 -0.697289 0.314738 2 6 0 -1.827381 -1.414866 -0.110770 3 6 0 -0.684675 -0.713275 -0.475281 4 6 0 -0.684599 0.713112 -0.475576 5 6 0 -1.827200 1.414987 -0.111291 6 6 0 -2.956593 0.697716 0.314501 7 1 0 0.785073 -2.290080 -0.148607 8 1 0 -3.834900 -1.240526 0.662329 9 1 0 -1.835316 -2.502846 -0.109369 10 6 0 0.680718 -1.303576 -0.632386 11 6 0 0.680844 1.303205 -0.632996 12 1 0 -1.834989 2.502969 -0.110290 13 1 0 -3.834722 1.241194 0.661923 14 16 0 1.641857 -0.000046 0.137484 15 1 0 0.785314 2.289938 -0.149710 16 1 0 0.956284 1.482480 -1.687791 17 1 0 0.956164 -1.483398 -1.687084 18 8 0 3.010274 -0.000187 -0.316321 19 8 0 1.386866 0.000286 1.560576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404033 0.000000 3 C 2.405500 1.389559 0.000000 4 C 2.788587 2.442810 1.426387 0.000000 5 C 2.432891 2.829853 2.442817 1.389558 0.000000 6 C 1.395006 2.432895 2.788596 2.405497 1.404032 7 H 4.092976 2.755422 2.180181 3.359465 4.533529 8 H 1.089578 2.158288 3.390585 3.877618 3.417762 9 H 2.167343 1.088010 2.158802 3.435206 3.917842 10 C 3.807277 2.564182 1.495806 2.440432 3.735208 11 C 4.258148 3.735214 2.440433 1.495803 2.564168 12 H 3.417676 3.917842 3.435210 2.158801 1.088010 13 H 2.156200 3.417766 3.877625 3.390583 2.158288 14 S 4.654480 3.754858 2.509368 2.509349 3.754805 15 H 4.810594 4.533570 3.359487 2.180187 2.755403 16 H 4.906411 4.316295 2.997377 2.180341 3.199640 17 H 4.464938 3.199623 2.180346 2.997417 4.316350 18 O 6.040598 5.044450 3.766485 3.766463 5.044394 19 O 4.572219 3.889401 2.990848 2.990820 3.889311 6 7 8 9 10 6 C 0.000000 7 H 4.810557 0.000000 8 H 2.156198 4.806592 0.000000 9 H 3.417678 2.629306 2.487429 0.000000 10 C 4.258145 1.103686 4.697985 2.835881 0.000000 11 C 3.807272 3.627285 5.342320 4.592523 2.606782 12 H 2.167344 5.462555 4.313970 5.005814 4.592510 13 H 1.089578 5.871061 2.481721 4.313971 5.342311 14 S 4.654454 2.461743 5.639957 4.291348 1.793231 15 H 4.092985 4.580018 5.871112 5.462609 3.627294 16 H 4.464934 4.078064 5.991099 5.115395 2.991977 17 H 4.906452 1.745543 5.341631 3.364643 1.104806 18 O 6.040572 3.197383 7.025140 5.457643 2.688038 19 O 4.572171 2.920486 5.441811 4.408724 2.647222 11 12 13 14 15 11 C 0.000000 12 H 2.835854 0.000000 13 H 4.697978 2.487432 0.000000 14 S 1.793223 4.291262 5.639914 0.000000 15 H 1.103685 2.629244 4.806593 2.461742 0.000000 16 H 1.104807 3.364686 5.341640 2.449392 1.745541 17 H 2.991999 5.115460 5.991146 2.449399 4.078084 18 O 2.688003 5.457546 7.025095 1.441702 3.197324 19 O 2.647230 4.408578 5.441729 1.445756 2.920522 16 17 18 19 16 H 0.000000 17 H 2.965878 0.000000 18 O 2.880643 2.880672 0.000000 19 O 3.596413 3.596404 2.481571 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182244 0.7439995 0.6674657 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7332317289 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 0.000136 0.000000 Ang= -0.02 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) = -0.868643617164E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9975 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=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001646221 -0.000005267 -0.002471468 2 6 -0.000665394 0.000052933 0.000145399 3 6 -0.000088280 -0.000013486 0.002004169 4 6 -0.000088565 0.000015486 0.002004181 5 6 -0.000666860 -0.000052668 0.000144055 6 6 -0.001647138 0.000003710 -0.002472577 7 1 -0.000026321 0.000041499 0.000318862 8 1 -0.000185801 0.000007423 -0.000392764 9 1 -0.000050572 0.000004700 0.000027394 10 6 -0.000229585 -0.000435057 0.002244398 11 6 -0.000229532 0.000437293 0.002245419 12 1 -0.000050815 -0.000004671 0.000027194 13 1 -0.000185935 -0.000007687 -0.000392968 14 16 0.002175963 -0.000000243 -0.000532359 15 1 -0.000026353 -0.000041333 0.000319103 16 1 -0.000088691 0.000195271 0.000220275 17 1 -0.000088728 -0.000194947 0.000220212 18 8 -0.000116157 -0.000002805 -0.003880614 19 8 0.003904983 -0.000000149 0.000222088 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904983 RMS 0.001134509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004115988 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 7.32445 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.964017 -0.697247 0.303856 2 6 0 -1.830365 -1.414743 -0.110270 3 6 0 -0.685109 -0.713266 -0.466596 4 6 0 -0.685033 0.713110 -0.466891 5 6 0 -1.830190 1.414866 -0.110796 6 6 0 -2.963926 0.697667 0.303615 7 1 0 0.783663 -2.288677 -0.131962 8 1 0 -3.845755 -1.240568 0.642243 9 1 0 -1.838058 -2.502738 -0.108099 10 6 0 0.679591 -1.305279 -0.622546 11 6 0 0.679717 1.304918 -0.623152 12 1 0 -1.837744 2.502862 -0.109030 13 1 0 -3.845585 1.241224 0.641827 14 16 0 1.645419 -0.000047 0.136777 15 1 0 0.783902 2.288545 -0.133052 16 1 0 0.951902 1.492324 -1.677419 17 1 0 0.951779 -1.493226 -1.676714 18 8 0 3.009877 -0.000196 -0.329185 19 8 0 1.400414 0.000286 1.561607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404090 0.000000 3 C 2.405676 1.389479 0.000000 4 C 2.788714 2.442688 1.426377 0.000000 5 C 2.432801 2.829609 2.442693 1.389478 0.000000 6 C 1.394914 2.432804 2.788721 2.405674 1.404089 7 H 4.094837 2.756333 2.179722 3.358567 4.533090 8 H 1.089571 2.158334 3.390760 3.877783 3.417733 9 H 2.167323 1.088024 2.158708 3.435095 3.917612 10 C 3.808386 2.564038 1.495729 2.441377 3.736319 11 C 4.259672 3.736324 2.441378 1.495726 2.564026 12 H 3.417552 3.917612 3.435098 2.158707 1.088024 13 H 2.156166 3.417736 3.877788 3.390759 2.158335 14 S 4.664859 3.760781 2.510797 2.510780 3.760735 15 H 4.811729 4.533128 3.358588 2.179727 2.756318 16 H 4.904497 4.318334 3.001753 2.179933 3.193797 17 H 4.459787 3.193781 2.179937 3.001791 4.318385 18 O 6.047647 5.047457 3.765671 3.765652 5.047410 19 O 4.595296 3.903257 2.995358 2.995332 3.903174 6 7 8 9 10 6 C 0.000000 7 H 4.811693 0.000000 8 H 2.156165 4.809307 0.000000 9 H 3.417554 2.630554 2.487354 0.000000 10 C 4.259669 1.103891 4.699216 2.834981 0.000000 11 C 3.808383 3.628498 5.344213 4.593768 2.610197 12 H 2.167323 5.461789 4.313906 5.005600 4.593757 13 H 1.089571 5.872724 2.481792 4.313908 5.344205 14 S 4.664836 2.460218 5.652202 4.296282 1.792492 15 H 4.094848 4.577222 5.872771 5.461839 3.628505 16 H 4.459784 4.088118 5.988910 5.119293 3.002248 17 H 4.904534 1.745641 5.334579 3.356018 1.104845 18 O 6.047625 3.198761 7.034337 5.460227 2.686920 19 O 4.595252 2.913401 5.468751 4.420492 2.644732 11 12 13 14 15 11 C 0.000000 12 H 2.834960 0.000000 13 H 4.699211 2.487357 0.000000 14 S 1.792486 4.296207 5.652163 0.000000 15 H 1.103890 2.630500 4.809310 2.460217 0.000000 16 H 1.104846 3.356061 5.334588 2.449376 1.745640 17 H 3.002269 5.119354 5.988952 2.449382 4.088137 18 O 2.686892 5.460146 7.034298 1.441828 3.198714 19 O 2.644738 4.420359 5.468677 1.445741 2.913432 16 17 18 19 16 H 0.000000 17 H 2.985550 0.000000 18 O 2.877606 2.877628 0.000000 19 O 3.594249 3.594241 2.483035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236415 0.7420588 0.6652448 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6373637223 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= -0.02 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) = -0.874489320180E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9975 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=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001583213 -0.000006838 -0.002373919 2 6 -0.000686561 0.000052916 0.000091379 3 6 -0.000143354 -0.000008496 0.001870342 4 6 -0.000143588 0.000010215 0.001870346 5 6 -0.000687778 -0.000052701 0.000090151 6 6 -0.001583984 0.000005458 -0.002374930 7 1 -0.000026492 0.000038112 0.000290945 8 1 -0.000175628 0.000006914 -0.000374096 9 1 -0.000053248 0.000004666 0.000020514 10 6 -0.000252501 -0.000347243 0.002120533 11 6 -0.000252462 0.000349226 0.002121522 12 1 -0.000053449 -0.000004643 0.000020331 13 1 -0.000175740 -0.000007149 -0.000374281 14 16 0.002083297 -0.000000235 -0.000317214 15 1 -0.000026523 -0.000037972 0.000291173 16 1 -0.000082762 0.000167699 0.000204440 17 1 -0.000082797 -0.000167401 0.000204370 18 8 -0.000179628 -0.000002381 -0.003720925 19 8 0.004106411 -0.000000148 0.000339317 ------------------------------------------------------------------- Cartesian Forces: Max 0.004106411 RMS 0.001105289 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003814190 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 7.56871 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.971277 -0.697212 0.293055 2 6 0 -1.833516 -1.414615 -0.109986 3 6 0 -0.685767 -0.713240 -0.458195 4 6 0 -0.685692 0.713092 -0.458490 5 6 0 -1.833347 1.414738 -0.110517 6 6 0 -2.971189 0.697627 0.292809 7 1 0 0.782184 -2.287236 -0.116140 8 1 0 -3.856353 -1.240615 0.622456 9 1 0 -1.841009 -2.502622 -0.107158 10 6 0 0.678344 -1.306711 -0.612889 11 6 0 0.678470 1.306358 -0.613491 12 1 0 -1.840705 2.502747 -0.108099 13 1 0 -3.856189 1.241259 0.622031 14 16 0 1.648933 -0.000047 0.136360 15 1 0 0.782422 2.287112 -0.117218 16 1 0 0.947640 1.501202 -1.667256 17 1 0 0.947515 -1.502088 -1.666554 18 8 0 3.009253 -0.000204 -0.341961 19 8 0 1.414929 0.000285 1.563008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404140 0.000000 3 C 2.405866 1.389426 0.000000 4 C 2.788848 2.442558 1.426332 0.000000 5 C 2.432713 2.829353 2.442562 1.389426 0.000000 6 C 1.394839 2.432716 2.788854 2.405864 1.404139 7 H 4.096839 2.757425 2.179299 3.357652 4.532730 8 H 1.089564 2.158382 3.390951 3.877951 3.417704 9 H 2.167298 1.088037 2.158634 3.434968 3.917369 10 C 3.809457 2.563981 1.495639 2.442138 3.737279 11 C 4.261077 3.737284 2.442138 1.495637 2.563972 12 H 3.417434 3.917369 3.434971 2.158633 1.088037 13 H 2.156146 3.417707 3.877955 3.390950 2.158383 14 S 4.675140 3.766848 2.512561 2.512546 3.766808 15 H 4.812979 4.532766 3.357671 2.179304 2.757413 16 H 4.902423 4.319943 3.005594 2.179451 3.188228 17 H 4.454753 3.188211 2.179454 3.005629 4.319990 18 O 6.054404 5.050425 3.764984 3.764969 5.050386 19 O 4.619317 3.918322 3.001217 3.001193 3.918247 6 7 8 9 10 6 C 0.000000 7 H 4.812946 0.000000 8 H 2.156145 4.812169 0.000000 9 H 3.417436 2.632036 2.487290 0.000000 10 C 4.261074 1.104071 4.700418 2.834274 0.000000 11 C 3.809455 3.629329 5.345957 4.594832 2.613069 12 H 2.167298 5.461094 4.313850 5.005369 4.594822 13 H 1.089564 5.874494 2.481874 4.313851 5.345949 14 S 4.675121 2.458911 5.664228 4.301381 1.791867 15 H 4.096850 4.574348 5.874538 5.461139 3.629337 16 H 4.454750 4.097022 5.986542 5.122604 3.011408 17 H 4.902457 1.745731 5.327765 3.347932 1.104913 18 O 6.054386 3.200211 7.043101 5.462808 2.685796 19 O 4.619277 2.907345 5.496443 4.433411 2.642977 11 12 13 14 15 11 C 0.000000 12 H 2.834257 0.000000 13 H 4.700414 2.487292 0.000000 14 S 1.791862 4.301315 5.664194 0.000000 15 H 1.104070 2.631991 4.812173 2.458910 0.000000 16 H 1.104914 3.347974 5.327774 2.449202 1.745729 17 H 3.011428 5.122661 5.986581 2.449206 4.097040 18 O 2.685774 5.462742 7.043068 1.441964 3.200172 19 O 2.642981 4.433291 5.496376 1.445712 2.907370 16 17 18 19 16 H 0.000000 17 H 3.003290 0.000000 18 O 2.874173 2.874190 0.000000 19 O 3.592453 3.592447 2.484105 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286834 0.7400280 0.6630287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5341776829 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 0.000131 0.000000 Ang= -0.02 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) = -0.880152240570E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9975 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=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001515512 -0.000007994 -0.002284117 2 6 -0.000694054 0.000052256 0.000044185 3 6 -0.000180146 -0.000004751 0.001758939 4 6 -0.000180343 0.000006249 0.001758935 5 6 -0.000695069 -0.000052080 0.000043063 6 6 -0.001516162 0.000006758 -0.002285029 7 1 -0.000026931 0.000036060 0.000271431 8 1 -0.000165789 0.000006452 -0.000357051 9 1 -0.000054745 0.000004562 0.000014078 10 6 -0.000266330 -0.000287827 0.002029491 11 6 -0.000266302 0.000289602 0.002030412 12 1 -0.000054911 -0.000004543 0.000013911 13 1 -0.000165882 -0.000006662 -0.000357218 14 16 0.001991479 -0.000000214 -0.000161185 15 1 -0.000026963 -0.000035938 0.000271641 16 1 -0.000077478 0.000148943 0.000193615 17 1 -0.000077511 -0.000148672 0.000193547 18 8 -0.000242402 -0.000002030 -0.003587520 19 8 0.004215048 -0.000000173 0.000408873 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215048 RMS 0.001078215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003630493 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.81299 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.978423 -0.697185 0.282342 2 6 0 -1.836777 -1.414482 -0.109899 3 6 0 -0.686587 -0.713201 -0.450033 4 6 0 -0.686514 0.713059 -0.450328 5 6 0 -1.836612 1.414606 -0.110436 6 6 0 -2.978338 0.697594 0.282091 7 1 0 0.780632 -2.285752 -0.100821 8 1 0 -3.866660 -1.240664 0.602969 9 1 0 -1.844110 -2.502501 -0.106532 10 6 0 0.677012 -1.307959 -0.603329 11 6 0 0.677139 1.307614 -0.603927 12 1 0 -1.843815 2.502627 -0.107482 13 1 0 -3.866503 1.241298 0.602536 14 16 0 1.652388 -0.000047 0.136163 15 1 0 0.780868 2.285636 -0.101888 16 1 0 0.943506 1.509446 -1.657182 17 1 0 0.943380 -1.510318 -1.656482 18 8 0 3.008394 -0.000210 -0.354678 19 8 0 1.430142 0.000285 1.564652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404181 0.000000 3 C 2.406063 1.389397 0.000000 4 C 2.788986 2.442423 1.426260 0.000000 5 C 2.432626 2.829089 2.442426 1.389396 0.000000 6 C 1.394779 2.432629 2.788990 2.406062 1.404180 7 H 4.098884 2.758627 2.178898 3.356715 4.532406 8 H 1.089558 2.158430 3.391150 3.878118 3.417675 9 H 2.167269 1.088049 2.158576 3.434829 3.917117 10 C 3.810468 2.563973 1.495540 2.442770 3.738129 11 C 4.262373 3.738134 2.442770 1.495538 2.563966 12 H 3.417323 3.917117 3.434831 2.158575 1.088049 13 H 2.156137 3.417677 3.878122 3.391149 2.158430 14 S 4.685273 3.772989 2.514562 2.514548 3.772953 15 H 4.814262 4.532439 3.356732 2.178902 2.758616 16 H 4.900256 4.321275 3.009082 2.178920 3.182841 17 H 4.449805 3.182825 2.178924 3.009114 4.321319 18 O 6.060821 5.053292 3.764351 3.764338 5.053261 19 O 4.643945 3.934265 3.008082 3.008059 3.934197 6 7 8 9 10 6 C 0.000000 7 H 4.814231 0.000000 8 H 2.156136 4.815065 0.000000 9 H 3.417325 2.633683 2.487234 0.000000 10 C 4.262369 1.104233 4.701558 2.833690 0.000000 11 C 3.810467 3.629890 5.347563 4.595767 2.615573 12 H 2.167269 5.460434 4.313800 5.005129 4.595759 13 H 1.089558 5.876278 2.481962 4.313801 5.347555 14 S 4.685256 2.457756 5.675996 4.306586 1.791323 15 H 4.098895 4.571387 5.876319 5.460475 3.629897 16 H 4.449803 4.105157 5.984070 5.125528 3.019833 17 H 4.900287 1.745814 5.321120 3.340191 1.105003 18 O 6.060805 3.201729 7.051396 5.465330 2.684655 19 O 4.643909 2.902004 5.524572 4.447192 2.641751 11 12 13 14 15 11 C 0.000000 12 H 2.833676 0.000000 13 H 4.701556 2.487236 0.000000 14 S 1.791319 4.306528 5.675967 0.000000 15 H 1.104233 2.633643 4.815070 2.457756 0.000000 16 H 1.105004 3.340230 5.321129 2.448912 1.745813 17 H 3.019851 5.125581 5.984106 2.448916 4.105172 18 O 2.684638 5.465275 7.051369 1.442109 3.201698 19 O 2.641753 4.447083 5.524511 1.445674 2.902024 16 17 18 19 16 H 0.000000 17 H 3.019764 0.000000 18 O 2.870425 2.870436 0.000000 19 O 3.590905 3.590900 2.484896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334063 0.7379502 0.6608335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4265184260 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= -0.01 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) = -0.885651060770E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9974 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=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001446080 -0.000008896 -0.002201161 2 6 -0.000691581 0.000051380 0.000004233 3 6 -0.000204098 -0.000001972 0.001663963 4 6 -0.000204268 0.000003292 0.001663945 5 6 -0.000692431 -0.000051236 0.000003213 6 6 -0.001446631 0.000007781 -0.002201985 7 1 -0.000027482 0.000034961 0.000257644 8 1 -0.000156335 0.000006048 -0.000341529 9 1 -0.000055287 0.000004446 0.000008420 10 6 -0.000273689 -0.000247901 0.001960461 11 6 -0.000273670 0.000249507 0.001961295 12 1 -0.000055426 -0.000004431 0.000008268 13 1 -0.000156412 -0.000006238 -0.000341678 14 16 0.001902008 -0.000000190 -0.000048455 15 1 -0.000027513 -0.000034850 0.000257835 16 1 -0.000072711 0.000136225 0.000186202 17 1 -0.000072742 -0.000135979 0.000186140 18 8 -0.000302993 -0.000001739 -0.003471542 19 8 0.004257341 -0.000000210 0.000444731 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257341 RMS 0.001051765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003529024 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.05729 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.985431 -0.697164 0.271712 2 6 0 -1.840105 -1.414347 -0.109986 3 6 0 -0.687526 -0.713151 -0.442070 4 6 0 -0.687453 0.713015 -0.442365 5 6 0 -1.839944 1.414471 -0.110528 6 6 0 -2.985348 0.697567 0.271458 7 1 0 0.779002 -2.284218 -0.085774 8 1 0 -3.876668 -1.240715 0.583759 9 1 0 -1.847315 -2.502377 -0.106193 10 6 0 0.675618 -1.309085 -0.593800 11 6 0 0.675744 1.308748 -0.594394 12 1 0 -1.847027 2.502504 -0.107151 13 1 0 -3.876516 1.241339 0.583317 14 16 0 1.655778 -0.000048 0.136134 15 1 0 0.779237 2.284109 -0.086829 16 1 0 0.939501 1.517302 -1.647105 17 1 0 0.939373 -1.518160 -1.646409 18 8 0 3.007297 -0.000216 -0.367358 19 8 0 1.445856 0.000284 1.566442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404214 0.000000 3 C 2.406265 1.389386 0.000000 4 C 2.789124 2.442284 1.426165 0.000000 5 C 2.432540 2.828818 2.442286 1.389386 0.000000 6 C 1.394732 2.432542 2.789128 2.406263 1.404213 7 H 4.100914 2.759889 2.178510 3.355749 4.532085 8 H 1.089552 2.158476 3.391353 3.878283 3.417644 9 H 2.167237 1.088061 2.158530 3.434681 3.916857 10 C 3.811410 2.563986 1.495434 2.443314 3.738899 11 C 4.263570 3.738903 2.443314 1.495433 2.563980 12 H 3.417218 3.916858 3.434683 2.158530 1.088061 13 H 2.156136 3.417646 3.878286 3.391352 2.158476 14 S 4.695229 3.779156 2.516726 2.516715 3.779124 15 H 4.815524 4.532115 3.355765 2.178514 2.759880 16 H 4.898042 4.322443 3.012349 2.178361 3.177572 17 H 4.444919 3.177557 2.178364 3.012378 4.322483 18 O 6.066872 5.056017 3.763718 3.763709 5.055991 19 O 4.668947 3.950839 3.015697 3.015676 3.950777 6 7 8 9 10 6 C 0.000000 7 H 4.815495 0.000000 8 H 2.156136 4.817929 0.000000 9 H 3.417219 2.635442 2.487187 0.000000 10 C 4.263567 1.104384 4.702620 2.833178 0.000000 11 C 3.811409 3.630256 5.349043 4.596612 2.617833 12 H 2.167237 5.459779 4.313755 5.004881 4.596605 13 H 1.089552 5.878017 2.482054 4.313756 5.349037 14 S 4.695214 2.456707 5.687494 4.311848 1.790836 15 H 4.100925 4.568327 5.878054 5.459816 3.630262 16 H 4.444918 4.112793 5.981547 5.128213 3.027796 17 H 4.898070 1.745894 5.314591 3.332653 1.105108 18 O 6.066859 3.203318 7.059209 5.467748 2.683493 19 O 4.668914 2.897146 5.552928 4.461613 2.640901 11 12 13 14 15 11 C 0.000000 12 H 2.833167 0.000000 13 H 4.702618 2.487188 0.000000 14 S 1.790833 4.311797 5.687468 0.000000 15 H 1.104383 2.635407 4.817935 2.456707 0.000000 16 H 1.105109 3.332690 5.314599 2.448539 1.745893 17 H 3.027811 5.128262 5.981580 2.448542 4.112807 18 O 2.683480 5.467703 7.059187 1.442258 3.203294 19 O 2.640901 4.461513 5.552872 1.445631 2.897161 16 17 18 19 16 H 0.000000 17 H 3.035462 0.000000 18 O 2.866425 2.866432 0.000000 19 O 3.589516 3.589513 2.485494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378573 0.7358548 0.6586686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3163927635 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 0.000128 0.000000 Ang= -0.01 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) = -0.890996167033E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9974 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=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001376778 -0.000009604 -0.002124125 2 6 -0.000681953 0.000050448 -0.000028883 3 6 -0.000219063 0.000000061 0.001581256 4 6 -0.000219207 0.000001116 0.001581230 5 6 -0.000682670 -0.000050328 -0.000029813 6 6 -0.001377244 0.000008586 -0.002124865 7 1 -0.000028027 0.000034506 0.000247662 8 1 -0.000147285 0.000005708 -0.000327347 9 1 -0.000055090 0.000004332 0.000003639 10 6 -0.000276521 -0.000221066 0.001905763 11 6 -0.000276508 0.000222530 0.001906507 12 1 -0.000055205 -0.000004320 0.000003500 13 1 -0.000147350 -0.000005881 -0.000327481 14 16 0.001815398 -0.000000171 0.000032800 15 1 -0.000028055 -0.000034403 0.000247832 16 1 -0.000068393 0.000127566 0.000181038 17 1 -0.000068422 -0.000127342 0.000180984 18 8 -0.000360527 -0.000001494 -0.003366776 19 8 0.004252900 -0.000000246 0.000457080 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252900 RMS 0.001025364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003483909 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.30160 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992289 -0.697148 0.261157 2 6 0 -1.843471 -1.414209 -0.110226 3 6 0 -0.688552 -0.713092 -0.434275 4 6 0 -0.688479 0.712962 -0.434570 5 6 0 -1.843313 1.414334 -0.110772 6 6 0 -2.992208 0.697547 0.260900 7 1 0 0.777297 -2.282627 -0.070832 8 1 0 -3.886379 -1.240766 0.564793 9 1 0 -1.850586 -2.502250 -0.106105 10 6 0 0.674179 -1.310134 -0.584255 11 6 0 0.674305 1.309804 -0.584845 12 1 0 -1.850305 2.502377 -0.107072 13 1 0 -3.886230 1.241382 0.564344 14 16 0 1.659101 -0.000048 0.136232 15 1 0 0.777530 2.282525 -0.071878 16 1 0 0.935619 1.524941 -1.636961 17 1 0 0.935488 -1.525787 -1.636266 18 8 0 3.005960 -0.000222 -0.380018 19 8 0 1.461933 0.000283 1.568306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404239 0.000000 3 C 2.406468 1.389392 0.000000 4 C 2.789263 2.442143 1.426054 0.000000 5 C 2.432455 2.828543 2.442145 1.389392 0.000000 6 C 1.394695 2.432456 2.789265 2.406467 1.404238 7 H 4.102894 2.761182 2.178128 3.354751 4.531745 8 H 1.089547 2.158520 3.391559 3.878446 3.417611 9 H 2.167201 1.088072 2.158496 3.434526 3.916593 10 C 3.812278 2.564000 1.495322 2.443800 3.739609 11 C 4.264679 3.739613 2.443800 1.495321 2.563996 12 H 3.417116 3.916594 3.434527 2.158495 1.088072 13 H 2.156143 3.417613 3.878448 3.391559 2.158520 14 S 4.704995 3.785313 2.519004 2.518994 3.785286 15 H 4.816731 4.531772 3.354765 2.178132 2.761174 16 H 4.895814 4.323525 3.015490 2.177786 3.172373 17 H 4.440078 3.172359 2.177789 3.015517 4.323561 18 O 6.072546 5.058570 3.763050 3.763043 5.058549 19 O 4.694161 3.967865 3.023875 3.023855 3.967808 6 7 8 9 10 6 C 0.000000 7 H 4.816705 0.000000 8 H 2.156142 4.820722 0.000000 9 H 3.417117 2.637280 2.487146 0.000000 10 C 4.264676 1.104527 4.703596 2.832703 0.000000 11 C 3.812278 3.630478 5.350413 4.597392 2.619937 12 H 2.167201 5.459109 4.313714 5.004627 4.597386 13 H 1.089546 5.879675 2.482148 4.313714 5.350406 14 S 4.704982 2.455732 5.698718 4.317133 1.790390 15 H 4.102904 4.565152 5.879709 5.459142 3.630483 16 H 4.440077 4.120121 5.979007 5.130763 3.035489 17 H 4.895840 1.745971 5.308136 3.325219 1.105223 18 O 6.072535 3.204982 7.066538 5.470029 2.682310 19 O 4.694131 2.892607 5.581369 4.476506 2.640316 11 12 13 14 15 11 C 0.000000 12 H 2.832694 0.000000 13 H 4.703595 2.487147 0.000000 14 S 1.790387 4.317089 5.698695 0.000000 15 H 1.104526 2.637250 4.820728 2.455731 0.000000 16 H 1.105223 3.325254 5.308143 2.448108 1.745971 17 H 3.035503 5.130808 5.979037 2.448110 4.120134 18 O 2.682300 5.469992 7.066519 1.442410 3.204963 19 O 2.640315 4.476415 5.581319 1.445584 2.892618 16 17 18 19 16 H 0.000000 17 H 3.050728 0.000000 18 O 2.862227 2.862230 0.000000 19 O 3.588221 3.588219 2.485958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420740 0.7337622 0.6565400 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2052023418 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= -0.01 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) = -0.896193771713E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9974 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=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001308716 -0.000010157 -0.002052115 2 6 -0.000667292 0.000049514 -0.000055913 3 6 -0.000227753 0.000001511 0.001507916 4 6 -0.000227876 -0.000000451 0.001507880 5 6 -0.000667896 -0.000049414 -0.000056757 6 6 -0.001309112 0.000009221 -0.002052779 7 1 -0.000028498 0.000034484 0.000240133 8 1 -0.000138648 0.000005424 -0.000314328 9 1 -0.000054339 0.000004227 -0.000000302 10 6 -0.000276196 -0.000202889 0.001860121 11 6 -0.000276188 0.000204233 0.001860773 12 1 -0.000054436 -0.000004216 -0.000000429 13 1 -0.000138702 -0.000005583 -0.000314447 14 16 0.001731846 -0.000000151 0.000091207 15 1 -0.000028524 -0.000034387 0.000240285 16 1 -0.000064466 0.000121569 0.000177317 17 1 -0.000064494 -0.000121366 0.000177271 18 8 -0.000414565 -0.000001289 -0.003269022 19 8 0.004215856 -0.000000279 0.000453190 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215856 RMS 0.000998865 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003479508 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.54591 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998991 -0.697137 0.250665 2 6 0 -1.846849 -1.414070 -0.110597 3 6 0 -0.689640 -0.713027 -0.426619 4 6 0 -0.689568 0.712902 -0.426914 5 6 0 -1.846694 1.414195 -0.111148 6 6 0 -2.998912 0.697530 0.250404 7 1 0 0.775519 -2.280972 -0.055885 8 1 0 -3.895799 -1.240818 0.546039 9 1 0 -1.853894 -2.502121 -0.106235 10 6 0 0.672707 -1.311135 -0.574663 11 6 0 0.672833 1.310812 -0.575250 12 1 0 -1.853618 2.502249 -0.107208 13 1 0 -3.895655 1.241425 0.545583 14 16 0 1.662355 -0.000048 0.136426 15 1 0 0.775751 2.280877 -0.056922 16 1 0 0.931853 1.532483 -1.626705 17 1 0 0.931720 -1.533316 -1.626012 18 8 0 3.004387 -0.000226 -0.392668 19 8 0 1.478275 0.000282 1.570194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404256 0.000000 3 C 2.406671 1.389411 0.000000 4 C 2.789401 2.442000 1.425929 0.000000 5 C 2.432369 2.828265 2.442002 1.389411 0.000000 6 C 1.394667 2.432370 2.789403 2.406671 1.404255 7 H 4.104806 2.762486 2.177748 3.353718 4.531370 8 H 1.089541 2.158561 3.391767 3.878605 3.417575 9 H 2.167162 1.088083 2.158469 3.434365 3.916326 10 C 3.813073 2.564004 1.495206 2.444248 3.740275 11 C 4.265710 3.740278 2.444248 1.495205 2.564001 12 H 3.417019 3.916326 3.434366 2.158469 1.088083 13 H 2.156155 3.417576 3.878607 3.391767 2.158561 14 S 4.714566 3.791437 2.521357 2.521348 3.791412 15 H 4.817868 4.531395 3.353730 2.177751 2.762480 16 H 4.893593 4.324574 3.018569 2.177204 3.167212 17 H 4.435268 3.167199 2.177206 3.018593 4.324607 18 O 6.077837 5.060929 3.762322 3.762317 5.060912 19 O 4.719477 3.985210 3.032479 3.032460 3.985158 6 7 8 9 10 6 C 0.000000 7 H 4.817843 0.000000 8 H 2.156155 4.823427 0.000000 9 H 3.417020 2.639177 2.487111 0.000000 10 C 4.265707 1.104665 4.704484 2.832240 0.000000 11 C 3.813073 3.630591 5.351683 4.598128 2.621947 12 H 2.167162 5.458406 4.313674 5.004369 4.598122 13 H 1.089541 5.881234 2.482243 4.313675 5.351677 14 S 4.714554 2.454806 5.709674 4.322414 1.789972 15 H 4.104815 4.561849 5.881265 5.458437 3.630596 16 H 4.435267 4.127269 5.976474 5.133248 3.043043 17 H 4.893616 1.746048 5.301726 3.317823 1.105344 18 O 6.077828 3.206723 7.073387 5.472149 2.681107 19 O 4.719450 2.888272 5.609804 4.491746 2.639918 11 12 13 14 15 11 C 0.000000 12 H 2.832233 0.000000 13 H 4.704484 2.487112 0.000000 14 S 1.789970 4.322374 5.709653 0.000000 15 H 1.104664 2.639150 4.823432 2.454806 0.000000 16 H 1.105345 3.317855 5.301734 2.447635 1.746048 17 H 3.043055 5.133289 5.976501 2.447637 4.127280 18 O 2.681100 5.472118 7.073372 1.442563 3.206708 19 O 2.639916 4.491663 5.609759 1.445536 2.888280 16 17 18 19 16 H 0.000000 17 H 3.065799 0.000000 18 O 2.857874 2.857875 0.000000 19 O 3.586974 3.586973 2.486331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460859 0.7316856 0.6544512 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0939219160 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000394 0.000000 0.000155 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= -0.01 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) = -0.901248001651E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9974 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=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001242528 -0.000010611 -0.001984346 2 6 -0.000649197 0.000048589 -0.000077691 3 6 -0.000232054 0.000002531 0.001441855 4 6 -0.000232160 -0.000001569 0.001441811 5 6 -0.000649707 -0.000048506 -0.000078457 6 6 -0.001242866 0.000009744 -0.001984944 7 1 -0.000028861 0.000034750 0.000234135 8 1 -0.000130419 0.000005190 -0.000302296 9 1 -0.000053183 0.000004129 -0.000003490 10 6 -0.000273677 -0.000190344 0.001819986 11 6 -0.000273671 0.000191585 0.001820555 12 1 -0.000053265 -0.000004121 -0.000003606 13 1 -0.000130464 -0.000005337 -0.000302402 14 16 0.001651399 -0.000000133 0.000133020 15 1 -0.000028885 -0.000034657 0.000234271 16 1 -0.000060887 0.000117277 0.000174493 17 1 -0.000060913 -0.000117091 0.000174457 18 8 -0.000464895 -0.000001119 -0.003175554 19 8 0.004156236 -0.000000306 0.000438201 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156236 RMS 0.000972296 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003506373 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.79022 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.005534 -0.697129 0.240226 2 6 0 -1.850224 -1.413929 -0.111082 3 6 0 -0.690775 -0.712957 -0.419081 4 6 0 -0.690703 0.712836 -0.419377 5 6 0 -1.850072 1.414055 -0.111636 6 6 0 -3.005457 0.697518 0.239962 7 1 0 0.773674 -2.279247 -0.040859 8 1 0 -3.904939 -1.240870 0.527466 9 1 0 -1.857216 -2.501990 -0.106549 10 6 0 0.671211 -1.312109 -0.565005 11 6 0 0.671337 1.311792 -0.565588 12 1 0 -1.856946 2.502119 -0.107529 13 1 0 -3.904798 1.241468 0.527004 14 16 0 1.665543 -0.000049 0.136696 15 1 0 0.773904 2.279159 -0.041887 16 1 0 0.928194 1.540005 -1.616307 17 1 0 0.928060 -1.540828 -1.615614 18 8 0 3.002577 -0.000230 -0.405312 19 8 0 1.494812 0.000280 1.572067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404265 0.000000 3 C 2.406875 1.389442 0.000000 4 C 2.789538 2.441857 1.425793 0.000000 5 C 2.432282 2.827984 2.441858 1.389441 0.000000 6 C 1.394647 2.432283 2.789539 2.406875 1.404265 7 H 4.106643 2.763792 2.177367 3.352646 4.530952 8 H 1.089537 2.158599 3.391976 3.878762 3.417537 9 H 2.167120 1.088093 2.158449 3.434199 3.916055 10 C 3.813797 2.563990 1.495086 2.444672 3.740906 11 C 4.266671 3.740909 2.444672 1.495085 2.563988 12 H 3.416925 3.916055 3.434200 2.158449 1.088093 13 H 2.156172 3.417538 3.878763 3.391975 2.158599 14 S 4.723939 3.797508 2.523759 2.523751 3.797486 15 H 4.818924 4.530975 3.352658 2.177370 2.763787 16 H 4.891391 4.325625 3.021630 2.176621 3.162066 17 H 4.430478 3.162054 2.176623 3.021652 4.325656 18 O 6.082745 5.063081 3.761518 3.761513 5.063067 19 O 4.744818 4.002779 3.041409 3.041392 4.002732 6 7 8 9 10 6 C 0.000000 7 H 4.818902 0.000000 8 H 2.156171 4.826038 0.000000 9 H 3.416925 2.641120 2.487080 0.000000 10 C 4.266668 1.104800 4.705286 2.831774 0.000000 11 C 3.813798 3.630616 5.352864 4.598830 2.623901 12 H 2.167120 5.457661 4.313636 5.004109 4.598825 13 H 1.089537 5.882687 2.482338 4.313637 5.352859 14 S 4.723928 2.453916 5.720368 4.327668 1.789576 15 H 4.106652 4.558406 5.882715 5.457688 3.630621 16 H 4.430477 4.134320 5.973961 5.135719 3.050546 17 H 4.891412 1.746125 5.295342 3.310419 1.105470 18 O 6.082738 3.208544 7.079763 5.474089 2.679887 19 O 4.744793 2.884063 5.638170 4.507239 2.639652 11 12 13 14 15 11 C 0.000000 12 H 2.831768 0.000000 13 H 4.705286 2.487081 0.000000 14 S 1.789574 4.327634 5.720350 0.000000 15 H 1.104800 2.641096 4.826043 2.453915 0.000000 16 H 1.105471 3.310449 5.295349 2.447135 1.746124 17 H 3.050558 5.135756 5.973986 2.447136 4.134330 18 O 2.679883 5.474065 7.079750 1.442718 3.208533 19 O 2.639649 4.507163 5.638129 1.445489 2.884068 16 17 18 19 16 H 0.000000 17 H 3.080833 0.000000 18 O 2.853401 2.853400 0.000000 19 O 3.585741 3.585741 2.486641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499163 0.7296342 0.6524042 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9832273118 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= -0.01 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) = -0.906161934117E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 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=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001178572 -0.000010967 -0.001920137 2 6 -0.000628802 0.000047675 -0.000095045 3 6 -0.000233297 0.000003205 0.001381557 4 6 -0.000233390 -0.000002327 0.001381510 5 6 -0.000629233 -0.000047605 -0.000095742 6 6 -0.001178859 0.000010157 -0.001920671 7 1 -0.000029102 0.000035202 0.000229052 8 1 -0.000122586 0.000004997 -0.000291099 9 1 -0.000051742 0.000004039 -0.000006033 10 6 -0.000269640 -0.000181387 0.001783037 11 6 -0.000269636 0.000182541 0.001783527 12 1 -0.000051811 -0.000004032 -0.000006138 13 1 -0.000122624 -0.000005133 -0.000291194 14 16 0.001574034 -0.000000116 0.000162754 15 1 -0.000029125 -0.000035112 0.000229171 16 1 -0.000057613 0.000114042 0.000172204 17 1 -0.000057638 -0.000113873 0.000172177 18 8 -0.000511455 -0.000000977 -0.003084663 19 8 0.004081091 -0.000000328 0.000415734 ------------------------------------------------------------------- Cartesian Forces: Max 0.004081091 RMS 0.000945739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003555960 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.03453 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011920 -0.697124 0.229831 2 6 0 -1.853582 -1.413787 -0.111664 3 6 0 -0.691944 -0.712882 -0.411644 4 6 0 -0.691873 0.712766 -0.411940 5 6 0 -1.853432 1.413914 -0.112222 6 6 0 -3.011844 0.697509 0.229564 7 1 0 0.771766 -2.277448 -0.025708 8 1 0 -3.913809 -1.240921 0.509048 9 1 0 -1.860536 -2.501858 -0.107020 10 6 0 0.669696 -1.313069 -0.555267 11 6 0 0.669823 1.312758 -0.555848 12 1 0 -1.860270 2.501988 -0.108007 13 1 0 -3.913671 1.241512 0.508579 14 16 0 1.668664 -0.000049 0.137024 15 1 0 0.771994 2.277367 -0.026728 16 1 0 0.924635 1.547560 -1.605748 17 1 0 0.924499 -1.548372 -1.605057 18 8 0 3.000534 -0.000234 -0.417952 19 8 0 1.511492 0.000279 1.573897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404268 0.000000 3 C 2.407079 1.389482 0.000000 4 C 2.789674 2.441713 1.425648 0.000000 5 C 2.432195 2.827701 2.441714 1.389482 0.000000 6 C 1.394633 2.432196 2.789675 2.407078 1.404268 7 H 4.108406 2.765095 2.176984 3.351536 4.530485 8 H 1.089532 2.158634 3.392184 3.878915 3.417495 9 H 2.167076 1.088104 2.158435 3.434030 3.915782 10 C 3.814455 2.563955 1.494963 2.445081 3.741510 11 C 4.267569 3.741513 2.445081 1.494963 2.563953 12 H 3.416833 3.915782 3.434031 2.158435 1.088104 13 H 2.156192 3.417496 3.878916 3.392184 2.158634 14 S 4.733116 3.803514 2.526190 2.526182 3.803495 15 H 4.819899 4.530506 3.351546 2.176987 2.765091 16 H 4.889215 4.326703 3.024700 2.176041 3.156919 17 H 4.425701 3.156909 2.176043 3.024720 4.326730 18 O 6.087272 5.065017 3.760625 3.760622 5.065005 19 O 4.770130 4.020501 3.050591 3.050575 4.020457 6 7 8 9 10 6 C 0.000000 7 H 4.819879 0.000000 8 H 2.156192 4.828557 0.000000 9 H 3.416833 2.643101 2.487053 0.000000 10 C 4.267566 1.104933 4.706006 2.831294 0.000000 11 C 3.814455 3.630567 5.353966 4.599507 2.625827 12 H 2.167076 5.456866 4.313600 5.003846 4.599503 13 H 1.089532 5.884034 2.482433 4.313600 5.353962 14 S 4.733107 2.453050 5.730808 4.332881 1.789196 15 H 4.108414 4.554815 5.884060 5.456891 3.630571 16 H 4.425700 4.141326 5.971476 5.138206 3.058055 17 H 4.889234 1.746202 5.288968 3.302979 1.105600 18 O 6.087266 3.210447 7.085674 5.475839 2.678655 19 O 4.770108 2.879926 5.666425 4.522914 2.639478 11 12 13 14 15 11 C 0.000000 12 H 2.831289 0.000000 13 H 4.706006 2.487053 0.000000 14 S 1.789194 4.332851 5.730792 0.000000 15 H 1.104933 2.643081 4.828562 2.453050 0.000000 16 H 1.105600 3.303007 5.288974 2.446615 1.746202 17 H 3.058065 5.138240 5.971499 2.446616 4.141335 18 O 2.678653 5.475819 7.085664 1.442872 3.210438 19 O 2.639474 4.522845 5.666388 1.445444 2.879928 16 17 18 19 16 H 0.000000 17 H 3.095932 0.000000 18 O 2.848839 2.848837 0.000000 19 O 3.584498 3.584499 2.486908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535833 0.7276140 0.6504001 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8735855713 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 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) = -0.910938109216E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9974 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=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001116999 -0.000011248 -0.001858917 2 6 -0.000606952 0.000046768 -0.000108722 3 6 -0.000232404 0.000003615 0.001325894 4 6 -0.000232485 -0.000002807 0.001325841 5 6 -0.000607316 -0.000046713 -0.000109351 6 6 -0.001117245 0.000010487 -0.001859398 7 1 -0.000029220 0.000035770 0.000224479 8 1 -0.000115131 0.000004837 -0.000280605 9 1 -0.000050105 0.000003954 -0.000008036 10 6 -0.000264551 -0.000174664 0.001747780 11 6 -0.000264547 0.000175743 0.001748199 12 1 -0.000050163 -0.000003949 -0.000008131 13 1 -0.000115163 -0.000004965 -0.000280689 14 16 0.001499690 -0.000000103 0.000183655 15 1 -0.000029241 -0.000035682 0.000224584 16 1 -0.000054611 0.000111437 0.000170213 17 1 -0.000054634 -0.000111282 0.000170193 18 8 -0.000554284 -0.000000857 -0.002995322 19 8 0.003995361 -0.000000341 0.000388334 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995361 RMS 0.000919281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003627860 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.27884 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.018149 -0.697122 0.219471 2 6 0 -1.856915 -1.413645 -0.112330 3 6 0 -0.693138 -0.712804 -0.404294 4 6 0 -0.693068 0.712693 -0.404590 5 6 0 -1.856767 1.413771 -0.112892 6 6 0 -3.018074 0.697503 0.219201 7 1 0 0.769801 -2.275570 -0.010402 8 1 0 -3.922418 -1.240971 0.490760 9 1 0 -1.863840 -2.501726 -0.107623 10 6 0 0.668169 -1.314023 -0.545443 11 6 0 0.668295 1.313718 -0.546022 12 1 0 -1.863577 2.501856 -0.108617 13 1 0 -3.922282 1.241555 0.490287 14 16 0 1.671719 -0.000049 0.137397 15 1 0 0.770028 2.275496 -0.011416 16 1 0 0.921168 1.555180 -1.595018 17 1 0 0.921030 -1.555982 -1.594327 18 8 0 2.998261 -0.000238 -0.430587 19 8 0 1.528279 0.000278 1.575663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404265 0.000000 3 C 2.407281 1.389531 0.000000 4 C 2.789809 2.441570 1.425496 0.000000 5 C 2.432107 2.827416 2.441571 1.389531 0.000000 6 C 1.394625 2.432108 2.789810 2.407281 1.404265 7 H 4.110098 2.766394 2.176598 3.350385 4.529967 8 H 1.089528 2.158666 3.392393 3.879067 3.417451 9 H 2.167029 1.088114 2.158425 3.433859 3.915508 10 C 3.815049 2.563895 1.494839 2.445481 3.742093 11 C 4.268410 3.742095 2.445481 1.494839 2.563894 12 H 3.416744 3.915508 3.433859 2.158425 1.088114 13 H 2.156216 3.417451 3.879067 3.392393 2.158666 14 S 4.742099 3.809445 2.528635 2.528629 3.809428 15 H 4.820794 4.529986 3.350395 2.176600 2.766391 16 H 4.887070 4.327820 3.027798 2.175468 3.151764 17 H 4.420931 3.151754 2.175469 3.027816 4.327845 18 O 6.091421 5.066729 3.759637 3.759635 5.066720 19 O 4.795377 4.038321 3.059969 3.059954 4.038282 6 7 8 9 10 6 C 0.000000 7 H 4.820776 0.000000 8 H 2.156215 4.830991 0.000000 9 H 3.416744 2.645120 2.487028 0.000000 10 C 4.268408 1.105066 4.706648 2.830794 0.000000 11 C 3.815050 3.630452 5.354998 4.600165 2.627740 12 H 2.167029 5.456017 4.313563 5.003582 4.600161 13 H 1.089528 5.885278 2.482526 4.313564 5.354993 14 S 4.742091 2.452202 5.741003 4.338041 1.788829 15 H 4.110105 4.551066 5.885301 5.456040 3.630455 16 H 4.420931 4.148321 5.969024 5.140729 3.065606 17 H 4.887087 1.746280 5.282595 3.295485 1.105731 18 O 6.091417 3.212434 7.091128 5.477388 2.677415 19 O 4.795356 2.875826 5.694542 4.538717 2.639368 11 12 13 14 15 11 C 0.000000 12 H 2.830790 0.000000 13 H 4.706649 2.487028 0.000000 14 S 1.788827 4.338014 5.740989 0.000000 15 H 1.105066 2.645102 4.830995 2.452202 0.000000 16 H 1.105731 3.295511 5.282600 2.446084 1.746280 17 H 3.065615 5.140761 5.969045 2.446084 4.148329 18 O 2.677414 5.477373 7.091120 1.443025 3.212428 19 O 2.639364 4.538654 5.694509 1.445401 2.875827 16 17 18 19 16 H 0.000000 17 H 3.111162 0.000000 18 O 2.844212 2.844208 0.000000 19 O 3.583228 3.583229 2.487144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571013 0.7256287 0.6484392 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7653186173 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 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) = -0.915578784741E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 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=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001057851 -0.000011473 -0.001800222 2 6 -0.000584256 0.000045871 -0.000119366 3 6 -0.000230009 0.000003827 0.001274000 4 6 -0.000230079 -0.000003080 0.001273947 5 6 -0.000584565 -0.000045825 -0.000119936 6 6 -0.001058058 0.000010754 -0.001800652 7 1 -0.000029224 0.000036406 0.000220160 8 1 -0.000108032 0.000004703 -0.000270700 9 1 -0.000048339 0.000003873 -0.000009593 10 6 -0.000258740 -0.000169288 0.001713295 11 6 -0.000258736 0.000170299 0.001713651 12 1 -0.000048388 -0.000003869 -0.000009679 13 1 -0.000108059 -0.000004824 -0.000270775 14 16 0.001428265 -0.000000090 0.000198062 15 1 -0.000029242 -0.000036320 0.000220253 16 1 -0.000051844 0.000109182 0.000168365 17 1 -0.000051866 -0.000109040 0.000168352 18 8 -0.000593476 -0.000000759 -0.002906956 19 8 0.003902498 -0.000000350 0.000357795 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902498 RMS 0.000893000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003717049 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.52315 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.024224 -0.697123 0.209140 2 6 0 -1.860214 -1.413502 -0.113070 3 6 0 -0.694352 -0.712723 -0.397018 4 6 0 -0.694282 0.712616 -0.397315 5 6 0 -1.860068 1.413629 -0.113634 6 6 0 -3.024150 0.697500 0.208868 7 1 0 0.767784 -2.273610 0.005073 8 1 0 -3.930775 -1.241021 0.472584 9 1 0 -1.867118 -2.501594 -0.108339 10 6 0 0.666631 -1.314975 -0.535529 11 6 0 0.666758 1.314676 -0.536106 12 1 0 -1.866859 2.501723 -0.109339 13 1 0 -3.930642 1.241597 0.472106 14 16 0 1.674709 -0.000049 0.137807 15 1 0 0.768010 2.273543 0.004066 16 1 0 0.917785 1.562884 -1.584110 17 1 0 0.917646 -1.563676 -1.583419 18 8 0 2.995760 -0.000241 -0.443213 19 8 0 1.545146 0.000276 1.577349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404257 0.000000 3 C 2.407483 1.389587 0.000000 4 C 2.789943 2.441428 1.425339 0.000000 5 C 2.432019 2.827131 2.441428 1.389587 0.000000 6 C 1.394622 2.432019 2.789944 2.407483 1.404257 7 H 4.111724 2.767691 2.176209 3.349194 4.529396 8 H 1.089524 2.158695 3.392601 3.879215 3.417404 9 H 2.166980 1.088124 2.158419 3.433685 3.915232 10 C 3.815585 2.563811 1.494714 2.445877 3.742657 11 C 4.269200 3.742660 2.445877 1.494713 2.563810 12 H 3.416656 3.915233 3.433686 2.158419 1.088124 13 H 2.156242 3.417404 3.879216 3.392601 2.158695 14 S 4.750892 3.815294 2.531085 2.531080 3.815279 15 H 4.821613 4.529413 3.349202 2.176211 2.767688 16 H 4.884958 4.328985 3.030934 2.174902 3.146592 17 H 4.416166 3.146583 2.174903 3.030950 4.329007 18 O 6.095196 5.068213 3.758549 3.758548 5.068206 19 O 4.820530 4.056200 3.069503 3.069489 4.056165 6 7 8 9 10 6 C 0.000000 7 H 4.821596 0.000000 8 H 2.156242 4.833349 0.000000 9 H 3.416656 2.647177 2.487005 0.000000 10 C 4.269198 1.105198 4.707218 2.830272 0.000000 11 C 3.815586 3.630273 5.355964 4.600807 2.629652 12 H 2.166980 5.455111 4.313528 5.003317 4.600804 13 H 1.089524 5.886425 2.482618 4.313528 5.355960 14 S 4.750885 2.451369 5.750960 4.343139 1.788472 15 H 4.111731 4.547153 5.886446 5.455132 3.630276 16 H 4.416165 4.155321 5.966608 5.143302 3.073219 17 H 4.884973 1.746360 5.276215 3.287926 1.105864 18 O 6.095192 3.214506 7.096133 5.478731 2.676171 19 O 4.820512 2.871742 5.722503 4.554607 2.639304 11 12 13 14 15 11 C 0.000000 12 H 2.830269 0.000000 13 H 4.707219 2.487005 0.000000 14 S 1.788471 4.343115 5.750948 0.000000 15 H 1.105198 2.647161 4.833353 2.451369 0.000000 16 H 1.105864 3.287950 5.276220 2.445545 1.746360 17 H 3.073227 5.143331 5.966627 2.445545 4.155328 18 O 2.676170 5.478719 7.096126 1.443177 3.214502 19 O 2.639300 4.554551 5.722473 1.445361 2.871742 16 17 18 19 16 H 0.000000 17 H 3.126560 0.000000 18 O 2.839539 2.839535 0.000000 19 O 3.581920 3.581921 2.487358 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604820 0.7236808 0.6465216 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6586476225 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 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) = -0.920086066274E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 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=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001001081 -0.000011668 -0.001743666 2 6 -0.000561164 0.000044981 -0.000127524 3 6 -0.000226550 0.000003901 0.001225216 4 6 -0.000226611 -0.000003206 0.001225164 5 6 -0.000561425 -0.000044945 -0.000128041 6 6 -0.001001259 0.000010986 -0.001744054 7 1 -0.000029122 0.000037075 0.000215935 8 1 -0.000101268 0.000004592 -0.000261294 9 1 -0.000046495 0.000003796 -0.000010787 10 6 -0.000252437 -0.000164684 0.001679029 11 6 -0.000252433 0.000165637 0.001679332 12 1 -0.000046536 -0.000003793 -0.000010866 13 1 -0.000101290 -0.000004706 -0.000261361 14 16 0.001359655 -0.000000080 0.000207653 15 1 -0.000029139 -0.000036991 0.000216018 16 1 -0.000049284 0.000107102 0.000166567 17 1 -0.000049305 -0.000106970 0.000166561 18 8 -0.000629173 -0.000000677 -0.002819272 19 8 0.003804918 -0.000000351 0.000325391 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804918 RMS 0.000866956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003821729 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.76747 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.030147 -0.697125 0.198833 2 6 0 -1.863475 -1.413359 -0.113873 3 6 0 -0.695580 -0.712640 -0.389809 4 6 0 -0.695510 0.712537 -0.390106 5 6 0 -1.863330 1.413486 -0.114441 6 6 0 -3.030074 0.697498 0.198558 7 1 0 0.765719 -2.271565 0.020727 8 1 0 -3.938888 -1.241070 0.454505 9 1 0 -1.870362 -2.501461 -0.109151 10 6 0 0.665086 -1.315930 -0.525524 11 6 0 0.665213 1.315636 -0.526099 12 1 0 -1.870106 2.501591 -0.110156 13 1 0 -3.938757 1.241639 0.454022 14 16 0 1.677636 -0.000049 0.138245 15 1 0 0.765945 2.271504 0.019725 16 1 0 0.914481 1.570683 -1.573021 17 1 0 0.914340 -1.571466 -1.572330 18 8 0 2.993033 -0.000244 -0.455828 19 8 0 1.562074 0.000275 1.578942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404243 0.000000 3 C 2.407684 1.389649 0.000000 4 C 2.790076 2.441286 1.425177 0.000000 5 C 2.431930 2.826845 2.441287 1.389649 0.000000 6 C 1.394624 2.431930 2.790077 2.407683 1.404243 7 H 4.113293 2.768988 2.175817 3.347960 4.528772 8 H 1.089521 2.158721 3.392808 3.879362 3.417355 9 H 2.166929 1.088134 2.158416 3.433511 3.914957 10 C 3.816066 2.563702 1.494587 2.446271 3.743206 11 C 4.269944 3.743208 2.446270 1.494587 2.563701 12 H 3.416570 3.914957 3.433511 2.158416 1.088134 13 H 2.156270 3.417355 3.879362 3.392808 2.158721 14 S 4.759497 3.821057 2.533532 2.533527 3.821044 15 H 4.822360 4.528787 3.347968 2.175819 2.768985 16 H 4.882879 4.330203 3.034115 2.174345 3.141401 17 H 4.411402 3.141393 2.174346 3.034130 4.330223 18 O 6.098600 5.069467 3.757358 3.757357 5.069462 19 O 4.845571 4.074109 3.079161 3.079148 4.074077 6 7 8 9 10 6 C 0.000000 7 H 4.822344 0.000000 8 H 2.156270 4.835640 0.000000 9 H 3.416571 2.649273 2.486984 0.000000 10 C 4.269941 1.105330 4.707721 2.829726 0.000000 11 C 3.816067 3.630032 5.356872 4.601436 2.631566 12 H 2.166929 5.454147 4.313492 5.003052 4.601434 13 H 1.089521 5.887482 2.482709 4.313492 5.356868 14 S 4.759490 2.450548 5.760686 4.348167 1.788124 15 H 4.113300 4.543069 5.887501 5.454165 3.630035 16 H 4.411401 4.162334 5.964227 5.145932 3.080906 17 H 4.882893 1.746441 5.269824 3.280297 1.105997 18 O 6.098597 3.216665 7.100697 5.479862 2.674925 19 O 4.845555 2.867659 5.750294 4.570553 2.639272 11 12 13 14 15 11 C 0.000000 12 H 2.829724 0.000000 13 H 4.707722 2.486985 0.000000 14 S 1.788123 4.348147 5.760675 0.000000 15 H 1.105330 2.649259 4.835644 2.450548 0.000000 16 H 1.105997 3.280318 5.269828 2.445003 1.746440 17 H 3.080913 5.145958 5.964244 2.445003 4.162341 18 O 2.674926 5.479853 7.100691 1.443327 3.216662 19 O 2.639268 4.570502 5.750267 1.445324 2.867658 16 17 18 19 16 H 0.000000 17 H 3.142149 0.000000 18 O 2.834839 2.834834 0.000000 19 O 3.580563 3.580565 2.487556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637346 0.7217718 0.6446470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5537242206 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 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) = -0.924461975528E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9973 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=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000946674 -0.000011754 -0.001688940 2 6 -0.000537886 0.000044099 -0.000133676 3 6 -0.000222385 0.000003785 0.001179037 4 6 -0.000222437 -0.000003137 0.001178983 5 6 -0.000538107 -0.000044070 -0.000134142 6 6 -0.000946826 0.000011104 -0.001689289 7 1 -0.000028929 0.000037756 0.000211711 8 1 -0.000094819 0.000004497 -0.000252306 9 1 -0.000044608 0.000003720 -0.000011686 10 6 -0.000245797 -0.000160492 0.001644675 11 6 -0.000245794 0.000161395 0.001644931 12 1 -0.000044643 -0.000003718 -0.000011757 13 1 -0.000094837 -0.000004605 -0.000252366 14 16 0.001293730 -0.000000070 0.000213671 15 1 -0.000028944 -0.000037673 0.000211785 16 1 -0.000046905 0.000105086 0.000164761 17 1 -0.000046924 -0.000104963 0.000164760 18 8 -0.000661531 -0.000000609 -0.002732165 19 8 0.003704316 -0.000000349 0.000292013 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704316 RMS 0.000841196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003940104 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.01178 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.035920 -0.697130 0.188545 2 6 0 -1.866693 -1.413216 -0.114733 3 6 0 -0.696819 -0.712556 -0.382658 4 6 0 -0.696750 0.712456 -0.382955 5 6 0 -1.866549 1.413344 -0.115303 6 6 0 -3.035848 0.697499 0.188269 7 1 0 0.763613 -2.269431 0.036561 8 1 0 -3.946764 -1.241119 0.436508 9 1 0 -1.873567 -2.501328 -0.110045 10 6 0 0.663535 -1.316888 -0.515428 11 6 0 0.663662 1.316600 -0.516002 12 1 0 -1.873313 2.501458 -0.111055 13 1 0 -3.946635 1.241680 0.436022 14 16 0 1.680500 -0.000050 0.138708 15 1 0 0.763837 2.269377 0.035564 16 1 0 0.911249 1.578582 -1.561750 17 1 0 0.911107 -1.579357 -1.561058 18 8 0 2.990084 -0.000247 -0.468428 19 8 0 1.579046 0.000273 1.580433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404225 0.000000 3 C 2.407883 1.389717 0.000000 4 C 2.790208 2.441146 1.425012 0.000000 5 C 2.431841 2.826560 2.441146 1.389716 0.000000 6 C 1.394628 2.431841 2.790209 2.407883 1.404225 7 H 4.114812 2.770289 2.175423 3.346685 4.528095 8 H 1.089517 2.158745 3.393015 3.879506 3.417303 9 H 2.166876 1.088144 2.158416 3.433335 3.914682 10 C 3.816497 2.563570 1.494460 2.446664 3.743740 11 C 4.270644 3.743742 2.446663 1.494460 2.563569 12 H 3.416486 3.914682 3.433335 2.158416 1.088144 13 H 2.156300 3.417303 3.879507 3.393015 2.158745 14 S 4.767916 3.826728 2.535969 2.535964 3.826717 15 H 4.823040 4.528109 3.346693 2.175425 2.770286 16 H 4.880834 4.331475 3.037344 2.173797 3.136188 17 H 4.406638 3.136181 2.173798 3.037357 4.331494 18 O 6.101638 5.070489 3.756062 3.756061 5.070485 19 O 4.870486 4.092023 3.088918 3.088907 4.091994 6 7 8 9 10 6 C 0.000000 7 H 4.823027 0.000000 8 H 2.156300 4.837875 0.000000 9 H 3.416487 2.651412 2.486965 0.000000 10 C 4.270641 1.105462 4.708162 2.829156 0.000000 11 C 3.816498 3.629729 5.357726 4.602054 2.633487 12 H 2.166876 5.453123 4.313457 5.002786 4.602052 13 H 1.089517 5.888454 2.482799 4.313457 5.357723 14 S 4.767911 2.449737 5.770186 4.353122 1.787785 15 H 4.114818 4.538808 5.888472 5.453139 3.629731 16 H 4.406637 4.169365 5.961883 5.148623 3.088673 17 H 4.880847 1.746523 5.263420 3.272595 1.106130 18 O 6.101635 3.218911 7.104825 5.480780 2.673683 19 O 4.870471 2.863569 5.777906 4.586530 2.639262 11 12 13 14 15 11 C 0.000000 12 H 2.829154 0.000000 13 H 4.708163 2.486965 0.000000 14 S 1.787784 4.353104 5.770176 0.000000 15 H 1.105462 2.651399 4.837878 2.449736 0.000000 16 H 1.106130 3.272614 5.263424 2.444460 1.746523 17 H 3.088679 5.148646 5.961898 2.444460 4.169370 18 O 2.673684 5.480773 7.104820 1.443476 3.218909 19 O 2.639258 4.586484 5.777881 1.445290 2.863567 16 17 18 19 16 H 0.000000 17 H 3.157940 0.000000 18 O 2.830125 2.830120 0.000000 19 O 3.579152 3.579153 2.487742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668669 0.7199026 0.6428151 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4506521797 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.928708487577E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 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=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000894467 -0.000011864 -0.001635805 2 6 -0.000514775 0.000043223 -0.000138166 3 6 -0.000217656 0.000003633 0.001135047 4 6 -0.000217703 -0.000003026 0.001134994 5 6 -0.000514963 -0.000043203 -0.000138586 6 6 -0.000894597 0.000011241 -0.001636117 7 1 -0.000028657 0.000038433 0.000207434 8 1 -0.000088665 0.000004416 -0.000243678 9 1 -0.000042707 0.000003647 -0.000012349 10 6 -0.000238939 -0.000156491 0.001610074 11 6 -0.000238935 0.000157349 0.001610289 12 1 -0.000042736 -0.000003646 -0.000012413 13 1 -0.000088681 -0.000004519 -0.000243731 14 16 0.001230369 -0.000000061 0.000216998 15 1 -0.000028671 -0.000038352 0.000207501 16 1 -0.000044682 0.000103071 0.000162914 17 1 -0.000044700 -0.000102956 0.000162918 18 8 -0.000690718 -0.000000553 -0.002645630 19 8 0.003601883 -0.000000344 0.000258308 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601883 RMS 0.000815754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004071929 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.25609 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.041545 -0.697136 0.178273 2 6 0 -1.869865 -1.413074 -0.115642 3 6 0 -0.698067 -0.712470 -0.375559 4 6 0 -0.697997 0.712374 -0.375857 5 6 0 -1.869723 1.413201 -0.116215 6 6 0 -3.041473 0.697501 0.177996 7 1 0 0.761467 -2.267206 0.052576 8 1 0 -3.954409 -1.241166 0.418585 9 1 0 -1.876727 -2.501196 -0.111009 10 6 0 0.661981 -1.317849 -0.505242 11 6 0 0.662107 1.317566 -0.505815 12 1 0 -1.876475 2.501326 -0.112023 13 1 0 -3.954281 1.241720 0.418094 14 16 0 1.683303 -0.000050 0.139189 15 1 0 0.761690 2.267159 0.051584 16 1 0 0.908086 1.586584 -1.550296 17 1 0 0.907942 -1.587351 -1.549603 18 8 0 2.986914 -0.000249 -0.481007 19 8 0 1.596051 0.000271 1.581814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404203 0.000000 3 C 2.408081 1.389789 0.000000 4 C 2.790340 2.441007 1.424844 0.000000 5 C 2.431751 2.826275 2.441007 1.389789 0.000000 6 C 1.394637 2.431751 2.790340 2.408081 1.404203 7 H 4.116287 2.771596 2.175027 3.345368 4.527366 8 H 1.089514 2.158767 3.393221 3.879649 3.417250 9 H 2.166822 1.088153 2.158418 3.433159 3.914407 10 C 3.816881 2.563415 1.494333 2.447057 3.744262 11 C 4.271304 3.744264 2.447057 1.494333 2.563415 12 H 3.416404 3.914407 3.433159 2.158418 1.088154 13 H 2.156331 3.417250 3.879649 3.393221 2.158767 14 S 4.776153 3.832307 2.538391 2.538387 3.832297 15 H 4.823659 4.527379 3.345375 2.175028 2.771594 16 H 4.878823 4.332804 3.040622 2.173259 3.130954 17 H 4.401873 3.130947 2.173260 3.040634 4.332821 18 O 6.104311 5.071278 3.754658 3.754658 5.071275 19 O 4.895263 4.109924 3.098756 3.098745 4.109898 6 7 8 9 10 6 C 0.000000 7 H 4.823647 0.000000 8 H 2.156331 4.840062 0.000000 9 H 3.416404 2.653597 2.486947 0.000000 10 C 4.271302 1.105594 4.708544 2.828563 0.000000 11 C 3.816882 3.629362 5.358530 4.602662 2.635415 12 H 2.166822 5.452039 4.313421 5.002522 4.602660 13 H 1.089514 5.889350 2.482887 4.313421 5.358528 14 S 4.776148 2.448935 5.779466 4.357998 1.787452 15 H 4.116292 4.534366 5.889366 5.452054 3.629364 16 H 4.401872 4.176410 5.959574 5.151376 3.096520 17 H 4.878835 1.746606 5.257001 3.264819 1.106263 18 O 6.104309 3.221245 7.108523 5.481481 2.672446 19 O 4.895250 2.859468 5.805332 4.602519 2.639267 11 12 13 14 15 11 C 0.000000 12 H 2.828561 0.000000 13 H 4.708545 2.486947 0.000000 14 S 1.787452 4.357982 5.779458 0.000000 15 H 1.105594 2.653586 4.840066 2.448935 0.000000 16 H 1.106263 3.264837 5.257005 2.443917 1.746606 17 H 3.096526 5.151397 5.959588 2.443917 4.176415 18 O 2.672448 5.481476 7.108520 1.443622 3.221244 19 O 2.639263 4.602477 5.805310 1.445260 2.859465 16 17 18 19 16 H 0.000000 17 H 3.173936 0.000000 18 O 2.825411 2.825405 0.000000 19 O 3.577681 3.577682 2.487917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698851 0.7180735 0.6410255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3495030472 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.932827552583E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9973 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=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000844389 -0.000011975 -0.001584059 2 6 -0.000491941 0.000042356 -0.000141317 3 6 -0.000212542 0.000003425 0.001092932 4 6 -0.000212582 -0.000002854 0.001092882 5 6 -0.000492099 -0.000042343 -0.000141694 6 6 -0.000844498 0.000011377 -0.001584340 7 1 -0.000028317 0.000039095 0.000203079 8 1 -0.000082790 0.000004346 -0.000235359 9 1 -0.000040809 0.000003575 -0.000012821 10 6 -0.000231943 -0.000152554 0.001575166 11 6 -0.000231939 0.000153372 0.001575346 12 1 -0.000040834 -0.000003575 -0.000012880 13 1 -0.000082803 -0.000004445 -0.000235407 14 16 0.001169456 -0.000000053 0.000218289 15 1 -0.000028331 -0.000039015 0.000203138 16 1 -0.000042596 0.000101018 0.000161009 17 1 -0.000042613 -0.000100910 0.000161016 18 8 -0.000716893 -0.000000507 -0.002559726 19 8 0.003498465 -0.000000335 0.000224745 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498465 RMS 0.000790654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004216293 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.50040 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.047023 -0.697143 0.168016 2 6 0 -1.872989 -1.412932 -0.116596 3 6 0 -0.699320 -0.712383 -0.368509 4 6 0 -0.699250 0.712291 -0.368807 5 6 0 -1.872847 1.413059 -0.117172 6 6 0 -3.046953 0.697504 0.167736 7 1 0 0.759285 -2.264888 0.068769 8 1 0 -3.961828 -1.241213 0.400726 9 1 0 -1.879839 -2.501064 -0.112035 10 6 0 0.660423 -1.318814 -0.494968 11 6 0 0.660550 1.318536 -0.495539 12 1 0 -1.879589 2.501194 -0.113053 13 1 0 -3.961701 1.241760 0.400232 14 16 0 1.686044 -0.000050 0.139687 15 1 0 0.759508 2.264848 0.067781 16 1 0 0.904986 1.594689 -1.538660 17 1 0 0.904841 -1.595448 -1.537965 18 8 0 2.983524 -0.000252 -0.493564 19 8 0 1.613080 0.000270 1.583078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404177 0.000000 3 C 2.408278 1.389866 0.000000 4 C 2.790470 2.440869 1.424674 0.000000 5 C 2.431661 2.825991 2.440869 1.389866 0.000000 6 C 1.394648 2.431661 2.790470 2.408278 1.404177 7 H 4.117725 2.772914 2.174629 3.344008 4.526587 8 H 1.089510 2.158786 3.393426 3.879790 3.417194 9 H 2.166766 1.088163 2.158422 3.432983 3.914133 10 C 3.817221 2.563240 1.494206 2.447451 3.744772 11 C 4.271928 3.744774 2.447451 1.494205 2.563240 12 H 3.416323 3.914133 3.432983 2.158422 1.088163 13 H 2.156364 3.417195 3.879790 3.393426 2.158786 14 S 4.784210 3.837790 2.540795 2.540792 3.837781 15 H 4.824222 4.526598 3.344014 2.174630 2.772913 16 H 4.876845 4.334189 3.043950 2.172731 3.125697 17 H 4.397107 3.125690 2.172732 3.043961 4.334204 18 O 6.106623 5.071833 3.753147 3.753147 5.071831 19 O 4.919894 4.127797 3.108659 3.108650 4.127774 6 7 8 9 10 6 C 0.000000 7 H 4.824211 0.000000 8 H 2.156364 4.842211 0.000000 9 H 3.416323 2.655832 2.486930 0.000000 10 C 4.271926 1.105726 4.708874 2.827947 0.000000 11 C 3.817222 3.628928 5.359289 4.603259 2.637350 12 H 2.166766 5.450894 4.313385 5.002258 4.603257 13 H 1.089510 5.890174 2.482973 4.313385 5.359286 14 S 4.784206 2.448143 5.788530 4.362792 1.787127 15 H 4.117729 4.529736 5.890188 5.450908 3.628930 16 H 4.397107 4.183466 5.957301 5.154193 3.104449 17 H 4.876856 1.746692 5.250569 3.256972 1.106395 18 O 6.106622 3.223668 7.111797 5.481964 2.671218 19 O 4.919882 2.855353 5.832567 4.618502 2.639283 11 12 13 14 15 11 C 0.000000 12 H 2.827946 0.000000 13 H 4.708874 2.486930 0.000000 14 S 1.787126 4.362779 5.788523 0.000000 15 H 1.105725 2.655822 4.842214 2.448142 0.000000 16 H 1.106395 3.256988 5.250572 2.443377 1.746692 17 H 3.104454 5.154212 5.957314 2.443377 4.183471 18 O 2.671220 5.481960 7.111794 1.443767 3.223668 19 O 2.639279 4.618465 5.832548 1.445234 2.855350 16 17 18 19 16 H 0.000000 17 H 3.190136 0.000000 18 O 2.820706 2.820700 0.000000 19 O 3.576146 3.576147 2.488083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727945 0.7162847 0.6392778 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2503256181 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.936821108308E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9973 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=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000796332 -0.000012087 -0.001533554 2 6 -0.000469512 0.000041498 -0.000143370 3 6 -0.000207136 0.000003201 0.001052442 4 6 -0.000207169 -0.000002663 0.001052392 5 6 -0.000469646 -0.000041490 -0.000143709 6 6 -0.000796426 0.000011512 -0.001533802 7 1 -0.000027921 0.000039734 0.000198633 8 1 -0.000077179 0.000004285 -0.000227309 9 1 -0.000038931 0.000003505 -0.000013143 10 6 -0.000224869 -0.000148613 0.001539943 11 6 -0.000224865 0.000149393 0.001540091 12 1 -0.000038951 -0.000003505 -0.000013194 13 1 -0.000077190 -0.000004379 -0.000227350 14 16 0.001110877 -0.000000045 0.000218033 15 1 -0.000027934 -0.000039655 0.000198687 16 1 -0.000040630 0.000098906 0.000159037 17 1 -0.000040647 -0.000098804 0.000159048 18 8 -0.000740213 -0.000000467 -0.002474539 19 8 0.003394673 -0.000000325 0.000191664 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394673 RMS 0.000765916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004372716 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.74472 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.052357 -0.697152 0.157769 2 6 0 -1.876062 -1.412790 -0.117591 3 6 0 -0.700577 -0.712295 -0.361503 4 6 0 -0.700507 0.712207 -0.361801 5 6 0 -1.875922 1.412918 -0.118169 6 6 0 -3.052287 0.697510 0.157488 7 1 0 0.757071 -2.262473 0.085138 8 1 0 -3.969024 -1.241259 0.382925 9 1 0 -1.882901 -2.500932 -0.113113 10 6 0 0.658864 -1.319781 -0.484606 11 6 0 0.658990 1.319509 -0.485176 12 1 0 -1.882652 2.501062 -0.114136 13 1 0 -3.968899 1.241799 0.382427 14 16 0 1.688724 -0.000050 0.140199 15 1 0 0.757292 2.262440 0.084154 16 1 0 0.901948 1.602893 -1.526842 17 1 0 0.901801 -1.603645 -1.526146 18 8 0 2.979918 -0.000254 -0.506092 19 8 0 1.630126 0.000268 1.584221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404148 0.000000 3 C 2.408473 1.389947 0.000000 4 C 2.790599 2.440733 1.424502 0.000000 5 C 2.431571 2.825708 2.440733 1.389946 0.000000 6 C 1.394662 2.431571 2.790599 2.408473 1.404148 7 H 4.119131 2.774247 2.174230 3.342605 4.525758 8 H 1.089507 2.158803 3.393630 3.879929 3.417137 9 H 2.166709 1.088173 2.158427 3.432807 3.913860 10 C 3.817522 2.563044 1.494079 2.447845 3.745271 11 C 4.272517 3.745272 2.447845 1.494079 2.563044 12 H 3.416244 3.913860 3.432807 2.158427 1.088173 13 H 2.156398 3.417138 3.879929 3.393630 2.158803 14 S 4.792089 3.843175 2.543179 2.543176 3.843167 15 H 4.824732 4.525768 3.342610 2.174231 2.774245 16 H 4.874901 4.335628 3.047327 2.172212 3.120418 17 H 4.392342 3.120413 2.172213 3.047336 4.335642 18 O 6.108577 5.072152 3.751526 3.751526 5.072151 19 O 4.944371 4.145631 3.118616 3.118607 4.145610 6 7 8 9 10 6 C 0.000000 7 H 4.824722 0.000000 8 H 2.156398 4.844330 0.000000 9 H 3.416244 2.658122 2.486915 0.000000 10 C 4.272515 1.105857 4.709153 2.827311 0.000000 11 C 3.817522 3.628426 5.360005 4.603847 2.639290 12 H 2.166709 5.449690 4.313350 5.001995 4.603846 13 H 1.089507 5.890933 2.483058 4.313350 5.360002 14 S 4.792085 2.447360 5.797382 4.367503 1.786809 15 H 4.119136 4.524914 5.890946 5.449702 3.628428 16 H 4.392341 4.190528 5.955064 5.157072 3.112455 17 H 4.874910 1.746779 5.244122 3.249054 1.106527 18 O 6.108576 3.226180 7.114650 5.482228 2.670001 19 O 4.944361 2.851224 5.859606 4.634469 2.639304 11 12 13 14 15 11 C 0.000000 12 H 2.827310 0.000000 13 H 4.709154 2.486915 0.000000 14 S 1.786808 4.367491 5.797376 0.000000 15 H 1.105857 2.658113 4.844332 2.447360 0.000000 16 H 1.106527 3.249068 5.244125 2.442841 1.746779 17 H 3.112459 5.157089 5.955075 2.442840 4.190532 18 O 2.670003 5.482226 7.114648 1.443909 3.226180 19 O 2.639300 4.634436 5.859589 1.445211 2.851221 16 17 18 19 16 H 0.000000 17 H 3.206538 0.000000 18 O 2.816020 2.816015 0.000000 19 O 3.574544 3.574546 2.488242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4755996 0.7145364 0.6375715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1531537513 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.940691087729E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 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=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000750281 -0.000012091 -0.001484144 2 6 -0.000447422 0.000040646 -0.000144563 3 6 -0.000201580 0.000002844 0.001013396 4 6 -0.000201611 -0.000002334 0.001013352 5 6 -0.000447534 -0.000040644 -0.000144865 6 6 -0.000750361 0.000011536 -0.001484366 7 1 -0.000027479 0.000040347 0.000194097 8 1 -0.000071818 0.000004230 -0.000219496 9 1 -0.000037080 0.000003435 -0.000013342 10 6 -0.000217755 -0.000144614 0.001504425 11 6 -0.000217750 0.000145362 0.001504548 12 1 -0.000037097 -0.000003436 -0.000013389 13 1 -0.000071827 -0.000004321 -0.000219533 14 16 0.001054530 -0.000000039 0.000216581 15 1 -0.000027491 -0.000040270 0.000194146 16 1 -0.000038770 0.000096731 0.000156999 17 1 -0.000038786 -0.000096635 0.000157012 18 8 -0.000760832 -0.000000435 -0.002390162 19 8 0.003290945 -0.000000313 0.000159303 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290945 RMS 0.000741552 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004541464 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.98903 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.057547 -0.697163 0.147533 2 6 0 -1.879083 -1.412650 -0.118623 3 6 0 -0.701836 -0.712207 -0.354538 4 6 0 -0.701767 0.712122 -0.354836 5 6 0 -1.878943 1.412777 -0.119203 6 6 0 -3.057478 0.697516 0.147251 7 1 0 0.754826 -2.259960 0.101678 8 1 0 -3.976003 -1.241304 0.365177 9 1 0 -1.885908 -2.500801 -0.114240 10 6 0 0.657303 -1.320751 -0.474158 11 6 0 0.657429 1.320484 -0.474728 12 1 0 -1.885661 2.500931 -0.115266 13 1 0 -3.975878 1.241837 0.364676 14 16 0 1.691345 -0.000050 0.140721 15 1 0 0.755046 2.259934 0.100698 16 1 0 0.898968 1.611196 -1.514843 17 1 0 0.898819 -1.611940 -1.514145 18 8 0 2.976095 -0.000256 -0.518590 19 8 0 1.647181 0.000267 1.585238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404115 0.000000 3 C 2.408667 1.390030 0.000000 4 C 2.790727 2.440599 1.424329 0.000000 5 C 2.431481 2.825427 2.440599 1.390030 0.000000 6 C 1.394679 2.431482 2.790727 2.408667 1.404115 7 H 4.120513 2.775597 2.173830 3.341158 4.524879 8 H 1.089504 2.158819 3.393833 3.880066 3.417079 9 H 2.166651 1.088182 2.158435 3.432631 3.913588 10 C 3.817784 2.562831 1.493952 2.448241 3.745760 11 C 4.273074 3.745761 2.448240 1.493952 2.562831 12 H 3.416165 3.913588 3.432631 2.158435 1.088182 13 H 2.156433 3.417079 3.880066 3.393833 2.158819 14 S 4.799791 3.848461 2.545538 2.545536 3.848454 15 H 4.825193 4.524888 3.341163 2.173831 2.775596 16 H 4.872989 4.337123 3.050751 2.171705 3.115119 17 H 4.387577 3.115114 2.171705 3.050760 4.337135 18 O 6.110175 5.072236 3.749795 3.749795 5.072235 19 O 4.968689 4.163414 3.128615 3.128607 4.163395 6 7 8 9 10 6 C 0.000000 7 H 4.825184 0.000000 8 H 2.156433 4.846425 0.000000 9 H 3.416165 2.660470 2.486900 0.000000 10 C 4.273072 1.105989 4.709386 2.826656 0.000000 11 C 3.817785 3.627852 5.360680 4.604426 2.641235 12 H 2.166651 5.448424 4.313314 5.001733 4.604425 13 H 1.089504 5.891631 2.483141 4.313314 5.360678 14 S 4.799787 2.446587 5.806025 4.372128 1.786497 15 H 4.120517 4.519894 5.891642 5.448435 3.627854 16 H 4.387576 4.197590 5.952862 5.160014 3.120535 17 H 4.872998 1.746868 5.237663 3.241067 1.106659 18 O 6.110174 3.228782 7.117086 5.482272 2.668797 19 O 4.968680 2.847082 5.886446 4.650407 2.639329 11 12 13 14 15 11 C 0.000000 12 H 2.826655 0.000000 13 H 4.709387 2.486900 0.000000 14 S 1.786496 4.372118 5.806019 0.000000 15 H 1.105989 2.660462 4.846427 2.446587 0.000000 16 H 1.106659 3.241081 5.237666 2.442308 1.746868 17 H 3.120539 5.160030 5.952872 2.442308 4.197594 18 O 2.668799 5.482270 7.117084 1.444048 3.228782 19 O 2.639326 4.650378 5.886431 1.445192 2.847079 16 17 18 19 16 H 0.000000 17 H 3.223136 0.000000 18 O 2.811362 2.811357 0.000000 19 O 3.572873 3.572874 2.488394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783041 0.7128285 0.6359063 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0580112650 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.944439423447E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 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=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000706088 -0.000012112 -0.001435761 2 6 -0.000425855 0.000039804 -0.000145020 3 6 -0.000195868 0.000002482 0.000975624 4 6 -0.000195894 -0.000002000 0.000975584 5 6 -0.000425951 -0.000039806 -0.000145289 6 6 -0.000706155 0.000011575 -0.001435959 7 1 -0.000026998 0.000040930 0.000189473 8 1 -0.000066695 0.000004181 -0.000211894 9 1 -0.000035265 0.000003367 -0.000013444 10 6 -0.000210635 -0.000140551 0.001468658 11 6 -0.000210630 0.000141269 0.001468761 12 1 -0.000035279 -0.000003368 -0.000013485 13 1 -0.000066702 -0.000004267 -0.000211927 14 16 0.001000328 -0.000000033 0.000214197 15 1 -0.000027009 -0.000040855 0.000189518 16 1 -0.000037003 0.000094487 0.000154896 17 1 -0.000037018 -0.000094395 0.000154911 18 8 -0.000778893 -0.000000408 -0.002306687 19 8 0.003187608 -0.000000300 0.000127844 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187608 RMS 0.000717574 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004723016 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.23334 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.062595 -0.697174 0.137307 2 6 0 -1.882050 -1.412510 -0.119690 3 6 0 -0.703097 -0.712119 -0.347612 4 6 0 -0.703028 0.712037 -0.347910 5 6 0 -1.881911 1.412637 -0.120272 6 6 0 -3.062526 0.697524 0.137023 7 1 0 0.752552 -2.257346 0.118386 8 1 0 -3.982767 -1.241348 0.347478 9 1 0 -1.888861 -2.500671 -0.115408 10 6 0 0.655742 -1.321722 -0.463626 11 6 0 0.655868 1.321460 -0.464195 12 1 0 -1.888615 2.500801 -0.116438 13 1 0 -3.982643 1.241874 0.346975 14 16 0 1.693906 -0.000050 0.141254 15 1 0 0.752773 2.257327 0.117409 16 1 0 0.896043 1.619594 -1.502663 17 1 0 0.895893 -1.620330 -1.501962 18 8 0 2.972057 -0.000258 -0.531053 19 8 0 1.664241 0.000265 1.586125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404080 0.000000 3 C 2.408859 1.390117 0.000000 4 C 2.790855 2.440466 1.424155 0.000000 5 C 2.431392 2.825147 2.440466 1.390117 0.000000 6 C 1.394697 2.431392 2.790855 2.408859 1.404080 7 H 4.121874 2.776969 2.173429 3.339667 4.523951 8 H 1.089501 2.158832 3.394034 3.880201 3.417019 9 H 2.166592 1.088192 2.158443 3.432455 3.913318 10 C 3.818012 2.562600 1.493827 2.448636 3.746238 11 C 4.273600 3.746239 2.448636 1.493827 2.562600 12 H 3.416089 3.913318 3.432456 2.158443 1.088192 13 H 2.156469 3.417020 3.880201 3.394034 2.158832 14 S 4.807317 3.853646 2.547872 2.547869 3.853640 15 H 4.825609 4.523959 3.339672 2.173430 2.776968 16 H 4.871112 4.338671 3.054222 2.171207 3.109801 17 H 4.382813 3.109797 2.171208 3.054230 4.338682 18 O 6.111418 5.072083 3.747953 3.747953 5.072083 19 O 4.992843 4.181138 3.138649 3.138642 4.181122 6 7 8 9 10 6 C 0.000000 7 H 4.825601 0.000000 8 H 2.156468 4.848503 0.000000 9 H 3.416089 2.662880 2.486886 0.000000 10 C 4.273599 1.106120 4.709577 2.825983 0.000000 11 C 3.818012 3.627203 5.361318 4.604996 2.643183 12 H 2.166592 5.447098 4.313278 5.001473 4.604995 13 H 1.089501 5.892272 2.483222 4.313278 5.361317 14 S 4.807314 2.445824 5.814461 4.376665 1.786192 15 H 4.121878 4.514673 5.892282 5.447108 3.627204 16 H 4.382813 4.204646 5.950697 5.163018 3.128687 17 H 4.871119 1.746958 5.231193 3.233016 1.106789 18 O 6.111417 3.231473 7.119108 5.482094 2.667608 19 O 4.992834 2.842929 5.913083 4.666308 2.639356 11 12 13 14 15 11 C 0.000000 12 H 2.825983 0.000000 13 H 4.709577 2.486886 0.000000 14 S 1.786191 4.376656 5.814456 0.000000 15 H 1.106120 2.662873 4.848505 2.445823 0.000000 16 H 1.106789 3.233028 5.231196 2.441781 1.746958 17 H 3.128690 5.163031 5.950706 2.441780 4.204649 18 O 2.667609 5.482093 7.119107 1.444185 3.231473 19 O 2.639353 4.666282 5.913069 1.445176 2.842926 16 17 18 19 16 H 0.000000 17 H 3.239924 0.000000 18 O 2.806738 2.806734 0.000000 19 O 3.571129 3.571131 2.488539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809113 0.7111609 0.6342816 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9649162778 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.948068050657E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9973 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=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000663711 -0.000012088 -0.001388318 2 6 -0.000404783 0.000038967 -0.000144888 3 6 -0.000190070 0.000002076 0.000939017 4 6 -0.000190092 -0.000001618 0.000938977 5 6 -0.000404863 -0.000038974 -0.000145126 6 6 -0.000663768 0.000011569 -0.001388496 7 1 -0.000026485 0.000041481 0.000184768 8 1 -0.000061801 0.000004136 -0.000204487 9 1 -0.000033491 0.000003300 -0.000013468 10 6 -0.000203532 -0.000136427 0.001432679 11 6 -0.000203526 0.000137118 0.001432762 12 1 -0.000033503 -0.000003301 -0.000013506 13 1 -0.000061807 -0.000004219 -0.000204516 14 16 0.000948169 -0.000000027 0.000211122 15 1 -0.000026495 -0.000041408 0.000184810 16 1 -0.000035326 0.000092179 0.000152728 17 1 -0.000035339 -0.000092092 0.000152744 18 8 -0.000794483 -0.000000385 -0.002224229 19 8 0.003084907 -0.000000287 0.000097427 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084907 RMS 0.000693988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004916465 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.47766 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.067502 -0.697186 0.127089 2 6 0 -1.884961 -1.412371 -0.120789 3 6 0 -0.704357 -0.712030 -0.340723 4 6 0 -0.704288 0.711951 -0.341022 5 6 0 -1.884823 1.412498 -0.121372 6 6 0 -3.067433 0.697532 0.126803 7 1 0 0.750253 -2.254628 0.135257 8 1 0 -3.989318 -1.241391 0.329826 9 1 0 -1.891757 -2.500542 -0.116615 10 6 0 0.654181 -1.322694 -0.453011 11 6 0 0.654308 1.322437 -0.453580 12 1 0 -1.891512 2.500672 -0.117648 13 1 0 -3.989195 1.241911 0.329320 14 16 0 1.696407 -0.000050 0.141795 15 1 0 0.750472 2.254616 0.134284 16 1 0 0.893172 1.628083 -1.490301 17 1 0 0.893022 -1.628813 -1.489599 18 8 0 2.967806 -0.000260 -0.543478 19 8 0 1.681300 0.000264 1.586880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404042 0.000000 3 C 2.409050 1.390207 0.000000 4 C 2.790981 2.440335 1.423981 0.000000 5 C 2.431302 2.824869 2.440335 1.390207 0.000000 6 C 1.394718 2.431302 2.790981 2.409050 1.404042 7 H 4.123220 2.778365 2.173029 3.338132 4.522975 8 H 1.089498 2.158843 3.394234 3.880335 3.416959 9 H 2.166532 1.088201 2.158453 3.432281 3.913050 10 C 3.818206 2.562354 1.493702 2.449033 3.746706 11 C 4.274098 3.746707 2.449032 1.493702 2.562354 12 H 3.416013 3.913050 3.432281 2.158453 1.088201 13 H 2.156505 3.416959 3.880335 3.394234 2.158843 14 S 4.814669 3.858730 2.550177 2.550175 3.858725 15 H 4.825983 4.522982 3.338135 2.173030 2.778364 16 H 4.869268 4.340271 3.057738 2.170720 3.104465 17 H 4.378053 3.104461 2.170720 3.057745 4.340281 18 O 6.112307 5.071693 3.745999 3.745999 5.071693 19 O 5.016826 4.198796 3.148710 3.148704 4.198782 6 7 8 9 10 6 C 0.000000 7 H 4.825976 0.000000 8 H 2.156505 4.850571 0.000000 9 H 3.416013 2.665357 2.486873 0.000000 10 C 4.274097 1.106251 4.709727 2.825295 0.000000 11 C 3.818207 3.626476 5.361921 4.605557 2.645131 12 H 2.166532 5.445711 4.313243 5.001215 4.605556 13 H 1.089498 5.892861 2.483302 4.313243 5.361919 14 S 4.814666 2.445071 5.822692 4.381113 1.785893 15 H 4.123223 4.509245 5.892870 5.445719 3.626477 16 H 4.378053 4.211688 5.948568 5.166081 3.136905 17 H 4.869275 1.747050 5.224715 3.224901 1.106918 18 O 6.112307 3.234254 7.120719 5.481694 2.666435 19 O 5.016819 2.838767 5.939512 4.682164 2.639383 11 12 13 14 15 11 C 0.000000 12 H 2.825294 0.000000 13 H 4.709728 2.486873 0.000000 14 S 1.785893 4.381105 5.822688 0.000000 15 H 1.106251 2.665350 4.850573 2.445071 0.000000 16 H 1.106918 3.224912 5.224717 2.441259 1.747050 17 H 3.136908 5.166094 5.948576 2.441258 4.211691 18 O 2.666436 5.481694 7.120718 1.444318 3.234254 19 O 2.639380 4.682141 5.939500 1.445163 2.838764 16 17 18 19 16 H 0.000000 17 H 3.256896 0.000000 18 O 2.802157 2.802152 0.000000 19 O 3.569312 3.569313 2.488679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834241 0.7095334 0.6326973 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8738804934 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.951578907682E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 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=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000623062 -0.000012073 -0.001341780 2 6 -0.000384280 0.000038139 -0.000144255 3 6 -0.000184193 0.000001663 0.000903464 4 6 -0.000184213 -0.000001226 0.000903431 5 6 -0.000384348 -0.000038150 -0.000144468 6 6 -0.000623111 0.000011571 -0.001341939 7 1 -0.000025946 0.000042000 0.000179990 8 1 -0.000057125 0.000004093 -0.000197253 9 1 -0.000031760 0.000003233 -0.000013427 10 6 -0.000196459 -0.000132227 0.001396548 11 6 -0.000196452 0.000132889 0.001396615 12 1 -0.000031770 -0.000003235 -0.000013459 13 1 -0.000057130 -0.000004174 -0.000197279 14 16 0.000897995 -0.000000023 0.000207472 15 1 -0.000025956 -0.000041927 0.000180027 16 1 -0.000033725 0.000089809 0.000150502 17 1 -0.000033738 -0.000089727 0.000150522 18 8 -0.000807762 -0.000000364 -0.002142840 19 8 0.002983034 -0.000000272 0.000068130 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983034 RMS 0.000670800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005124604 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.72197 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.072267 -0.697200 0.116879 2 6 0 -1.887817 -1.412233 -0.121917 3 6 0 -0.705616 -0.711941 -0.333869 4 6 0 -0.705548 0.711865 -0.334168 5 6 0 -1.887679 1.412361 -0.122502 6 6 0 -3.072199 0.697541 0.116592 7 1 0 0.747928 -2.251804 0.152288 8 1 0 -3.995659 -1.241433 0.312218 9 1 0 -1.894594 -2.500415 -0.117857 10 6 0 0.652621 -1.323665 -0.442315 11 6 0 0.652748 1.323413 -0.442883 12 1 0 -1.894350 2.500544 -0.118892 13 1 0 -3.995537 1.241946 0.311710 14 16 0 1.698848 -0.000050 0.142344 15 1 0 0.748147 2.251800 0.151318 16 1 0 0.890354 1.636662 -1.477760 17 1 0 0.890202 -1.637384 -1.477055 18 8 0 2.963341 -0.000263 -0.555862 19 8 0 1.698355 0.000262 1.587498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404001 0.000000 3 C 2.409238 1.390299 0.000000 4 C 2.791105 2.440206 1.423806 0.000000 5 C 2.431213 2.824594 2.440206 1.390299 0.000000 6 C 1.394741 2.431213 2.791105 2.409238 1.404001 7 H 4.124554 2.779788 2.172630 3.336551 4.521951 8 H 1.089495 2.158853 3.394433 3.880467 3.416897 9 H 2.166472 1.088210 2.158464 3.432108 3.912784 10 C 3.818370 2.562094 1.493578 2.449429 3.747164 11 C 4.274569 3.747165 2.449429 1.493578 2.562094 12 H 3.415940 3.912784 3.432108 2.158464 1.088210 13 H 2.156542 3.416897 3.880467 3.394433 2.158853 14 S 4.821847 3.863711 2.552453 2.552451 3.863706 15 H 4.826318 4.521958 3.336554 2.172631 2.779787 16 H 4.867459 4.341924 3.061298 2.170243 3.099113 17 H 4.373298 3.099110 2.170244 3.061304 4.341933 18 O 6.112845 5.071065 3.743931 3.743931 5.071065 19 O 5.040636 4.216381 3.158791 3.158786 4.216368 6 7 8 9 10 6 C 0.000000 7 H 4.826312 0.000000 8 H 2.156542 4.852633 0.000000 9 H 3.415940 2.667903 2.486860 0.000000 10 C 4.274569 1.106381 4.709840 2.824592 0.000000 11 C 3.818371 3.625667 5.362490 4.606110 2.647077 12 H 2.166472 5.444262 4.313207 5.000959 4.606109 13 H 1.089495 5.893401 2.483380 4.313207 5.362489 14 S 4.821845 2.444329 5.830721 4.385471 1.785601 15 H 4.124557 4.503604 5.893409 5.444270 3.625668 16 H 4.373298 4.218710 5.946477 5.169204 3.145186 17 H 4.867465 1.747144 5.218229 3.216727 1.107047 18 O 6.112845 3.237124 7.121921 5.481071 2.665279 19 O 5.040629 2.834597 5.965731 4.697968 2.639409 11 12 13 14 15 11 C 0.000000 12 H 2.824591 0.000000 13 H 4.709840 2.486860 0.000000 14 S 1.785601 4.385464 5.830717 0.000000 15 H 1.106381 2.667898 4.852635 2.444329 0.000000 16 H 1.107047 3.216736 5.218231 2.440743 1.747144 17 H 3.145189 5.169216 5.946484 2.440742 4.218712 18 O 2.665281 5.481071 7.121920 1.444449 3.237125 19 O 2.639407 4.697947 5.965720 1.445155 2.834595 16 17 18 19 16 H 0.000000 17 H 3.274046 0.000000 18 O 2.797622 2.797618 0.000000 19 O 3.567419 3.567420 2.488812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858450 0.7079460 0.6311529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7849146491 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.954973936953E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9972 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=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000584057 -0.000012104 -0.001296103 2 6 -0.000364409 0.000037321 -0.000143197 3 6 -0.000178240 0.000001295 0.000868897 4 6 -0.000178258 -0.000000881 0.000868862 5 6 -0.000364466 -0.000037333 -0.000143384 6 6 -0.000584099 0.000011617 -0.001296245 7 1 -0.000025386 0.000042481 0.000175144 8 1 -0.000052662 0.000004054 -0.000190187 9 1 -0.000030077 0.000003167 -0.000013334 10 6 -0.000189441 -0.000127983 0.001360302 11 6 -0.000189436 0.000128623 0.001360352 12 1 -0.000030085 -0.000003169 -0.000013363 13 1 -0.000052666 -0.000004132 -0.000190209 14 16 0.000849746 -0.000000017 0.000203384 15 1 -0.000025395 -0.000042412 0.000175181 16 1 -0.000032196 0.000087381 0.000148222 17 1 -0.000032208 -0.000087300 0.000148242 18 8 -0.000818802 -0.000000348 -0.002062615 19 8 0.002882136 -0.000000261 0.000040049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882136 RMS 0.000648014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005346348 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.96628 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.076893 -0.697214 0.106677 2 6 0 -1.890614 -1.412097 -0.123075 3 6 0 -0.706873 -0.711852 -0.327050 4 6 0 -0.706805 0.711780 -0.327349 5 6 0 -1.890477 1.412224 -0.123661 6 6 0 -3.076825 0.697552 0.106390 7 1 0 0.745580 -2.248872 0.169474 8 1 0 -4.001792 -1.241475 0.294653 9 1 0 -1.897371 -2.500288 -0.119131 10 6 0 0.651063 -1.324634 -0.431539 11 6 0 0.651189 1.324387 -0.432106 12 1 0 -1.897128 2.500417 -0.120169 13 1 0 -4.001671 1.241981 0.294143 14 16 0 1.701231 -0.000050 0.142898 15 1 0 0.745798 2.248875 0.168508 16 1 0 0.887588 1.645326 -1.465038 17 1 0 0.887434 -1.646041 -1.464331 18 8 0 2.958664 -0.000265 -0.568202 19 8 0 1.715400 0.000261 1.587978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403959 0.000000 3 C 2.409424 1.390393 0.000000 4 C 2.791229 2.440079 1.423632 0.000000 5 C 2.431125 2.824321 2.440079 1.390393 0.000000 6 C 1.394766 2.431125 2.791229 2.409424 1.403959 7 H 4.125880 2.781241 2.172231 3.334923 4.520880 8 H 1.089493 2.158861 3.394629 3.880597 3.416835 9 H 2.166411 1.088219 2.158476 3.431935 3.912521 10 C 3.818505 2.561820 1.493455 2.449824 3.747613 11 C 4.275015 3.747614 2.449824 1.493455 2.561820 12 H 3.415867 3.912521 3.431935 2.158476 1.088219 13 H 2.156579 3.416835 3.880597 3.394629 2.158861 14 S 4.828852 3.868588 2.554697 2.554696 3.868584 15 H 4.826617 4.520886 3.334927 2.172232 2.781240 16 H 4.865684 4.343628 3.064899 2.169777 3.093747 17 H 4.368550 3.093744 2.169777 3.064905 4.343636 18 O 6.113031 5.070199 3.741748 3.741748 5.070199 19 O 5.064266 4.233887 3.168887 3.168882 4.233876 6 7 8 9 10 6 C 0.000000 7 H 4.826611 0.000000 8 H 2.156579 4.854695 0.000000 9 H 3.415867 2.670523 2.486848 0.000000 10 C 4.275014 1.106511 4.709918 2.823876 0.000000 11 C 3.818506 3.624774 5.363027 4.606653 2.649021 12 H 2.166411 5.442752 4.313171 5.000705 4.606652 13 H 1.089493 5.893894 2.483456 4.313171 5.363026 14 S 4.828850 2.443598 5.838548 4.389736 1.785316 15 H 4.125882 4.497747 5.893901 5.442759 3.624775 16 H 4.368550 4.225704 5.944423 5.172386 3.153526 17 H 4.865690 1.747240 5.211740 3.208495 1.107174 18 O 6.113031 3.240084 7.122716 5.480225 2.664143 19 O 5.064261 2.830424 5.991735 4.713712 2.639433 11 12 13 14 15 11 C 0.000000 12 H 2.823876 0.000000 13 H 4.709919 2.486848 0.000000 14 S 1.785316 4.389730 5.838545 0.000000 15 H 1.106511 2.670518 4.854697 2.443598 0.000000 16 H 1.107174 3.208504 5.211742 2.440233 1.747240 17 H 3.153528 5.172396 5.944430 2.440233 4.225706 18 O 2.664144 5.480225 7.122716 1.444577 3.240085 19 O 2.639431 4.713694 5.991725 1.445149 2.830422 16 17 18 19 16 H 0.000000 17 H 3.291367 0.000000 18 O 2.793142 2.793138 0.000000 19 O 3.565448 3.565449 2.488940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881763 0.7063984 0.6296481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6980258320 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.958255083747E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 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=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000546738 -0.000012025 -0.001251240 2 6 -0.000345001 0.000036508 -0.000141814 3 6 -0.000172321 0.000000816 0.000835271 4 6 -0.000172335 -0.000000421 0.000835242 5 6 -0.000345050 -0.000036525 -0.000141979 6 6 -0.000546773 0.000011554 -0.001251364 7 1 -0.000024808 0.000042929 0.000170242 8 1 -0.000048402 0.000004017 -0.000183278 9 1 -0.000028442 0.000003103 -0.000013201 10 6 -0.000182485 -0.000123686 0.001323984 11 6 -0.000182477 0.000124303 0.001324025 12 1 -0.000028449 -0.000003105 -0.000013226 13 1 -0.000048406 -0.000004092 -0.000183297 14 16 0.000803360 -0.000000014 0.000198948 15 1 -0.000024817 -0.000042860 0.000170275 16 1 -0.000030733 0.000084899 0.000145892 17 1 -0.000030744 -0.000084822 0.000145912 18 8 -0.000827710 -0.000000332 -0.001983605 19 8 0.002782333 -0.000000248 0.000013215 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782333 RMS 0.000625632 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005583320 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.21060 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.081379 -0.697229 0.096484 2 6 0 -1.893354 -1.411962 -0.124260 3 6 0 -0.708127 -0.711763 -0.320264 4 6 0 -0.708058 0.711694 -0.320564 5 6 0 -1.893217 1.412089 -0.124848 6 6 0 -3.081311 0.697563 0.096195 7 1 0 0.743210 -2.245829 0.186812 8 1 0 -4.007719 -1.241516 0.277131 9 1 0 -1.900088 -2.500162 -0.120435 10 6 0 0.649506 -1.325600 -0.420684 11 6 0 0.649633 1.325358 -0.421251 12 1 0 -1.899845 2.500292 -0.121476 13 1 0 -4.007598 1.242015 0.276619 14 16 0 1.703554 -0.000050 0.143459 15 1 0 0.743427 2.245839 0.185848 16 1 0 0.884871 1.654071 -1.452135 17 1 0 0.884717 -1.654780 -1.451425 18 8 0 2.953776 -0.000267 -0.580495 19 8 0 1.732432 0.000259 1.588318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403914 0.000000 3 C 2.409609 1.390489 0.000000 4 C 2.791351 2.439954 1.423457 0.000000 5 C 2.431036 2.824051 2.439954 1.390489 0.000000 6 C 1.394792 2.431036 2.791351 2.409609 1.403914 7 H 4.127202 2.782726 2.171834 3.333250 4.519761 8 H 1.089490 2.158867 3.394824 3.880725 3.416771 9 H 2.166350 1.088228 2.158489 3.431765 3.912260 10 C 3.818614 2.561535 1.493334 2.450219 3.748053 11 C 4.275436 3.748054 2.450219 1.493334 2.561535 12 H 3.415796 3.912260 3.431765 2.158489 1.088228 13 H 2.156617 3.416771 3.880725 3.394824 2.158867 14 S 4.835685 3.873360 2.556908 2.556907 3.873356 15 H 4.826880 4.519766 3.333252 2.171834 2.782726 16 H 4.863946 4.345382 3.068542 2.169321 3.088369 17 H 4.363810 3.088366 2.169321 3.068547 4.345389 18 O 6.112867 5.069093 3.739449 3.739450 5.069093 19 O 5.087714 4.251307 3.178992 3.178988 4.251298 6 7 8 9 10 6 C 0.000000 7 H 4.826875 0.000000 8 H 2.156617 4.856761 0.000000 9 H 3.415796 2.673221 2.486837 0.000000 10 C 4.275435 1.106640 4.709964 2.823150 0.000000 11 C 3.818614 3.623793 5.363535 4.607187 2.650959 12 H 2.166350 5.441180 4.313136 5.000454 4.607187 13 H 1.089490 5.894344 2.483531 4.313136 5.363534 14 S 4.835683 2.442880 5.846174 4.393909 1.785037 15 H 4.127204 4.491668 5.894351 5.441187 3.623794 16 H 4.363810 4.232663 5.942409 5.175624 3.161919 17 H 4.863951 1.747337 5.205250 3.200210 1.107299 18 O 6.112867 3.243133 7.123106 5.479154 2.663026 19 O 5.087709 2.826250 6.017521 4.729392 2.639455 11 12 13 14 15 11 C 0.000000 12 H 2.823149 0.000000 13 H 4.709965 2.486837 0.000000 14 S 1.785037 4.393904 5.846171 0.000000 15 H 1.106640 2.673216 4.856763 2.442880 0.000000 16 H 1.107299 3.200217 5.205251 2.439730 1.747337 17 H 3.161921 5.175633 5.942415 2.439730 4.232665 18 O 2.663028 5.479154 7.123106 1.444702 3.243134 19 O 2.639452 4.729376 6.017513 1.445147 2.826248 16 17 18 19 16 H 0.000000 17 H 3.308851 0.000000 18 O 2.788720 2.788716 0.000000 19 O 3.563398 3.563399 2.489062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904201 0.7048906 0.6281828 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6132204452 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.961424295838E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9972 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=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000510978 -0.000011973 -0.001207191 2 6 -0.000326217 0.000035706 -0.000140127 3 6 -0.000166375 0.000000363 0.000802531 4 6 -0.000166389 0.000000014 0.000802501 5 6 -0.000326256 -0.000035726 -0.000140268 6 6 -0.000511007 0.000011516 -0.001207301 7 1 -0.000024215 0.000043337 0.000165288 8 1 -0.000044341 0.000003981 -0.000176519 9 1 -0.000026857 0.000003038 -0.000013032 10 6 -0.000175600 -0.000119356 0.001287636 11 6 -0.000175594 0.000119951 0.001287668 12 1 -0.000026863 -0.000003041 -0.000013054 13 1 -0.000044343 -0.000004053 -0.000176536 14 16 0.000758785 -0.000000010 0.000194236 15 1 -0.000024224 -0.000043271 0.000165319 16 1 -0.000029334 0.000082369 0.000143513 17 1 -0.000029345 -0.000082295 0.000143535 18 8 -0.000834567 -0.000000317 -0.001905870 19 8 0.002683722 -0.000000236 -0.000012330 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683722 RMS 0.000603657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005836292 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.45491 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.085725 -0.697244 0.086299 2 6 0 -1.896033 -1.411829 -0.125471 3 6 0 -0.709376 -0.711675 -0.313512 4 6 0 -0.709308 0.711609 -0.313812 5 6 0 -1.895896 1.411956 -0.126060 6 6 0 -3.085657 0.697575 0.086010 7 1 0 0.740819 -2.242672 0.204297 8 1 0 -4.013442 -1.241555 0.259650 9 1 0 -1.902742 -2.500038 -0.121767 10 6 0 0.647952 -1.326563 -0.409751 11 6 0 0.648078 1.326326 -0.410318 12 1 0 -1.902501 2.500167 -0.122810 13 1 0 -4.013321 1.242048 0.259136 14 16 0 1.705819 -0.000051 0.144024 15 1 0 0.741035 2.242690 0.203336 16 1 0 0.882204 1.662896 -1.439052 17 1 0 0.882048 -1.663597 -1.438339 18 8 0 2.948677 -0.000269 -0.592739 19 8 0 1.749448 0.000258 1.588515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403868 0.000000 3 C 2.409791 1.390586 0.000000 4 C 2.791472 2.439831 1.423284 0.000000 5 C 2.430949 2.823784 2.439831 1.390586 0.000000 6 C 1.394819 2.430949 2.791472 2.409791 1.403868 7 H 4.128524 2.784247 2.171438 3.331528 4.518596 8 H 1.089488 2.158873 3.395016 3.880852 3.416708 9 H 2.166288 1.088237 2.158502 3.431595 3.912002 10 C 3.818697 2.561239 1.493214 2.450613 3.748484 11 C 4.275834 3.748484 2.450613 1.493214 2.561239 12 H 3.415727 3.912002 3.431595 2.158502 1.088237 13 H 2.156655 3.416708 3.880852 3.395016 2.158873 14 S 4.842345 3.878025 2.559085 2.559084 3.878023 15 H 4.827111 4.518600 3.331531 2.171439 2.784247 16 H 4.862244 4.347186 3.072223 2.168876 3.082980 17 H 4.359081 3.082977 2.168876 3.072227 4.347192 18 O 6.112354 5.067746 3.737033 3.737034 5.067746 19 O 5.110975 4.268638 3.189102 3.189098 4.268629 6 7 8 9 10 6 C 0.000000 7 H 4.827107 0.000000 8 H 2.156655 4.858836 0.000000 9 H 3.415727 2.675999 2.486827 0.000000 10 C 4.275833 1.106768 4.709980 2.822414 0.000000 11 C 3.818698 3.622720 5.364014 4.607712 2.652889 12 H 2.166288 5.439546 4.313101 5.000206 4.607712 13 H 1.089488 5.894754 2.483603 4.313101 5.364013 14 S 4.842343 2.442173 5.853601 4.397988 1.784765 15 H 4.128525 4.485363 5.894759 5.439552 3.622721 16 H 4.359081 4.239581 5.940435 5.178918 3.170362 17 H 4.862249 1.747435 5.198760 3.191874 1.107424 18 O 6.112354 3.246271 7.123093 5.477858 2.661931 19 O 5.110970 2.822079 6.043086 4.745002 2.639473 11 12 13 14 15 11 C 0.000000 12 H 2.822414 0.000000 13 H 4.709980 2.486827 0.000000 14 S 1.784765 4.397984 5.853599 0.000000 15 H 1.106768 2.675995 4.858837 2.442173 0.000000 16 H 1.107424 3.191880 5.198762 2.439234 1.747435 17 H 3.170364 5.178925 5.940441 2.439234 4.239583 18 O 2.661932 5.477859 7.123093 1.444824 3.246272 19 O 2.639471 4.744988 6.043078 1.445149 2.822077 16 17 18 19 16 H 0.000000 17 H 3.326493 0.000000 18 O 2.784362 2.784359 0.000000 19 O 3.561269 3.561270 2.489179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925784 0.7034223 0.6267565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5305037423 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.964483521522E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9972 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=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000476755 -0.000011908 -0.001163936 2 6 -0.000308016 0.000034914 -0.000138182 3 6 -0.000160443 -0.000000098 0.000770642 4 6 -0.000160454 0.000000459 0.000770618 5 6 -0.000308049 -0.000034935 -0.000138304 6 6 -0.000476780 0.000011466 -0.001164034 7 1 -0.000023612 0.000043708 0.000160289 8 1 -0.000040470 0.000003946 -0.000169905 9 1 -0.000025323 0.000002975 -0.000012834 10 6 -0.000168797 -0.000115001 0.001251295 11 6 -0.000168790 0.000115575 0.001251317 12 1 -0.000025328 -0.000002978 -0.000012855 13 1 -0.000040473 -0.000004016 -0.000169920 14 16 0.000715973 -0.000000006 0.000189308 15 1 -0.000023619 -0.000043643 0.000160319 16 1 -0.000027995 0.000079795 0.000141091 17 1 -0.000028005 -0.000079724 0.000141112 18 8 -0.000839452 -0.000000304 -0.001829460 19 8 0.002586385 -0.000000225 -0.000036560 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586385 RMS 0.000582090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006106215 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.69922 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089933 -0.697261 0.076123 2 6 0 -1.898652 -1.411697 -0.126707 3 6 0 -0.710620 -0.711587 -0.306792 4 6 0 -0.710552 0.711524 -0.307092 5 6 0 -1.898515 1.411824 -0.127297 6 6 0 -3.089865 0.697587 0.075833 7 1 0 0.738407 -2.239400 0.221926 8 1 0 -4.018961 -1.241594 0.242210 9 1 0 -1.905334 -2.499916 -0.123126 10 6 0 0.646400 -1.327521 -0.398743 11 6 0 0.646527 1.327289 -0.399310 12 1 0 -1.905093 2.500045 -0.124171 13 1 0 -4.018841 1.242080 0.241695 14 16 0 1.708024 -0.000051 0.144594 15 1 0 0.738623 2.239425 0.220967 16 1 0 0.879586 1.671795 -1.425788 17 1 0 0.879429 -1.672489 -1.425073 18 8 0 2.943367 -0.000271 -0.604930 19 8 0 1.766444 0.000257 1.588566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403820 0.000000 3 C 2.409970 1.390684 0.000000 4 C 2.791591 2.439710 1.423111 0.000000 5 C 2.430862 2.823521 2.439710 1.390684 0.000000 6 C 1.394848 2.430862 2.791591 2.409970 1.403820 7 H 4.129847 2.785806 2.171045 3.329759 4.517383 8 H 1.089485 2.158876 3.395207 3.880976 3.416643 9 H 2.166227 1.088245 2.158517 3.431427 3.911748 10 C 3.818757 2.560933 1.493096 2.451005 3.748905 11 C 4.276210 3.748905 2.451005 1.493096 2.560933 12 H 3.415659 3.911748 3.431427 2.158517 1.088245 13 H 2.156693 3.416643 3.880976 3.395207 2.158876 14 S 4.848833 3.882584 2.561225 2.561224 3.882582 15 H 4.827312 4.517387 3.329761 2.171045 2.785805 16 H 4.860580 4.349038 3.075942 2.168442 3.077582 17 H 4.354364 3.077580 2.168442 3.075946 4.349044 18 O 6.111491 5.066158 3.734498 3.734499 5.066159 19 O 5.134044 4.285872 3.199211 3.199208 4.285865 6 7 8 9 10 6 C 0.000000 7 H 4.827308 0.000000 8 H 2.156693 4.860924 0.000000 9 H 3.415659 2.678861 2.486818 0.000000 10 C 4.276209 1.106896 4.709968 2.821670 0.000000 11 C 3.818758 3.621553 5.364465 4.608229 2.654810 12 H 2.166227 5.437850 4.313066 4.999961 4.608228 13 H 1.089485 5.895125 2.483674 4.313066 5.364465 14 S 4.848832 2.441480 5.860829 4.401972 1.784500 15 H 4.129849 4.478826 5.895130 5.437855 3.621554 16 H 4.354364 4.246450 5.938503 5.182266 3.178851 17 H 4.860584 1.747535 5.192276 3.183490 1.107546 18 O 6.111492 3.249498 7.122678 5.476336 2.660857 19 O 5.134041 2.817912 6.068425 4.760537 2.639487 11 12 13 14 15 11 C 0.000000 12 H 2.821670 0.000000 13 H 4.709968 2.486818 0.000000 14 S 1.784499 4.401969 5.860827 0.000000 15 H 1.106896 2.678858 4.860925 2.441480 0.000000 16 H 1.107546 3.183496 5.192277 2.438745 1.747535 17 H 3.178852 5.182272 5.938507 2.438745 4.246451 18 O 2.660858 5.476337 7.122678 1.444942 3.249498 19 O 2.639485 4.760525 6.068419 1.445154 2.817911 16 17 18 19 16 H 0.000000 17 H 3.344284 0.000000 18 O 2.780072 2.780070 0.000000 19 O 3.559058 3.559058 2.489291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946531 0.7019936 0.6253691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4498801722 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.967434708275E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 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=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000444027 -0.000011835 -0.001121468 2 6 -0.000290403 0.000034132 -0.000136013 3 6 -0.000154534 -0.000000566 0.000739579 4 6 -0.000154544 0.000000910 0.000739558 5 6 -0.000290431 -0.000034155 -0.000136121 6 6 -0.000444048 0.000011407 -0.001121553 7 1 -0.000022998 0.000044038 0.000155252 8 1 -0.000036786 0.000003912 -0.000163434 9 1 -0.000023840 0.000002913 -0.000012614 10 6 -0.000162081 -0.000110632 0.001214991 11 6 -0.000162074 0.000111186 0.001215007 12 1 -0.000023844 -0.000002915 -0.000012630 13 1 -0.000036787 -0.000003979 -0.000163446 14 16 0.000674884 -0.000000004 0.000184208 15 1 -0.000023005 -0.000043975 0.000155281 16 1 -0.000026712 0.000077181 0.000138626 17 1 -0.000026723 -0.000077112 0.000138648 18 8 -0.000842440 -0.000000292 -0.001754409 19 8 0.002490392 -0.000000214 -0.000059463 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490392 RMS 0.000560931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006394500 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.94354 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.094002 -0.697278 0.065956 2 6 0 -1.901209 -1.411567 -0.127968 3 6 0 -0.711859 -0.711500 -0.300103 4 6 0 -0.711790 0.711440 -0.300403 5 6 0 -1.901073 1.411694 -0.128559 6 6 0 -3.093934 0.697600 0.065665 7 1 0 0.735977 -2.236010 0.239693 8 1 0 -4.024279 -1.241632 0.224812 9 1 0 -1.907862 -2.499795 -0.124510 10 6 0 0.644852 -1.328473 -0.387660 11 6 0 0.644979 1.328246 -0.388227 12 1 0 -1.907622 2.499924 -0.125556 13 1 0 -4.024159 1.242111 0.224295 14 16 0 1.710171 -0.000051 0.145168 15 1 0 0.736192 2.236043 0.238737 16 1 0 0.877016 1.680765 -1.412344 17 1 0 0.876857 -1.681452 -1.411625 18 8 0 2.937847 -0.000273 -0.617065 19 8 0 1.783416 0.000255 1.588472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403770 0.000000 3 C 2.410147 1.390783 0.000000 4 C 2.791708 2.439592 1.422940 0.000000 5 C 2.430777 2.823261 2.439592 1.390783 0.000000 6 C 1.394878 2.430777 2.791708 2.410147 1.403770 7 H 4.131176 2.787405 2.170654 3.327941 4.516124 8 H 1.089483 2.158879 3.395394 3.881098 3.416579 9 H 2.166166 1.088254 2.158531 3.431262 3.911497 10 C 3.818796 2.560619 1.492979 2.451395 3.749317 11 C 4.276564 3.749317 2.451395 1.492979 2.560619 12 H 3.415592 3.911497 3.431262 2.158531 1.088254 13 H 2.156732 3.416579 3.881098 3.395394 2.158879 14 S 4.855149 3.887035 2.563328 2.563327 3.887033 15 H 4.827484 4.516128 3.327943 2.170654 2.787404 16 H 4.858954 4.350939 3.079696 2.168019 3.072178 17 H 4.349663 3.072176 2.168019 3.079700 4.350943 18 O 6.110281 5.064329 3.731844 3.731844 5.064329 19 O 5.156919 4.303007 3.209316 3.209313 4.303000 6 7 8 9 10 6 C 0.000000 7 H 4.827481 0.000000 8 H 2.156732 4.863028 0.000000 9 H 3.415592 2.681811 2.486809 0.000000 10 C 4.276564 1.107022 4.709930 2.820921 0.000000 11 C 3.818796 3.620288 5.364891 4.608735 2.656719 12 H 2.166166 5.436091 4.313031 4.999719 4.608735 13 H 1.089483 5.895460 2.483743 4.313031 5.364890 14 S 4.855148 2.440800 5.867860 4.405861 1.784241 15 H 4.131177 4.472053 5.895464 5.436095 3.620288 16 H 4.349663 4.253262 5.936613 5.185667 3.187379 17 H 4.858957 1.747636 5.185798 3.175061 1.107667 18 O 6.110281 3.252812 7.121862 5.474588 2.659806 19 O 5.156916 2.813755 6.093535 4.775991 2.639497 11 12 13 14 15 11 C 0.000000 12 H 2.820921 0.000000 13 H 4.709931 2.486809 0.000000 14 S 1.784241 4.405858 5.867858 0.000000 15 H 1.107022 2.681808 4.863028 2.440800 0.000000 16 H 1.107667 3.175067 5.185799 2.438264 1.747636 17 H 3.187381 5.185673 5.936617 2.438263 4.253264 18 O 2.659807 5.474589 7.121862 1.445057 3.252813 19 O 2.639495 4.775981 6.093530 1.445161 2.813753 16 17 18 19 16 H 0.000000 17 H 3.362217 0.000000 18 O 2.775857 2.775854 0.000000 19 O 3.556764 3.556764 2.489399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966460 0.7006042 0.6240204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3713535643 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.970279800353E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 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=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000412756 -0.000011752 -0.001079780 2 6 -0.000273375 0.000033361 -0.000133649 3 6 -0.000148663 -0.000001040 0.000709319 4 6 -0.000148670 0.000001368 0.000709303 5 6 -0.000273398 -0.000033385 -0.000133740 6 6 -0.000412773 0.000011338 -0.001079855 7 1 -0.000022376 0.000044328 0.000150184 8 1 -0.000033282 0.000003880 -0.000157100 9 1 -0.000022408 0.000002851 -0.000012372 10 6 -0.000155460 -0.000106258 0.001178757 11 6 -0.000155454 0.000106793 0.001178767 12 1 -0.000022412 -0.000002854 -0.000012386 13 1 -0.000033283 -0.000003945 -0.000157111 14 16 0.000635477 -0.000000002 0.000178975 15 1 -0.000022383 -0.000044266 0.000150211 16 1 -0.000025486 0.000074532 0.000136122 17 1 -0.000025495 -0.000074466 0.000136144 18 8 -0.000843603 -0.000000279 -0.001680756 19 8 0.002395799 -0.000000203 -0.000081034 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395799 RMS 0.000540180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006702241 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.18785 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.097933 -0.697295 0.055798 2 6 0 -1.903703 -1.411439 -0.129252 3 6 0 -0.713090 -0.711413 -0.293446 4 6 0 -0.713022 0.711356 -0.293746 5 6 0 -1.903568 1.411565 -0.129844 6 6 0 -3.097865 0.697614 0.055507 7 1 0 0.733528 -2.232499 0.257594 8 1 0 -4.029396 -1.241669 0.207455 9 1 0 -1.910326 -2.499676 -0.125918 10 6 0 0.643307 -1.329418 -0.376504 11 6 0 0.643434 1.329196 -0.377070 12 1 0 -1.910085 2.499804 -0.126966 13 1 0 -4.029276 1.242141 0.206937 14 16 0 1.712258 -0.000051 0.145745 15 1 0 0.733743 2.232540 0.256641 16 1 0 0.874493 1.689802 -1.398718 17 1 0 0.874333 -1.690483 -1.397997 18 8 0 2.932118 -0.000275 -0.629143 19 8 0 1.800361 0.000254 1.588229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403720 0.000000 3 C 2.410321 1.390883 0.000000 4 C 2.791824 2.439476 1.422770 0.000000 5 C 2.430692 2.823004 2.439476 1.390883 0.000000 6 C 1.394909 2.430692 2.791824 2.410321 1.403720 7 H 4.132513 2.789046 2.170265 3.326074 4.514819 8 H 1.089480 2.158880 3.395580 3.881218 3.416514 9 H 2.166104 1.088262 2.158547 3.431098 3.911249 10 C 3.818814 2.560298 1.492863 2.451782 3.749720 11 C 4.276899 3.749720 2.451782 1.492863 2.560298 12 H 3.415527 3.911249 3.431098 2.158547 1.088262 13 H 2.156770 3.416514 3.881218 3.395580 2.158880 14 S 4.861293 3.891377 2.565392 2.565391 3.891376 15 H 4.827629 4.514822 3.326076 2.170266 2.789046 16 H 4.857367 4.352886 3.083485 2.167607 3.066770 17 H 4.344979 3.066768 2.167608 3.083488 4.352890 18 O 6.108722 5.062257 3.729068 3.729069 5.062257 19 O 5.179595 4.320036 3.219411 3.219409 4.320031 6 7 8 9 10 6 C 0.000000 7 H 4.827627 0.000000 8 H 2.156770 4.865152 0.000000 9 H 3.415527 2.684851 2.486801 0.000000 10 C 4.276899 1.107148 4.709869 2.820166 0.000000 11 C 3.818814 3.618921 5.365292 4.609233 2.658614 12 H 2.166104 5.434269 4.312997 4.999480 4.609233 13 H 1.089480 5.895761 2.483811 4.312997 5.365292 14 S 4.861292 2.440133 5.874693 4.409653 1.783989 15 H 4.132514 4.465039 5.895765 5.434272 3.618922 16 H 4.344978 4.260011 5.934766 5.189120 3.195944 17 H 4.857370 1.747739 5.179331 3.166592 1.107786 18 O 6.108723 3.256214 7.120648 5.472614 2.658778 19 O 5.179592 2.809610 6.118413 4.791362 2.639503 11 12 13 14 15 11 C 0.000000 12 H 2.820166 0.000000 13 H 4.709869 2.486801 0.000000 14 S 1.783989 4.409650 5.874691 0.000000 15 H 1.107148 2.684849 4.865153 2.440133 0.000000 16 H 1.107786 3.166596 5.179332 2.437790 1.747739 17 H 3.195946 5.189125 5.934769 2.437790 4.260012 18 O 2.658779 5.472615 7.120649 1.445168 3.256214 19 O 2.639502 4.791353 6.118409 1.445172 2.809609 16 17 18 19 16 H 0.000000 17 H 3.380285 0.000000 18 O 2.771719 2.771717 0.000000 19 O 3.554386 3.554387 2.489501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985590 0.6992540 0.6227102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2949276748 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.973020736924E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 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=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382920 -0.000011632 -0.001038867 2 6 -0.000256905 0.000032596 -0.000131113 3 6 -0.000142852 -0.000001537 0.000679846 4 6 -0.000142858 0.000001851 0.000679830 5 6 -0.000256924 -0.000032623 -0.000131190 6 6 -0.000382934 0.000011232 -0.001038934 7 1 -0.000021747 0.000044575 0.000145088 8 1 -0.000029958 0.000003846 -0.000150902 9 1 -0.000021026 0.000002791 -0.000012111 10 6 -0.000148943 -0.000101893 0.001142622 11 6 -0.000148936 0.000102408 0.001142625 12 1 -0.000021029 -0.000002794 -0.000012124 13 1 -0.000029959 -0.000003909 -0.000150911 14 16 0.000597746 0.000000000 0.000173626 15 1 -0.000021754 -0.000044515 0.000145115 16 1 -0.000024314 0.000071852 0.000133580 17 1 -0.000024322 -0.000071788 0.000133602 18 8 -0.000843023 -0.000000268 -0.001608516 19 8 0.002302656 -0.000000194 -0.000101265 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302656 RMS 0.000519835 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007030751 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.43216 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.101725 -0.697313 0.045651 2 6 0 -1.906135 -1.411313 -0.130560 3 6 0 -0.714313 -0.711327 -0.286820 4 6 0 -0.714245 0.711274 -0.287120 5 6 0 -1.905999 1.411439 -0.131152 6 6 0 -3.101658 0.697628 0.045359 7 1 0 0.731062 -2.228866 0.275626 8 1 0 -4.034314 -1.241706 0.190140 9 1 0 -1.912724 -2.499559 -0.127348 10 6 0 0.641767 -1.330355 -0.365275 11 6 0 0.641894 1.330138 -0.365842 12 1 0 -1.912484 2.499687 -0.128398 13 1 0 -4.034195 1.242171 0.189621 14 16 0 1.714286 -0.000051 0.146325 15 1 0 0.731276 2.228915 0.274676 16 1 0 0.872016 1.698903 -1.384913 17 1 0 0.871856 -1.699577 -1.384188 18 8 0 2.926180 -0.000277 -0.641161 19 8 0 1.817276 0.000252 1.587837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403668 0.000000 3 C 2.410492 1.390984 0.000000 4 C 2.791938 2.439362 1.422601 0.000000 5 C 2.430608 2.822752 2.439362 1.390984 0.000000 6 C 1.394941 2.430608 2.791938 2.410492 1.403668 7 H 4.133861 2.790733 2.169880 3.324157 4.513467 8 H 1.089478 2.158880 3.395762 3.881335 3.416450 9 H 2.166043 1.088271 2.158562 3.430936 3.911005 10 C 3.818813 2.559970 1.492750 2.452167 3.750114 11 C 4.277215 3.750115 2.452167 1.492750 2.559970 12 H 3.415464 3.911005 3.430936 2.158562 1.088271 13 H 2.156808 3.416450 3.881335 3.395762 2.158880 14 S 4.867266 3.895610 2.567416 2.567415 3.895608 15 H 4.827749 4.513470 3.324158 2.169880 2.790732 16 H 4.855820 4.354879 3.087306 2.167207 3.061359 17 H 4.340313 3.061358 2.167207 3.087309 4.354882 18 O 6.106817 5.059941 3.726170 3.726170 5.059942 19 O 5.202068 4.336956 3.229493 3.229491 4.336951 6 7 8 9 10 6 C 0.000000 7 H 4.827747 0.000000 8 H 2.156808 4.867300 0.000000 9 H 3.415464 2.687986 2.486793 0.000000 10 C 4.277215 1.107272 4.709785 2.819409 0.000000 11 C 3.818814 3.617450 5.365670 4.609721 2.660493 12 H 2.166043 5.432383 4.312963 4.999246 4.609721 13 H 1.089478 5.896030 2.483876 4.312963 5.365670 14 S 4.867265 2.439481 5.881329 4.413348 1.783744 15 H 4.133862 4.457781 5.896033 5.432386 3.617450 16 H 4.340313 4.266689 5.932963 5.192622 3.204540 17 H 4.855822 1.747842 5.172877 3.158085 1.107903 18 O 6.106817 3.259701 7.119037 5.470412 2.657774 19 O 5.202065 2.805482 6.143055 4.806643 2.639504 11 12 13 14 15 11 C 0.000000 12 H 2.819409 0.000000 13 H 4.709786 2.486793 0.000000 14 S 1.783744 4.413346 5.881328 0.000000 15 H 1.107272 2.687983 4.867300 2.439481 0.000000 16 H 1.107903 3.158089 5.172878 2.437324 1.747842 17 H 3.204541 5.192627 5.932966 2.437324 4.266690 18 O 2.657775 5.470413 7.119037 1.445276 3.259702 19 O 2.639503 4.806635 6.143051 1.445186 2.805481 16 17 18 19 16 H 0.000000 17 H 3.398481 0.000000 18 O 2.767665 2.767663 0.000000 19 O 3.551924 3.551925 2.489599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003936 0.6979430 0.6214382 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2206048322 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.975659449171E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 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=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000354450 -0.000011534 -0.000998731 2 6 -0.000241051 0.000031850 -0.000128414 3 6 -0.000137085 -0.000002014 0.000651145 4 6 -0.000137091 0.000002313 0.000651129 5 6 -0.000241067 -0.000031878 -0.000128479 6 6 -0.000354461 0.000011147 -0.000998789 7 1 -0.000021113 0.000044778 0.000139974 8 1 -0.000026797 0.000003815 -0.000144841 9 1 -0.000019697 0.000002732 -0.000011837 10 6 -0.000142526 -0.000097540 0.001106606 11 6 -0.000142519 0.000098037 0.001106604 12 1 -0.000019699 -0.000002734 -0.000011848 13 1 -0.000026798 -0.000003875 -0.000144849 14 16 0.000561581 0.000000003 0.000168208 15 1 -0.000021120 -0.000044720 0.000139998 16 1 -0.000023191 0.000069144 0.000131003 17 1 -0.000023199 -0.000069082 0.000131024 18 8 -0.000840728 -0.000000258 -0.001537733 19 8 0.002211011 -0.000000184 -0.000120169 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211011 RMS 0.000499894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007382202 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.67648 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.105381 -0.697331 0.035514 2 6 0 -1.908502 -1.411189 -0.131889 3 6 0 -0.715528 -0.711243 -0.280225 4 6 0 -0.715460 0.711192 -0.280525 5 6 0 -1.908366 1.411315 -0.132482 6 6 0 -3.105314 0.697642 0.035221 7 1 0 0.728580 -2.225109 0.293784 8 1 0 -4.039035 -1.241741 0.172866 9 1 0 -1.915056 -2.499444 -0.128801 10 6 0 0.640231 -1.331282 -0.353976 11 6 0 0.640358 1.331070 -0.354543 12 1 0 -1.914816 2.499571 -0.129852 13 1 0 -4.038915 1.242199 0.172346 14 16 0 1.716256 -0.000051 0.146907 15 1 0 0.728794 2.225165 0.292835 16 1 0 0.869586 1.708064 -1.370926 17 1 0 0.869425 -1.708731 -1.370198 18 8 0 2.920035 -0.000279 -0.653117 19 8 0 1.834157 0.000251 1.587293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403615 0.000000 3 C 2.410660 1.391084 0.000000 4 C 2.792049 2.439250 1.422434 0.000000 5 C 2.430525 2.822504 2.439250 1.391084 0.000000 6 C 1.394974 2.430525 2.792049 2.410660 1.403615 7 H 4.135222 2.792466 2.169498 3.322189 4.512069 8 H 1.089476 2.158879 3.395942 3.881451 3.416385 9 H 2.165983 1.088279 2.158578 3.430777 3.910766 10 C 3.818796 2.559638 1.492638 2.452548 3.750499 11 C 4.277512 3.750500 2.452548 1.492638 2.559638 12 H 3.415403 3.910766 3.430777 2.158578 1.088279 13 H 2.156847 3.416385 3.881451 3.395942 2.158879 14 S 4.873067 3.899731 2.569398 2.569397 3.899730 15 H 4.827845 4.512071 3.322190 2.169499 2.792465 16 H 4.854313 4.356917 3.091158 2.166818 3.055949 17 H 4.335670 3.055948 2.166818 3.091160 4.356920 18 O 6.104566 5.057382 3.723148 3.723148 5.057382 19 O 5.224334 4.353762 3.239558 3.239556 4.353758 6 7 8 9 10 6 C 0.000000 7 H 4.827843 0.000000 8 H 2.156847 4.869475 0.000000 9 H 3.415403 2.691217 2.486786 0.000000 10 C 4.277512 1.107395 4.709682 2.818651 0.000000 11 C 3.818796 3.615871 5.366026 4.610199 2.662353 12 H 2.165983 5.430434 4.312929 4.999015 4.610199 13 H 1.089476 5.896269 2.483940 4.312929 5.366025 14 S 4.873067 2.438844 5.887770 4.416945 1.783505 15 H 4.135223 4.450273 5.896271 5.430437 3.615871 16 H 4.335670 4.273287 5.931206 5.196174 3.213163 17 H 4.854316 1.747947 5.166440 3.149543 1.108018 18 O 6.104566 3.263274 7.117030 5.467982 2.656795 19 O 5.224332 2.801373 6.167457 4.821830 2.639501 11 12 13 14 15 11 C 0.000000 12 H 2.818651 0.000000 13 H 4.709682 2.486786 0.000000 14 S 1.783505 4.416943 5.887769 0.000000 15 H 1.107395 2.691215 4.869475 2.438844 0.000000 16 H 1.108018 3.149547 5.166440 2.436867 1.747947 17 H 3.213164 5.196178 5.931208 2.436867 4.273288 18 O 2.656796 5.467983 7.117031 1.445380 3.263275 19 O 2.639500 4.821824 6.167454 1.445203 2.801372 16 17 18 19 16 H 0.000000 17 H 3.416795 0.000000 18 O 2.763698 2.763696 0.000000 19 O 3.549377 3.549378 2.489692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021516 0.6966709 0.6202042 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1483879342 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.978197858273E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9972 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=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000327327 -0.000011430 -0.000959368 2 6 -0.000225776 0.000031118 -0.000125573 3 6 -0.000131389 -0.000002491 0.000623199 4 6 -0.000131392 0.000002775 0.000623184 5 6 -0.000225790 -0.000031146 -0.000125627 6 6 -0.000327335 0.000011057 -0.000959417 7 1 -0.000020475 0.000044936 0.000134843 8 1 -0.000023800 0.000003784 -0.000138914 9 1 -0.000018419 0.000002673 -0.000011551 10 6 -0.000136220 -0.000093212 0.001070736 11 6 -0.000136214 0.000093690 0.001070731 12 1 -0.000018420 -0.000002676 -0.000011559 13 1 -0.000023801 -0.000003842 -0.000138920 14 16 0.000526984 0.000000004 0.000162735 15 1 -0.000020481 -0.000044879 0.000134867 16 1 -0.000022117 0.000066413 0.000128390 17 1 -0.000022125 -0.000066352 0.000128411 18 8 -0.000836801 -0.000000246 -0.001468418 19 8 0.002120899 -0.000000176 -0.000137750 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120899 RMS 0.000480355 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007757990 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.92079 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.108898 -0.697350 0.025388 2 6 0 -1.910804 -1.411067 -0.133240 3 6 0 -0.716733 -0.711159 -0.273659 4 6 0 -0.716665 0.711111 -0.273960 5 6 0 -1.910669 1.411193 -0.133834 6 6 0 -3.108831 0.697657 0.025095 7 1 0 0.726083 -2.221224 0.312062 8 1 0 -4.043559 -1.241775 0.155634 9 1 0 -1.917321 -2.499330 -0.130275 10 6 0 0.638699 -1.332199 -0.342608 11 6 0 0.638827 1.331993 -0.343174 12 1 0 -1.917082 2.499458 -0.131327 13 1 0 -4.043439 1.242226 0.155113 14 16 0 1.718166 -0.000051 0.147491 15 1 0 0.726296 2.221288 0.311116 16 1 0 0.867202 1.717280 -1.356759 17 1 0 0.867039 -1.717940 -1.356028 18 8 0 2.913682 -0.000281 -0.665007 19 8 0 1.851001 0.000250 1.586597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403562 0.000000 3 C 2.410825 1.391185 0.000000 4 C 2.792159 2.439141 1.422269 0.000000 5 C 2.430444 2.822260 2.439141 1.391185 0.000000 6 C 1.395007 2.430444 2.792159 2.410825 1.403562 7 H 4.136600 2.794248 2.169121 3.320170 4.510625 8 H 1.089474 2.158877 3.396118 3.881564 3.416321 9 H 2.165923 1.088287 2.158594 3.430620 3.910531 10 C 3.818762 2.559301 1.492529 2.452925 3.750875 11 C 4.277793 3.750876 2.452925 1.492529 2.559301 12 H 3.415343 3.910531 3.430620 2.158594 1.088287 13 H 2.156885 3.416321 3.881564 3.396118 2.158877 14 S 4.878697 3.903742 2.571337 2.571336 3.903741 15 H 4.827919 4.510627 3.320171 2.169121 2.794247 16 H 4.852848 4.358999 3.095039 2.166440 3.050541 17 H 4.331049 3.050540 2.166440 3.095041 4.359001 18 O 6.101968 5.054578 3.720001 3.720001 5.054578 19 O 5.246391 4.370450 3.249601 3.249600 4.370446 6 7 8 9 10 6 C 0.000000 7 H 4.827917 0.000000 8 H 2.156885 4.871681 0.000000 9 H 3.415343 2.694548 2.486780 0.000000 10 C 4.277793 1.107517 4.709561 2.817893 0.000000 11 C 3.818762 3.614180 5.366360 4.610667 2.664192 12 H 2.165923 5.428421 4.312896 4.998788 4.610667 13 H 1.089474 5.896479 2.484002 4.312896 5.366360 14 S 4.878696 2.438221 5.894015 4.420443 1.783274 15 H 4.136600 4.442512 5.896482 5.428423 3.614181 16 H 4.331049 4.279800 5.929494 5.199772 3.221807 17 H 4.852850 1.748052 5.160021 3.140971 1.108131 18 O 6.101969 3.266931 7.114629 5.465325 2.655841 19 O 5.246389 2.797289 6.191616 4.836920 2.639493 11 12 13 14 15 11 C 0.000000 12 H 2.817893 0.000000 13 H 4.709561 2.486780 0.000000 14 S 1.783274 4.420442 5.894014 0.000000 15 H 1.107517 2.694546 4.871681 2.438221 0.000000 16 H 1.108131 3.140974 5.160022 2.436418 1.748052 17 H 3.221808 5.199776 5.929497 2.436418 4.279801 18 O 2.655842 5.465325 7.114630 1.445480 3.266931 19 O 2.639493 4.836915 6.191613 1.445223 2.797288 16 17 18 19 16 H 0.000000 17 H 3.435220 0.000000 18 O 2.759822 2.759821 0.000000 19 O 3.546744 3.546745 2.489781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038349 0.6954377 0.6190082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0782792654 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.980637872140E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9972 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=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000301516 -0.000011316 -0.000920775 2 6 -0.000211077 0.000030399 -0.000122601 3 6 -0.000125769 -0.000002970 0.000595994 4 6 -0.000125772 0.000003242 0.000595983 5 6 -0.000211088 -0.000030428 -0.000122646 6 6 -0.000301524 0.000010956 -0.000920818 7 1 -0.000019834 0.000045047 0.000129703 8 1 -0.000020963 0.000003754 -0.000133118 9 1 -0.000017191 0.000002616 -0.000011252 10 6 -0.000130026 -0.000088916 0.001035033 11 6 -0.000130019 0.000089377 0.001035024 12 1 -0.000017192 -0.000002619 -0.000011259 13 1 -0.000020963 -0.000003809 -0.000133123 14 16 0.000493914 0.000000005 0.000157222 15 1 -0.000019840 -0.000044992 0.000129726 16 1 -0.000021092 0.000063662 0.000125743 17 1 -0.000021099 -0.000063603 0.000125765 18 8 -0.000831300 -0.000000235 -0.001400583 19 8 0.002032352 -0.000000169 -0.000154017 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032352 RMS 0.000461216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008160070 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.16510 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.112279 -0.697369 0.015273 2 6 0 -1.913040 -1.410948 -0.134612 3 6 0 -0.717927 -0.711076 -0.267124 4 6 0 -0.717859 0.711031 -0.267425 5 6 0 -1.912905 1.411073 -0.135206 6 6 0 -3.112212 0.697672 0.014979 7 1 0 0.723572 -2.217211 0.330456 8 1 0 -4.047887 -1.241809 0.138444 9 1 0 -1.919519 -2.499220 -0.131768 10 6 0 0.637174 -1.333105 -0.331172 11 6 0 0.637301 1.332903 -0.331738 12 1 0 -1.919280 2.499346 -0.132821 13 1 0 -4.047768 1.242253 0.137922 14 16 0 1.720017 -0.000051 0.148077 15 1 0 0.723784 2.217283 0.329512 16 1 0 0.864862 1.726547 -1.342412 17 1 0 0.864698 -1.727201 -1.341677 18 8 0 2.907122 -0.000283 -0.676829 19 8 0 1.867805 0.000249 1.585747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403508 0.000000 3 C 2.410986 1.391286 0.000000 4 C 2.792267 2.439035 1.422107 0.000000 5 C 2.430364 2.822022 2.439035 1.391286 0.000000 6 C 1.395041 2.430364 2.792267 2.410986 1.403508 7 H 4.137996 2.796081 2.168747 3.318100 4.509135 8 H 1.089472 2.158874 3.396291 3.881674 3.416257 9 H 2.165863 1.088294 2.158611 3.430466 3.910300 10 C 3.818714 2.558962 1.492421 2.453298 3.751242 11 C 4.278057 3.751242 2.453298 1.492421 2.558962 12 H 3.415284 3.910300 3.430466 2.158611 1.088294 13 H 2.156923 3.416257 3.881674 3.396291 2.158874 14 S 4.884155 3.907640 2.573232 2.573231 3.907639 15 H 4.827973 4.509137 3.318101 2.168747 2.796081 16 H 4.851425 4.361123 3.098947 2.166074 3.045137 17 H 4.326455 3.045136 2.166074 3.098948 4.361126 18 O 6.099026 5.051529 3.716728 3.716729 5.051529 19 O 5.268234 4.387015 3.259620 3.259618 4.387012 6 7 8 9 10 6 C 0.000000 7 H 4.827971 0.000000 8 H 2.156923 4.873920 0.000000 9 H 3.415284 2.697982 2.486775 0.000000 10 C 4.278057 1.107637 4.709423 2.817137 0.000000 11 C 3.818714 3.612375 5.366675 4.611126 2.666009 12 H 2.165863 5.426343 4.312864 4.998566 4.611126 13 H 1.089472 5.896664 2.484062 4.312864 5.366674 14 S 4.884155 2.437615 5.900065 4.423842 1.783049 15 H 4.137996 4.434494 5.896665 5.426345 3.612376 16 H 4.326455 4.286220 5.927830 5.203416 3.230467 17 H 4.851426 1.748158 5.153625 3.132372 1.108242 18 O 6.099027 3.270671 7.111836 5.462439 2.654913 19 O 5.268233 2.793233 6.215529 4.851908 2.639481 11 12 13 14 15 11 C 0.000000 12 H 2.817137 0.000000 13 H 4.709423 2.486775 0.000000 14 S 1.783049 4.423841 5.900065 0.000000 15 H 1.107637 2.697980 4.873920 2.437615 0.000000 16 H 1.108242 3.132375 5.153626 2.435978 1.748158 17 H 3.230468 5.203419 5.927832 2.435978 4.286220 18 O 2.654913 5.462440 7.111836 1.445576 3.270671 19 O 2.639480 4.851904 6.215526 1.445245 2.793233 16 17 18 19 16 H 0.000000 17 H 3.453748 0.000000 18 O 2.756043 2.756041 0.000000 19 O 3.544025 3.544025 2.489866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054449 0.6942432 0.6178499 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0102807266 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.982981383107E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 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=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276981 -0.000011200 -0.000882950 2 6 -0.000196952 0.000029696 -0.000119512 3 6 -0.000120233 -0.000003444 0.000569522 4 6 -0.000120236 0.000003703 0.000569511 5 6 -0.000196962 -0.000029726 -0.000119548 6 6 -0.000276987 0.000010854 -0.000882987 7 1 -0.000019190 0.000045110 0.000124557 8 1 -0.000018279 0.000003724 -0.000127453 9 1 -0.000016013 0.000002560 -0.000010943 10 6 -0.000123948 -0.000084662 0.000999516 11 6 -0.000123942 0.000085105 0.000999504 12 1 -0.000016014 -0.000002563 -0.000010949 13 1 -0.000018279 -0.000003777 -0.000127457 14 16 0.000462336 0.000000007 0.000151686 15 1 -0.000019195 -0.000045057 0.000124579 16 1 -0.000020114 0.000060894 0.000123064 17 1 -0.000020120 -0.000060837 0.000123085 18 8 -0.000824283 -0.000000225 -0.001334239 19 8 0.001945394 -0.000000161 -0.000168985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945394 RMS 0.000442471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008587693 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.40942 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.115522 -0.697388 0.005169 2 6 0 -1.915210 -1.410831 -0.136004 3 6 0 -0.719111 -0.710994 -0.260618 4 6 0 -0.719043 0.710952 -0.260919 5 6 0 -1.915075 1.410956 -0.136599 6 6 0 -3.115456 0.697687 0.004876 7 1 0 0.721047 -2.213067 0.348961 8 1 0 -4.052021 -1.241841 0.121296 9 1 0 -1.921648 -2.499111 -0.133281 10 6 0 0.635653 -1.333998 -0.319669 11 6 0 0.635780 1.333801 -0.320236 12 1 0 -1.921409 2.499237 -0.134335 13 1 0 -4.051902 1.242279 0.120774 14 16 0 1.721809 -0.000051 0.148665 15 1 0 0.721259 2.213147 0.348020 16 1 0 0.862566 1.735862 -1.327885 17 1 0 0.862401 -1.736509 -1.327147 18 8 0 2.900357 -0.000285 -0.688582 19 8 0 1.884565 0.000247 1.584742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403453 0.000000 3 C 2.411144 1.391385 0.000000 4 C 2.792372 2.438931 1.421947 0.000000 5 C 2.430286 2.821788 2.438931 1.391385 0.000000 6 C 1.395075 2.430286 2.792372 2.411144 1.403453 7 H 4.139413 2.797967 2.168378 3.315977 4.507599 8 H 1.089469 2.158871 3.396461 3.881782 3.416194 9 H 2.165804 1.088302 2.158627 3.430314 3.910074 10 C 3.818653 2.558620 1.492316 2.453666 3.751600 11 C 4.278305 3.751600 2.453666 1.492316 2.558620 12 H 3.415228 3.910074 3.430314 2.158627 1.088302 13 H 2.156960 3.416194 3.881782 3.396461 2.158871 14 S 4.889442 3.911425 2.575081 2.575081 3.911424 15 H 4.828007 4.507601 3.315978 2.168378 2.797967 16 H 4.850044 4.363290 3.102880 2.165720 3.039740 17 H 4.321888 3.039739 2.165720 3.102882 4.363292 18 O 6.095740 5.048234 3.713328 3.713328 5.048234 19 O 5.289860 4.403453 3.269609 3.269608 4.403450 6 7 8 9 10 6 C 0.000000 7 H 4.828005 0.000000 8 H 2.156960 4.876196 0.000000 9 H 3.415228 2.701521 2.486770 0.000000 10 C 4.278305 1.107755 4.709271 2.816384 0.000000 11 C 3.818653 3.610453 5.366970 4.611574 2.667799 12 H 2.165804 5.424202 4.312832 4.998348 4.611574 13 H 1.089469 5.896823 2.484120 4.312832 5.366970 14 S 4.889442 2.437024 5.905921 4.427141 1.782831 15 H 4.139413 4.426214 5.896825 5.424203 3.610453 16 H 4.321888 4.292538 5.926213 5.207103 3.239140 17 H 4.850046 1.748264 5.147255 3.123750 1.108351 18 O 6.095740 3.274491 7.108651 5.459325 2.654010 19 O 5.289858 2.789210 6.239191 4.866791 2.639464 11 12 13 14 15 11 C 0.000000 12 H 2.816384 0.000000 13 H 4.709271 2.486770 0.000000 14 S 1.782831 4.427140 5.905920 0.000000 15 H 1.107755 2.701520 4.876196 2.437024 0.000000 16 H 1.108351 3.123752 5.147255 2.435547 1.748264 17 H 3.239140 5.207105 5.926215 2.435547 4.292538 18 O 2.654010 5.459325 7.108651 1.445669 3.274491 19 O 2.639464 4.866787 6.239189 1.445270 2.789209 16 17 18 19 16 H 0.000000 17 H 3.472370 0.000000 18 O 2.752363 2.752362 0.000000 19 O 3.541219 3.541219 2.489947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069836 0.6930873 0.6167292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9443964813 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.985230264854E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9971 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=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000253688 -0.000011074 -0.000845894 2 6 -0.000183391 0.000029009 -0.000116319 3 6 -0.000114790 -0.000003905 0.000543773 4 6 -0.000114793 0.000004151 0.000543764 5 6 -0.000183399 -0.000029039 -0.000116348 6 6 -0.000253693 0.000010742 -0.000845926 7 1 -0.000018542 0.000045123 0.000119423 8 1 -0.000015744 0.000003695 -0.000121916 9 1 -0.000014887 0.000002502 -0.000010624 10 6 -0.000118011 -0.000080501 0.000964202 11 6 -0.000118005 0.000080928 0.000964189 12 1 -0.000014888 -0.000002505 -0.000010630 13 1 -0.000015745 -0.000003745 -0.000121919 14 16 0.000432217 0.000000007 0.000146124 15 1 -0.000018547 -0.000045072 0.000119445 16 1 -0.000019179 0.000058103 0.000120327 17 1 -0.000019185 -0.000058048 0.000120348 18 8 -0.000815791 -0.000000214 -0.001269413 19 8 0.001860062 -0.000000155 -0.000182607 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860062 RMS 0.000424120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009040270 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.65373 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.118630 -0.697407 -0.004922 2 6 0 -1.917312 -1.410717 -0.137415 3 6 0 -0.720282 -0.710914 -0.254141 4 6 0 -0.720214 0.710875 -0.254442 5 6 0 -1.917177 1.410842 -0.138011 6 6 0 -3.118563 0.697703 -0.005216 7 1 0 0.718509 -2.208791 0.367571 8 1 0 -4.055962 -1.241872 0.104190 9 1 0 -1.923709 -2.499005 -0.134812 10 6 0 0.634139 -1.334877 -0.308102 11 6 0 0.634266 1.334686 -0.308669 12 1 0 -1.923471 2.499131 -0.135867 13 1 0 -4.055843 1.242303 0.103667 14 16 0 1.723542 -0.000050 0.149253 15 1 0 0.718721 2.208879 0.366633 16 1 0 0.860314 1.745218 -1.313179 17 1 0 0.860148 -1.745858 -1.312438 18 8 0 2.893386 -0.000287 -0.700262 19 8 0 1.901278 0.000246 1.583581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403399 0.000000 3 C 2.411299 1.391485 0.000000 4 C 2.792475 2.438830 1.421789 0.000000 5 C 2.430208 2.821559 2.438830 1.391485 0.000000 6 C 1.395110 2.430208 2.792475 2.411299 1.403399 7 H 4.140854 2.799909 2.168014 3.313801 4.506018 8 H 1.089467 2.158866 3.396627 3.881887 3.416131 9 H 2.165747 1.088309 2.158644 3.430166 3.909853 10 C 3.818580 2.558278 1.492212 2.454028 3.751948 11 C 4.278538 3.751948 2.454028 1.492212 2.558278 12 H 3.415173 3.909853 3.430166 2.158644 1.088309 13 H 2.156997 3.416131 3.881887 3.396627 2.158866 14 S 4.894558 3.915096 2.576884 2.576883 3.915096 15 H 4.828024 4.506020 3.313802 2.168014 2.799909 16 H 4.848706 4.365496 3.106837 2.165378 3.034351 17 H 4.317351 3.034351 2.165378 3.106838 4.365498 18 O 6.092111 5.044694 3.709800 3.709800 5.044694 19 O 5.311265 4.419760 3.279565 3.279564 4.419758 6 7 8 9 10 6 C 0.000000 7 H 4.828022 0.000000 8 H 2.156997 4.878512 0.000000 9 H 3.415173 2.705168 2.486766 0.000000 10 C 4.278538 1.107872 4.709106 2.815637 0.000000 11 C 3.818580 3.608411 5.367247 4.612011 2.669563 12 H 2.165747 5.421996 4.312801 4.998135 4.612011 13 H 1.089467 5.896960 2.484176 4.312801 5.367247 14 S 4.894558 2.436450 5.911583 4.430339 1.782620 15 H 4.140854 4.417671 5.896962 5.421997 3.608411 16 H 4.317351 4.298747 5.924645 5.210831 3.247818 17 H 4.848707 1.748370 5.140912 3.115108 1.108457 18 O 6.092111 3.278391 7.105077 5.455982 2.653134 19 O 5.311264 2.785223 6.262600 4.881563 2.639443 11 12 13 14 15 11 C 0.000000 12 H 2.815637 0.000000 13 H 4.709106 2.486766 0.000000 14 S 1.782620 4.430338 5.911582 0.000000 15 H 1.107872 2.705167 4.878512 2.436450 0.000000 16 H 1.108457 3.115109 5.140912 2.435125 1.748370 17 H 3.247818 5.210833 5.924646 2.435125 4.298747 18 O 2.653134 5.455982 7.105077 1.445757 3.278392 19 O 2.639443 4.881560 6.262599 1.445298 2.785223 16 17 18 19 16 H 0.000000 17 H 3.491076 0.000000 18 O 2.748788 2.748788 0.000000 19 O 3.538326 3.538326 2.490024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084525 0.6919699 0.6156458 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8806229096 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.987386368984E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 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=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231604 -0.000010947 -0.000809592 2 6 -0.000170394 0.000028340 -0.000113023 3 6 -0.000109453 -0.000004382 0.000518723 4 6 -0.000109454 0.000004616 0.000518714 5 6 -0.000170401 -0.000028371 -0.000113045 6 6 -0.000231607 0.000010627 -0.000809618 7 1 -0.000017895 0.000045085 0.000114282 8 1 -0.000013353 0.000003665 -0.000116508 9 1 -0.000013808 0.000002450 -0.000010300 10 6 -0.000112162 -0.000076349 0.000929110 11 6 -0.000112156 0.000076759 0.000929095 12 1 -0.000013809 -0.000002453 -0.000010304 13 1 -0.000013354 -0.000003714 -0.000116510 14 16 0.000403510 0.000000008 0.000140587 15 1 -0.000017900 -0.000045036 0.000114303 16 1 -0.000018289 0.000055316 0.000117584 17 1 -0.000018295 -0.000055263 0.000117604 18 8 -0.000805917 -0.000000204 -0.001206076 19 8 0.001776342 -0.000000149 -0.000195026 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776342 RMS 0.000406152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009533793 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.89804 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.121600 -0.697427 -0.015000 2 6 0 -1.919347 -1.410606 -0.138846 3 6 0 -0.721441 -0.710835 -0.247692 4 6 0 -0.721373 0.710799 -0.247993 5 6 0 -1.919212 1.410730 -0.139442 6 6 0 -3.121533 0.697718 -0.015294 7 1 0 0.715961 -2.204382 0.386282 8 1 0 -4.059710 -1.241903 0.087127 9 1 0 -1.925701 -2.498901 -0.136361 10 6 0 0.632631 -1.335741 -0.296472 11 6 0 0.632758 1.335555 -0.297039 12 1 0 -1.925462 2.499027 -0.137416 13 1 0 -4.059592 1.242327 0.086603 14 16 0 1.725215 -0.000050 0.149842 15 1 0 0.716172 2.204477 0.385346 16 1 0 0.858105 1.754612 -1.298295 17 1 0 0.857938 -1.755246 -1.297550 18 8 0 2.886212 -0.000289 -0.711868 19 8 0 1.917942 0.000245 1.582263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403344 0.000000 3 C 2.411449 1.391583 0.000000 4 C 2.792575 2.438732 1.421635 0.000000 5 C 2.430133 2.821335 2.438732 1.391583 0.000000 6 C 1.395145 2.430133 2.792575 2.411449 1.403344 7 H 4.142320 2.801908 2.167655 3.311573 4.504392 8 H 1.089466 2.158861 3.396789 3.881990 3.416069 9 H 2.165690 1.088317 2.158660 3.430021 3.909637 10 C 3.818497 2.557936 1.492111 2.454384 3.752287 11 C 4.278757 3.752287 2.454384 1.492111 2.557936 12 H 3.415120 3.909637 3.430021 2.158660 1.088317 13 H 2.157034 3.416069 3.881990 3.396789 2.158861 14 S 4.899503 3.918653 2.578639 2.578638 3.918652 15 H 4.828024 4.504394 3.311573 2.167655 2.801907 16 H 4.847411 4.367741 3.110814 2.165048 3.028975 17 H 4.312846 3.028974 2.165048 3.110815 4.367743 18 O 6.088139 5.040907 3.706143 3.706143 5.040907 19 O 5.332446 4.435932 3.289485 3.289484 4.435931 6 7 8 9 10 6 C 0.000000 7 H 4.828023 0.000000 8 H 2.157034 4.880871 0.000000 9 H 3.415120 2.708925 2.486762 0.000000 10 C 4.278757 1.107986 4.708930 2.814896 0.000000 11 C 3.818497 3.606244 5.367507 4.612438 2.671296 12 H 2.165690 5.419726 4.312770 4.997928 4.612438 13 H 1.089466 5.897077 2.484230 4.312770 5.367507 14 S 4.899503 2.435893 5.917052 4.433436 1.782416 15 H 4.142320 4.408859 5.897078 5.419727 3.606245 16 H 4.312846 4.304839 5.923125 5.214599 3.256497 17 H 4.847412 1.748477 5.134600 3.106450 1.108560 18 O 6.088139 3.282369 7.101115 5.452410 2.652285 19 O 5.332445 2.781278 6.285753 4.896222 2.639418 11 12 13 14 15 11 C 0.000000 12 H 2.814896 0.000000 13 H 4.708930 2.486762 0.000000 14 S 1.782416 4.433436 5.917051 0.000000 15 H 1.107986 2.708924 4.880871 2.435893 0.000000 16 H 1.108560 3.106452 5.134600 2.434712 1.748477 17 H 3.256497 5.214601 5.923126 2.434712 4.304839 18 O 2.652285 5.452411 7.101115 1.445842 3.282369 19 O 2.639418 4.896219 6.285752 1.445328 2.781277 16 17 18 19 16 H 0.000000 17 H 3.509858 0.000000 18 O 2.745322 2.745321 0.000000 19 O 3.535347 3.535347 2.490097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098534 0.6908909 0.6145997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8189636123 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.989451514791E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 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=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210691 -0.000010817 -0.000774043 2 6 -0.000157950 0.000027689 -0.000109637 3 6 -0.000104219 -0.000004845 0.000494360 4 6 -0.000104221 0.000005068 0.000494353 5 6 -0.000157955 -0.000027719 -0.000109653 6 6 -0.000210693 0.000010510 -0.000774066 7 1 -0.000017247 0.000044997 0.000109149 8 1 -0.000011101 0.000003637 -0.000111226 9 1 -0.000012777 0.000002398 -0.000009968 10 6 -0.000106444 -0.000072268 0.000894253 11 6 -0.000106438 0.000072662 0.000894237 12 1 -0.000012778 -0.000002401 -0.000009971 13 1 -0.000011101 -0.000003684 -0.000111227 14 16 0.000376179 0.000000009 0.000135069 15 1 -0.000017252 -0.000044950 0.000109170 16 1 -0.000017441 0.000052522 0.000114812 17 1 -0.000017446 -0.000052470 0.000114831 18 8 -0.000794688 -0.000000193 -0.001144244 19 8 0.001694264 -0.000000143 -0.000206198 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694264 RMS 0.000388565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010064263 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.14236 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.124435 -0.697446 -0.025066 2 6 0 -1.921312 -1.410497 -0.140294 3 6 0 -0.722587 -0.710758 -0.241271 4 6 0 -0.722519 0.710725 -0.241572 5 6 0 -1.921178 1.410621 -0.140890 6 6 0 -3.124368 0.697734 -0.025360 7 1 0 0.713402 -2.199836 0.405088 8 1 0 -4.063268 -1.241933 0.070105 9 1 0 -1.927623 -2.498800 -0.137926 10 6 0 0.631129 -1.336589 -0.284780 11 6 0 0.631257 1.336407 -0.285347 12 1 0 -1.927385 2.498925 -0.138982 13 1 0 -4.063149 1.242350 0.069581 14 16 0 1.726830 -0.000050 0.150432 15 1 0 0.713613 2.199940 0.404154 16 1 0 0.855938 1.764039 -1.283234 17 1 0 0.855770 -1.764666 -1.282485 18 8 0 2.878834 -0.000291 -0.723397 19 8 0 1.934552 0.000244 1.580787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403290 0.000000 3 C 2.411596 1.391680 0.000000 4 C 2.792673 2.438636 1.421483 0.000000 5 C 2.430059 2.821118 2.438636 1.391680 0.000000 6 C 1.395180 2.430059 2.792673 2.411596 1.403290 7 H 4.143815 2.803965 2.167302 3.309291 4.502722 8 H 1.089464 2.158855 3.396948 3.882090 3.416008 9 H 2.165634 1.088324 2.158677 3.429879 3.909427 10 C 3.818405 2.557596 1.492013 2.454735 3.752617 11 C 4.278963 3.752617 2.454735 1.492013 2.557596 12 H 3.415069 3.909427 3.429879 2.158677 1.088324 13 H 2.157070 3.416008 3.882090 3.396948 2.158855 14 S 4.904277 3.922094 2.580345 2.580344 3.922094 15 H 4.828011 4.502723 3.309291 2.167302 2.803965 16 H 4.846160 4.370024 3.114811 2.164730 3.023611 17 H 4.308374 3.023611 2.164730 3.114812 4.370025 18 O 6.083825 5.036874 3.702356 3.702356 5.036874 19 O 5.353399 4.451966 3.299364 3.299364 4.451965 6 7 8 9 10 6 C 0.000000 7 H 4.828010 0.000000 8 H 2.157070 4.883275 0.000000 9 H 3.415069 2.712796 2.486759 0.000000 10 C 4.278963 1.108099 4.708744 2.814163 0.000000 11 C 3.818405 3.603952 5.367751 4.612853 2.672996 12 H 2.165634 5.417391 4.312741 4.997725 4.612853 13 H 1.089464 5.897174 2.484282 4.312741 5.367751 14 S 4.904277 2.435353 5.922327 4.436432 1.782219 15 H 4.143815 4.399777 5.897175 5.417392 3.603952 16 H 4.308374 4.310807 5.921654 5.218404 3.265171 17 H 4.846161 1.748583 5.128322 3.097781 1.108660 18 O 6.083825 3.286423 7.096767 5.448611 2.651463 19 O 5.353399 2.777378 6.308646 4.910763 2.639389 11 12 13 14 15 11 C 0.000000 12 H 2.814163 0.000000 13 H 4.708744 2.486759 0.000000 14 S 1.782219 4.436431 5.922327 0.000000 15 H 1.108099 2.712795 4.883275 2.435353 0.000000 16 H 1.108660 3.097782 5.128322 2.434309 1.748583 17 H 3.265172 5.218405 5.921655 2.434309 4.310808 18 O 2.651463 5.448611 7.096768 1.445922 3.286423 19 O 2.639389 4.910761 6.308645 1.445360 2.777378 16 17 18 19 16 H 0.000000 17 H 3.528705 0.000000 18 O 2.741968 2.741968 0.000000 19 O 3.532280 3.532280 2.490167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111878 0.6898501 0.6135907 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7594192299 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.991427511037E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 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=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190918 -0.000010681 -0.000739239 2 6 -0.000146050 0.000027055 -0.000106170 3 6 -0.000099101 -0.000005304 0.000470672 4 6 -0.000099102 0.000005516 0.000470667 5 6 -0.000146055 -0.000027085 -0.000106181 6 6 -0.000190920 0.000010387 -0.000739259 7 1 -0.000016599 0.000044856 0.000104029 8 1 -0.000008983 0.000003610 -0.000106067 9 1 -0.000011793 0.000002347 -0.000009631 10 6 -0.000100849 -0.000068261 0.000859642 11 6 -0.000100843 0.000068639 0.000859625 12 1 -0.000011794 -0.000002350 -0.000009633 13 1 -0.000008983 -0.000003654 -0.000106068 14 16 0.000350200 0.000000010 0.000129585 15 1 -0.000016604 -0.000044812 0.000104050 16 1 -0.000016634 0.000049726 0.000112011 17 1 -0.000016639 -0.000049676 0.000112029 18 8 -0.000782165 -0.000000183 -0.001083913 19 8 0.001613832 -0.000000138 -0.000216151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613832 RMS 0.000371352 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010635338 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.38667 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.127133 -0.697466 -0.035119 2 6 0 -1.923209 -1.410391 -0.141760 3 6 0 -0.723718 -0.710683 -0.234877 4 6 0 -0.723650 0.710652 -0.235178 5 6 0 -1.923074 1.410514 -0.142356 6 6 0 -3.127067 0.697749 -0.035413 7 1 0 0.710835 -2.195155 0.423983 8 1 0 -4.066636 -1.241961 0.053125 9 1 0 -1.929475 -2.498701 -0.139508 10 6 0 0.629635 -1.337419 -0.273029 11 6 0 0.629762 1.337243 -0.273596 12 1 0 -1.929236 2.498826 -0.140564 13 1 0 -4.066517 1.242372 0.052601 14 16 0 1.728386 -0.000050 0.151021 15 1 0 0.711044 2.195267 0.423051 16 1 0 0.853812 1.773495 -1.267996 17 1 0 0.853643 -1.774115 -1.267243 18 8 0 2.871255 -0.000293 -0.734846 19 8 0 1.951107 0.000242 1.579153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403235 0.000000 3 C 2.411739 1.391776 0.000000 4 C 2.792768 2.438543 1.421335 0.000000 5 C 2.429987 2.820906 2.438543 1.391776 0.000000 6 C 1.395215 2.429987 2.792768 2.411739 1.403235 7 H 4.145340 2.806083 2.166955 3.306955 4.501007 8 H 1.089462 2.158849 3.397102 3.882187 3.415948 9 H 2.165579 1.088331 2.158693 3.429740 3.909222 10 C 3.818304 2.557257 1.491917 2.455078 3.752937 11 C 4.279156 3.752937 2.455078 1.491917 2.557257 12 H 3.415019 3.909222 3.429740 2.158693 1.088331 13 H 2.157106 3.415948 3.882187 3.397102 2.158849 14 S 4.908880 3.925420 2.582000 2.582000 3.925420 15 H 4.827984 4.501008 3.306955 2.166955 2.806083 16 H 4.844952 4.372343 3.118826 2.164425 3.018264 17 H 4.303939 3.018263 2.164425 3.118826 4.372344 18 O 6.079172 5.032594 3.698439 3.698439 5.032595 19 O 5.374122 4.467857 3.309200 3.309199 4.467856 6 7 8 9 10 6 C 0.000000 7 H 4.827983 0.000000 8 H 2.157106 4.885728 0.000000 9 H 3.415019 2.716781 2.486757 0.000000 10 C 4.279156 1.108210 4.708550 2.813440 0.000000 11 C 3.818304 3.601531 5.367979 4.613257 2.674662 12 H 2.165579 5.414993 4.312712 4.997528 4.613257 13 H 1.089462 5.897254 2.484333 4.312712 5.367979 14 S 4.908880 2.434831 5.927411 4.439325 1.782029 15 H 4.145340 4.390422 5.897255 5.414993 3.601531 16 H 4.303938 4.316644 5.920232 5.222244 3.273836 17 H 4.844953 1.748689 5.122080 3.089104 1.108758 18 O 6.079172 3.290550 7.092035 5.444582 2.650668 19 O 5.374122 2.773528 6.331276 4.925183 2.639356 11 12 13 14 15 11 C 0.000000 12 H 2.813440 0.000000 13 H 4.708550 2.486757 0.000000 14 S 1.782029 4.439325 5.927411 0.000000 15 H 1.108210 2.716780 4.885728 2.434831 0.000000 16 H 1.108758 3.089105 5.122081 2.433917 1.748689 17 H 3.273836 5.222245 5.920233 2.433917 4.316644 18 O 2.650668 5.444583 7.092035 1.445998 3.290550 19 O 2.639356 4.925181 6.331275 1.445394 2.773528 16 17 18 19 16 H 0.000000 17 H 3.547609 0.000000 18 O 2.738731 2.738730 0.000000 19 O 3.529127 3.529127 2.490234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124575 0.6888475 0.6126187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7019899338 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.993316126966E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9971 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=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172261 -0.000010523 -0.000705172 2 6 -0.000134670 0.000026440 -0.000102637 3 6 -0.000094112 -0.000005778 0.000447645 4 6 -0.000094113 0.000005980 0.000447638 5 6 -0.000134674 -0.000026470 -0.000102635 6 6 -0.000172261 0.000010241 -0.000705179 7 1 -0.000015952 0.000044663 0.000098927 8 1 -0.000006993 0.000003583 -0.000101033 9 1 -0.000010856 0.000002299 -0.000009289 10 6 -0.000095371 -0.000064325 0.000825295 11 6 -0.000095365 0.000064687 0.000825274 12 1 -0.000010857 -0.000002302 -0.000009288 13 1 -0.000006993 -0.000003625 -0.000101030 14 16 0.000325540 0.000000008 0.000124141 15 1 -0.000015956 -0.000044620 0.000098945 16 1 -0.000015868 0.000046931 0.000109180 17 1 -0.000015872 -0.000046885 0.000109200 18 8 -0.000768414 -0.000000177 -0.001025060 19 8 0.001535047 -0.000000127 -0.000224922 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535047 RMS 0.000354506 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011252612 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.63098 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129697 -0.697485 -0.045158 2 6 0 -1.925035 -1.410288 -0.143242 3 6 0 -0.724834 -0.710609 -0.228510 4 6 0 -0.724766 0.710581 -0.228811 5 6 0 -1.924900 1.410411 -0.143839 6 6 0 -3.129630 0.697764 -0.045453 7 1 0 0.708259 -2.190335 0.442961 8 1 0 -4.069815 -1.241989 0.036187 9 1 0 -1.931256 -2.498606 -0.141104 10 6 0 0.628147 -1.338231 -0.261219 11 6 0 0.628275 1.338060 -0.261787 12 1 0 -1.931018 2.498730 -0.142161 13 1 0 -4.069696 1.242392 0.035662 14 16 0 1.729882 -0.000050 0.151610 15 1 0 0.708468 2.190455 0.442032 16 1 0 0.851727 1.782974 -1.252583 17 1 0 0.851557 -1.783587 -1.251825 18 8 0 2.863474 -0.000295 -0.746214 19 8 0 1.967602 0.000241 1.577359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403182 0.000000 3 C 2.411878 1.391871 0.000000 4 C 2.792860 2.438453 1.421190 0.000000 5 C 2.429917 2.820700 2.438453 1.391871 0.000000 6 C 1.395250 2.429917 2.792860 2.411878 1.403182 7 H 4.146898 2.808264 2.166615 3.304565 4.499248 8 H 1.089460 2.158842 3.397252 3.882280 3.415888 9 H 2.165526 1.088337 2.158710 3.429605 3.909023 10 C 3.818197 2.556922 1.491824 2.455414 3.753247 11 C 4.279337 3.753247 2.455414 1.491824 2.556922 12 H 3.414972 3.909023 3.429605 2.158710 1.088337 13 H 2.157141 3.415888 3.882280 3.397252 2.158842 14 S 4.913312 3.928629 2.583605 2.583605 3.928629 15 H 4.827946 4.499249 3.304566 2.166615 2.808263 16 H 4.843788 4.374696 3.122855 2.164132 3.012935 17 H 4.299540 3.012934 2.164132 3.122856 4.374697 18 O 6.074178 5.028068 3.694390 3.694390 5.028068 19 O 5.394611 4.483601 3.318988 3.318987 4.483600 6 7 8 9 10 6 C 0.000000 7 H 4.827945 0.000000 8 H 2.157141 4.888232 0.000000 9 H 3.414972 2.720883 2.486755 0.000000 10 C 4.279337 1.108318 4.708350 2.812729 0.000000 11 C 3.818197 3.598977 5.368192 4.613650 2.676291 12 H 2.165526 5.412530 4.312684 4.997336 4.613650 13 H 1.089460 5.897318 2.484382 4.312684 5.368192 14 S 4.913312 2.434327 5.932303 4.442116 1.781846 15 H 4.146898 4.380790 5.897319 5.412531 3.598977 16 H 4.299540 4.322341 5.918860 5.226117 3.282485 17 H 4.843789 1.748794 5.115878 3.080423 1.108853 18 O 6.074178 3.294748 7.086921 5.440326 2.649901 19 O 5.394611 2.769734 6.353640 4.939478 2.639320 11 12 13 14 15 11 C 0.000000 12 H 2.812729 0.000000 13 H 4.708350 2.486755 0.000000 14 S 1.781846 4.442115 5.932303 0.000000 15 H 1.108318 2.720882 4.888232 2.434327 0.000000 16 H 1.108853 3.080424 5.115878 2.433534 1.748794 17 H 3.282485 5.226118 5.918860 2.433534 4.322341 18 O 2.649901 5.440327 7.086921 1.446070 3.294748 19 O 2.639320 4.939476 6.353639 1.445431 2.769733 16 17 18 19 16 H 0.000000 17 H 3.566560 0.000000 18 O 2.735613 2.735613 0.000000 19 O 3.525887 3.525887 2.490297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136642 0.6878829 0.6116834 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6466763237 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.995119098382E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154648 -0.000010415 -0.000671825 2 6 -0.000123874 0.000025847 -0.000099020 3 6 -0.000089224 -0.000006193 0.000425248 4 6 -0.000089223 0.000006381 0.000425246 5 6 -0.000123877 -0.000025876 -0.000099019 6 6 -0.000154648 0.000010146 -0.000671844 7 1 -0.000015304 0.000044413 0.000093844 8 1 -0.000005129 0.000003557 -0.000096111 9 1 -0.000009964 0.000002251 -0.000008940 10 6 -0.000090027 -0.000060493 0.000791218 11 6 -0.000090021 0.000060837 0.000791198 12 1 -0.000009964 -0.000002254 -0.000008943 13 1 -0.000005130 -0.000003597 -0.000096114 14 16 0.000302190 0.000000012 0.000118722 15 1 -0.000015310 -0.000044374 0.000093866 16 1 -0.000015136 0.000044144 0.000106320 17 1 -0.000015141 -0.000044093 0.000106337 18 8 -0.000753482 -0.000000165 -0.000967687 19 8 0.001457910 -0.000000128 -0.000232494 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457910 RMS 0.000338021 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011917233 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 15.87530 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.132124 -0.697504 -0.055183 2 6 0 -1.926790 -1.410189 -0.144741 3 6 0 -0.725935 -0.710537 -0.222168 4 6 0 -0.725867 0.710512 -0.222469 5 6 0 -1.926656 1.410311 -0.145337 6 6 0 -3.132058 0.697780 -0.055478 7 1 0 0.705677 -2.185376 0.462017 8 1 0 -4.072806 -1.242016 0.019290 9 1 0 -1.932966 -2.498513 -0.142715 10 6 0 0.626668 -1.339023 -0.249353 11 6 0 0.626796 1.338857 -0.249921 12 1 0 -1.932728 2.498637 -0.143772 13 1 0 -4.072687 1.242412 0.018765 14 16 0 1.731319 -0.000050 0.152199 15 1 0 0.705885 2.185505 0.461090 16 1 0 0.849682 1.792471 -1.236995 17 1 0 0.849511 -1.793077 -1.236234 18 8 0 2.855493 -0.000297 -0.757499 19 8 0 1.984034 0.000240 1.575405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403128 0.000000 3 C 2.412012 1.391963 0.000000 4 C 2.792950 2.438366 1.421049 0.000000 5 C 2.429849 2.820500 2.438366 1.391963 0.000000 6 C 1.395284 2.429849 2.792950 2.412012 1.403128 7 H 4.148491 2.810508 2.166281 3.302122 4.497446 8 H 1.089459 2.158835 3.397398 3.882371 3.415831 9 H 2.165473 1.088344 2.158725 3.429474 3.908830 10 C 3.818084 2.556591 1.491733 2.455741 3.753547 11 C 4.279506 3.753547 2.455741 1.491733 2.556591 12 H 3.414926 3.908830 3.429474 2.158725 1.088344 13 H 2.157175 3.415831 3.882371 3.397398 2.158835 14 S 4.917574 3.931721 2.585158 2.585158 3.931721 15 H 4.827898 4.497447 3.302122 2.166281 2.810508 16 H 4.842668 4.377082 3.126898 2.163852 3.007626 17 H 4.295181 3.007626 2.163852 3.126898 4.377083 18 O 6.068847 5.023295 3.690209 3.690209 5.023296 19 O 5.414863 4.499195 3.328724 3.328724 4.499194 6 7 8 9 10 6 C 0.000000 7 H 4.827898 0.000000 8 H 2.157175 4.890790 0.000000 9 H 3.414926 2.725104 2.486754 0.000000 10 C 4.279506 1.108424 4.708145 2.812030 0.000000 11 C 3.818084 3.596290 5.368392 4.614031 2.677880 12 H 2.165473 5.410003 4.312656 4.997150 4.614031 13 H 1.089459 5.897369 2.484428 4.312656 5.368392 14 S 4.917574 2.433841 5.937003 4.444803 1.781669 15 H 4.148491 4.370881 5.897370 5.410004 3.596290 16 H 4.295181 4.327892 5.917537 5.230021 3.291113 17 H 4.842669 1.748898 5.109718 3.071743 1.108945 18 O 6.068847 3.299015 7.081425 5.435842 2.649162 19 O 5.414863 2.765998 6.375735 4.953644 2.639282 11 12 13 14 15 11 C 0.000000 12 H 2.812030 0.000000 13 H 4.708145 2.486754 0.000000 14 S 1.781669 4.444803 5.937003 0.000000 15 H 1.108424 2.725103 4.890790 2.433841 0.000000 16 H 1.108945 3.071744 5.109718 2.433161 1.748899 17 H 3.291113 5.230022 5.917538 2.433161 4.327892 18 O 2.649162 5.435842 7.081425 1.446138 3.299015 19 O 2.639282 4.953643 6.375735 1.445469 2.765998 16 17 18 19 16 H 0.000000 17 H 3.585547 0.000000 18 O 2.732619 2.732619 0.000000 19 O 3.522561 3.522561 2.490357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148095 0.6869561 0.6107849 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5934784406 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.996838124777E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138069 -0.000010305 -0.000639198 2 6 -0.000113592 0.000025273 -0.000095343 3 6 -0.000084456 -0.000006594 0.000403466 4 6 -0.000084457 0.000006776 0.000403461 5 6 -0.000113595 -0.000025302 -0.000095349 6 6 -0.000138070 0.000010048 -0.000639210 7 1 -0.000014660 0.000044109 0.000088792 8 1 -0.000003385 0.000003531 -0.000091312 9 1 -0.000009118 0.000002205 -0.000008592 10 6 -0.000084804 -0.000056756 0.000757419 11 6 -0.000084799 0.000057088 0.000757405 12 1 -0.000009119 -0.000002208 -0.000008593 13 1 -0.000003385 -0.000003570 -0.000091312 14 16 0.000280086 0.000000010 0.000113330 15 1 -0.000014664 -0.000044071 0.000088810 16 1 -0.000014466 0.000041356 0.000103432 17 1 -0.000014470 -0.000041311 0.000103447 18 8 -0.000737395 -0.000000151 -0.000911793 19 8 0.001382420 -0.000000127 -0.000238862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382420 RMS 0.000321886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012634898 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.11961 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.134417 -0.697524 -0.065195 2 6 0 -1.928475 -1.410092 -0.146254 3 6 0 -0.727020 -0.710467 -0.215852 4 6 0 -0.726952 0.710445 -0.216152 5 6 0 -1.928340 1.410214 -0.146851 6 6 0 -3.134351 0.697795 -0.065490 7 1 0 0.703089 -2.180278 0.481145 8 1 0 -4.075610 -1.242042 0.002434 9 1 0 -1.934604 -2.498423 -0.144339 10 6 0 0.625196 -1.339794 -0.237433 11 6 0 0.625324 1.339633 -0.238001 12 1 0 -1.934366 2.498546 -0.145396 13 1 0 -4.075491 1.242431 0.001909 14 16 0 1.732697 -0.000050 0.152786 15 1 0 0.703297 2.180415 0.480220 16 1 0 0.847676 1.801981 -1.221235 17 1 0 0.847504 -1.802580 -1.220470 18 8 0 2.847312 -0.000299 -0.768697 19 8 0 2.000402 0.000238 1.573290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403076 0.000000 3 C 2.412142 1.392054 0.000000 4 C 2.793036 2.438282 1.420911 0.000000 5 C 2.429783 2.820306 2.438282 1.392054 0.000000 6 C 1.395318 2.429783 2.793036 2.412142 1.403076 7 H 4.150121 2.812817 2.165955 3.299624 4.495601 8 H 1.089457 2.158828 3.397539 3.882459 3.415774 9 H 2.165423 1.088350 2.158741 3.429346 3.908643 10 C 3.817967 2.556265 1.491645 2.456061 3.753838 11 C 4.279664 3.753838 2.456061 1.491645 2.556265 12 H 3.414882 3.908643 3.429346 2.158741 1.088350 13 H 2.157208 3.415774 3.882459 3.397539 2.158828 14 S 4.921665 3.934695 2.586657 2.586657 3.934695 15 H 4.827842 4.495602 3.299624 2.165955 2.812817 16 H 4.841592 4.379499 3.130951 2.163584 3.002340 17 H 4.290863 3.002340 2.163584 3.130952 4.379499 18 O 6.063178 5.018276 3.685896 3.685896 5.018276 19 O 5.434875 4.514635 3.338406 3.338406 4.514635 6 7 8 9 10 6 C 0.000000 7 H 4.827842 0.000000 8 H 2.157208 4.893405 0.000000 9 H 3.414882 2.729445 2.486753 0.000000 10 C 4.279664 1.108528 4.707936 2.811346 0.000000 11 C 3.817967 3.593465 5.368578 4.614400 2.679427 12 H 2.165423 5.407413 4.312630 4.996970 4.614400 13 H 1.089457 5.897409 2.484473 4.312630 5.368578 14 S 4.921665 2.433373 5.941513 4.447387 1.781500 15 H 4.150121 4.360693 5.897409 5.407414 3.593466 16 H 4.290863 4.333289 5.916264 5.233953 3.299714 17 H 4.841593 1.749002 5.103601 3.063068 1.109033 18 O 6.063178 3.303348 7.075551 5.431130 2.648450 19 O 5.434875 2.762327 6.397559 4.967678 2.639241 11 12 13 14 15 11 C 0.000000 12 H 2.811346 0.000000 13 H 4.707936 2.486753 0.000000 14 S 1.781500 4.447387 5.941513 0.000000 15 H 1.108528 2.729445 4.893405 2.433373 0.000000 16 H 1.109033 3.063068 5.103601 2.432800 1.749002 17 H 3.299715 5.233954 5.916264 2.432800 4.333289 18 O 2.648451 5.431131 7.075551 1.446202 3.303348 19 O 2.639241 4.967677 6.397558 1.445509 2.762327 16 17 18 19 16 H 0.000000 17 H 3.604561 0.000000 18 O 2.729753 2.729753 0.000000 19 O 3.519151 3.519151 2.490414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158949 0.6860672 0.6099229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5423965401 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.998474866038E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122541 -0.000010125 -0.000607259 2 6 -0.000103754 0.000024719 -0.000091635 3 6 -0.000079862 -0.000007068 0.000382304 4 6 -0.000079862 0.000007239 0.000382296 5 6 -0.000103756 -0.000024748 -0.000091625 6 6 -0.000122541 0.000009880 -0.000607263 7 1 -0.000014017 0.000043750 0.000083763 8 1 -0.000001757 0.000003506 -0.000086629 9 1 -0.000008317 0.000002162 -0.000008241 10 6 -0.000079697 -0.000053092 0.000723910 11 6 -0.000079692 0.000053408 0.000723891 12 1 -0.000008317 -0.000002164 -0.000008238 13 1 -0.000001757 -0.000003543 -0.000086626 14 16 0.000259141 0.000000009 0.000107992 15 1 -0.000014021 -0.000043712 0.000083780 16 1 -0.000013809 0.000038590 0.000100515 17 1 -0.000013812 -0.000038547 0.000100532 18 8 -0.000720199 -0.000000148 -0.000857348 19 8 0.001308570 -0.000000115 -0.000244120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308570 RMS 0.000306095 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013416210 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.36392 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.136575 -0.697542 -0.075193 2 6 0 -1.930087 -1.409999 -0.147782 3 6 0 -0.728088 -0.710399 -0.209559 4 6 0 -0.728020 0.710379 -0.209860 5 6 0 -1.929953 1.410120 -0.148378 6 6 0 -3.136509 0.697810 -0.075488 7 1 0 0.700497 -2.175039 0.500338 8 1 0 -4.078228 -1.242067 -0.014382 9 1 0 -1.936171 -2.498337 -0.145976 10 6 0 0.623733 -1.340543 -0.225459 11 6 0 0.623861 1.340388 -0.226028 12 1 0 -1.935932 2.498459 -0.147033 13 1 0 -4.078109 1.242449 -0.014907 14 16 0 1.734017 -0.000050 0.153373 15 1 0 0.700704 2.175184 0.499415 16 1 0 0.845707 1.811500 -1.205304 17 1 0 0.845535 -1.812092 -1.204536 18 8 0 2.838935 -0.000301 -0.779808 19 8 0 2.016701 0.000237 1.571013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403024 0.000000 3 C 2.412267 1.392142 0.000000 4 C 2.793120 2.438201 1.420778 0.000000 5 C 2.429719 2.820119 2.438201 1.392142 0.000000 6 C 1.395352 2.429719 2.793120 2.412267 1.403024 7 H 4.151789 2.815194 2.165636 3.297071 4.493714 8 H 1.089455 2.158820 3.397676 3.882544 3.415719 9 H 2.165373 1.088356 2.158756 3.429223 3.908463 10 C 3.817846 2.555945 1.491560 2.456371 3.754118 11 C 4.279812 3.754118 2.456371 1.491560 2.555945 12 H 3.414840 3.908463 3.429223 2.158756 1.088356 13 H 2.157241 3.415719 3.882544 3.397676 2.158820 14 S 4.925587 3.937551 2.588102 2.588102 3.937551 15 H 4.827779 4.493714 3.297072 2.165636 2.815194 16 H 4.840560 4.381945 3.135013 2.163329 2.997079 17 H 4.286588 2.997079 2.163329 3.135014 4.381946 18 O 6.057173 5.013011 3.681449 3.681450 5.013011 19 O 5.454644 4.529918 3.348030 3.348030 4.529917 6 7 8 9 10 6 C 0.000000 7 H 4.827778 0.000000 8 H 2.157241 4.896078 0.000000 9 H 3.414840 2.733909 2.486753 0.000000 10 C 4.279812 1.108629 4.707726 2.810678 0.000000 11 C 3.817846 3.590502 5.368752 4.614756 2.680931 12 H 2.165373 5.404760 4.312605 4.996796 4.614756 13 H 1.089455 5.897438 2.484516 4.312605 5.368752 14 S 4.925587 2.432925 5.945833 4.449867 1.781338 15 H 4.151789 4.350223 5.897438 5.404761 3.590502 16 H 4.286588 4.338524 5.915040 5.237911 3.308284 17 H 4.840560 1.749103 5.097532 3.054401 1.109119 18 O 6.057173 3.307745 7.069299 5.426192 2.647767 19 O 5.454644 2.758725 6.419108 4.981577 2.639198 11 12 13 14 15 11 C 0.000000 12 H 2.810678 0.000000 13 H 4.707726 2.486753 0.000000 14 S 1.781338 4.449867 5.945833 0.000000 15 H 1.108629 2.733908 4.896078 2.432925 0.000000 16 H 1.109119 3.054402 5.097532 2.432449 1.749103 17 H 3.308284 5.237912 5.915040 2.432449 4.338524 18 O 2.647767 5.426192 7.069299 1.446261 3.307745 19 O 2.639198 4.981576 6.419107 1.445550 2.758725 16 17 18 19 16 H 0.000000 17 H 3.623591 0.000000 18 O 2.727017 2.727017 0.000000 19 O 3.515656 3.515656 2.490468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169222 0.6852158 0.6090974 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4934295187 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.100003093980 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107932 -0.000010039 -0.000575998 2 6 -0.000094523 0.000024187 -0.000087845 3 6 -0.000075361 -0.000007426 0.000361705 4 6 -0.000075360 0.000007586 0.000361706 5 6 -0.000094527 -0.000024215 -0.000087845 6 6 -0.000107932 0.000009806 -0.000576014 7 1 -0.000013376 0.000043331 0.000078767 8 1 -0.000000241 0.000003481 -0.000082058 9 1 -0.000007557 0.000002120 -0.000007882 10 6 -0.000074726 -0.000049568 0.000690684 11 6 -0.000074720 0.000049868 0.000690667 12 1 -0.000007557 -0.000002122 -0.000007886 13 1 -0.000000242 -0.000003516 -0.000082060 14 16 0.000239417 0.000000011 0.000102736 15 1 -0.000013381 -0.000043298 0.000078789 16 1 -0.000013177 0.000035834 0.000097568 17 1 -0.000013182 -0.000035788 0.000097582 18 8 -0.000701953 -0.000000132 -0.000804353 19 8 0.001236333 -0.000000120 -0.000248264 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236333 RMS 0.000290638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014259093 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.60823 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.138599 -0.697561 -0.085177 2 6 0 -1.931628 -1.409909 -0.149323 3 6 0 -0.729138 -0.710333 -0.203291 4 6 0 -0.729070 0.710316 -0.203591 5 6 0 -1.931493 1.410030 -0.149920 6 6 0 -3.138532 0.697824 -0.085472 7 1 0 0.697901 -2.169659 0.519591 8 1 0 -4.080660 -1.242090 -0.031157 9 1 0 -1.937665 -2.498253 -0.147624 10 6 0 0.622278 -1.341269 -0.213435 11 6 0 0.622406 1.341119 -0.214004 12 1 0 -1.937426 2.498375 -0.148681 13 1 0 -4.080542 1.242466 -0.031683 14 16 0 1.735277 -0.000050 0.153958 15 1 0 0.698109 2.169813 0.518671 16 1 0 0.843776 1.821021 -1.189204 17 1 0 0.843602 -1.821606 -1.188432 18 8 0 2.830360 -0.000303 -0.790828 19 8 0 2.032928 0.000236 1.568575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402974 0.000000 3 C 2.412388 1.392229 0.000000 4 C 2.793201 2.438123 1.420649 0.000000 5 C 2.429658 2.819939 2.438123 1.392229 0.000000 6 C 1.395385 2.429658 2.793201 2.412388 1.402974 7 H 4.153499 2.817639 2.165325 3.294465 4.491785 8 H 1.089454 2.158812 3.397808 3.882626 3.415665 9 H 2.165326 1.088362 2.158771 3.429103 3.908289 10 C 3.817723 2.555632 1.491478 2.456673 3.754387 11 C 4.279950 3.754388 2.456673 1.491478 2.555632 12 H 3.414800 3.908289 3.429103 2.158771 1.088362 13 H 2.157272 3.415665 3.882626 3.397808 2.158812 14 S 4.929338 3.940288 2.589492 2.589492 3.940288 15 H 4.827710 4.491785 3.294465 2.165325 2.817639 16 H 4.839571 4.384419 3.139082 2.163087 2.991846 17 H 4.282357 2.991846 2.163087 3.139083 4.384419 18 O 6.050834 5.007499 3.676870 3.676870 5.007499 19 O 5.474167 4.545040 3.357592 3.357592 4.545039 6 7 8 9 10 6 C 0.000000 7 H 4.827710 0.000000 8 H 2.157272 4.898812 0.000000 9 H 3.414800 2.738495 2.486753 0.000000 10 C 4.279950 1.108727 4.707514 2.810027 0.000000 11 C 3.817723 3.587398 5.368914 4.615100 2.682388 12 H 2.165326 5.402044 4.312580 4.996628 4.615100 13 H 1.089454 5.897459 2.484557 4.312580 5.368914 14 S 4.929338 2.432496 5.949963 4.452243 1.781183 15 H 4.153499 4.339472 5.897459 5.402045 3.587398 16 H 4.282357 4.343592 5.913865 5.241892 3.316815 17 H 4.839571 1.749203 5.091511 3.045748 1.109201 18 O 6.050834 3.312202 7.062673 5.421027 2.647112 19 O 5.474167 2.755196 6.440379 4.995337 2.639154 11 12 13 14 15 11 C 0.000000 12 H 2.810027 0.000000 13 H 4.707514 2.486753 0.000000 14 S 1.781183 4.452243 5.949963 0.000000 15 H 1.108727 2.738495 4.898812 2.432496 0.000000 16 H 1.109201 3.045748 5.091511 2.432110 1.749203 17 H 3.316816 5.241893 5.913865 2.432110 4.343592 18 O 2.647112 5.421027 7.062673 1.446316 3.312203 19 O 2.639153 4.995336 6.440379 1.445593 2.755196 16 17 18 19 16 H 0.000000 17 H 3.642627 0.000000 18 O 2.724416 2.724416 0.000000 19 O 3.512078 3.512078 2.490519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178927 0.6844020 0.6083082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4465776625 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.100150791861 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094306 -0.000009892 -0.000545413 2 6 -0.000085723 0.000023677 -0.000084039 3 6 -0.000071020 -0.000007843 0.000341694 4 6 -0.000071021 0.000007997 0.000341686 5 6 -0.000085724 -0.000023704 -0.000084038 6 6 -0.000094306 0.000009669 -0.000545420 7 1 -0.000012739 0.000042857 0.000073809 8 1 0.000001169 0.000003458 -0.000077592 9 1 -0.000006841 0.000002079 -0.000007528 10 6 -0.000069868 -0.000046130 0.000657749 11 6 -0.000069864 0.000046417 0.000657737 12 1 -0.000006841 -0.000002082 -0.000007528 13 1 0.000001170 -0.000003492 -0.000077590 14 16 0.000220766 0.000000009 0.000097535 15 1 -0.000012743 -0.000042825 0.000073826 16 1 -0.000012583 0.000033097 0.000094595 17 1 -0.000012586 -0.000033057 0.000094607 18 8 -0.000682655 -0.000000122 -0.000752792 19 8 0.001165712 -0.000000115 -0.000251300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165712 RMS 0.000275505 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015176332 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 16.85255 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.140488 -0.697579 -0.095146 2 6 0 -1.933095 -1.409823 -0.150877 3 6 0 -0.730170 -0.710269 -0.197044 4 6 0 -0.730103 0.710255 -0.197345 5 6 0 -1.932960 1.409943 -0.151474 6 6 0 -3.140422 0.697838 -0.095441 7 1 0 0.695305 -2.164137 0.538896 8 1 0 -4.082909 -1.242113 -0.047894 9 1 0 -1.939086 -2.498173 -0.149283 10 6 0 0.620832 -1.341971 -0.201363 11 6 0 0.620960 1.341826 -0.201932 12 1 0 -1.938848 2.498294 -0.150341 13 1 0 -4.082791 1.242482 -0.048419 14 16 0 1.736478 -0.000050 0.154542 15 1 0 0.695511 2.164299 0.537979 16 1 0 0.841881 1.830540 -1.172937 17 1 0 0.841707 -1.831118 -1.172161 18 8 0 2.821591 -0.000305 -0.801757 19 8 0 2.049081 0.000234 1.565975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402924 0.000000 3 C 2.412504 1.392312 0.000000 4 C 2.793278 2.438048 1.420525 0.000000 5 C 2.429598 2.819766 2.438048 1.392312 0.000000 6 C 1.395418 2.429598 2.793278 2.412504 1.402924 7 H 4.155251 2.820153 2.165022 3.291804 4.489815 8 H 1.089453 2.158804 3.397935 3.882704 3.415613 9 H 2.165280 1.088368 2.158786 3.428988 3.908121 10 C 3.817598 2.555327 1.491400 2.456964 3.754647 11 C 4.280078 3.754647 2.456964 1.491400 2.555327 12 H 3.414761 3.908121 3.428988 2.158786 1.088368 13 H 2.157303 3.415613 3.882704 3.397935 2.158804 14 S 4.932919 3.942905 2.590826 2.590826 3.942905 15 H 4.827638 4.489815 3.291804 2.165022 2.820153 16 H 4.838625 4.386918 3.143156 2.162857 2.986643 17 H 4.278171 2.986643 2.162857 3.143156 4.386919 18 O 6.044161 5.001742 3.672157 3.672157 5.001742 19 O 5.493442 4.559996 3.367090 3.367090 4.559996 6 7 8 9 10 6 C 0.000000 7 H 4.827638 0.000000 8 H 2.157303 4.901610 0.000000 9 H 3.414761 2.743207 2.486754 0.000000 10 C 4.280078 1.108823 4.707303 2.809394 0.000000 11 C 3.817598 3.584150 5.369065 4.615430 2.683797 12 H 2.165280 5.399266 4.312557 4.996467 4.615430 13 H 1.089453 5.897473 2.484596 4.312557 5.369065 14 S 4.932919 2.432086 5.953903 4.454514 1.781035 15 H 4.155251 4.328437 5.897474 5.399266 3.584150 16 H 4.278171 4.348484 5.912739 5.245894 3.325304 17 H 4.838625 1.749301 5.085543 3.037112 1.109279 18 O 6.044161 3.316718 7.055673 5.415636 2.646485 19 O 5.493441 2.751746 6.461370 5.008955 2.639108 11 12 13 14 15 11 C 0.000000 12 H 2.809394 0.000000 13 H 4.707303 2.486754 0.000000 14 S 1.781035 4.454514 5.953903 0.000000 15 H 1.108823 2.743207 4.901610 2.432086 0.000000 16 H 1.109279 3.037112 5.085543 2.431783 1.749301 17 H 3.325304 5.245894 5.912739 2.431783 4.348484 18 O 2.646485 5.415636 7.055673 1.446367 3.316718 19 O 2.639108 5.008954 6.461370 1.445636 2.751746 16 17 18 19 16 H 0.000000 17 H 3.661658 0.000000 18 O 2.721951 2.721951 0.000000 19 O 3.508418 3.508418 2.490567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188082 0.6836257 0.6075553 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4018404394 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.100290732766 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081582 -0.000009763 -0.000515474 2 6 -0.000077427 0.000023187 -0.000080200 3 6 -0.000066812 -0.000008227 0.000322218 4 6 -0.000066811 0.000008371 0.000322212 5 6 -0.000077430 -0.000023214 -0.000080194 6 6 -0.000081582 0.000009553 -0.000515482 7 1 -0.000012104 0.000042324 0.000068888 8 1 0.000002477 0.000003437 -0.000073225 9 1 -0.000006166 0.000002040 -0.000007169 10 6 -0.000065137 -0.000042821 0.000625112 11 6 -0.000065133 0.000043093 0.000625097 12 1 -0.000006166 -0.000002043 -0.000007169 13 1 0.000002476 -0.000003468 -0.000073224 14 16 0.000203217 0.000000010 0.000092410 15 1 -0.000012108 -0.000042294 0.000068906 16 1 -0.000012016 0.000030381 0.000091591 17 1 -0.000012019 -0.000030341 0.000091603 18 8 -0.000662358 -0.000000115 -0.000702648 19 8 0.001096679 -0.000000109 -0.000253251 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096679 RMS 0.000260687 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016175565 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.09686 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.142244 -0.697597 -0.105101 2 6 0 -1.934489 -1.409740 -0.152442 3 6 0 -0.731184 -0.710208 -0.190820 4 6 0 -0.731117 0.710197 -0.191121 5 6 0 -1.934354 1.409860 -0.153039 6 6 0 -3.142177 0.697852 -0.105396 7 1 0 0.692708 -2.158474 0.558249 8 1 0 -4.084975 -1.242135 -0.064592 9 1 0 -1.940434 -2.498096 -0.150952 10 6 0 0.619395 -1.342647 -0.189243 11 6 0 0.619523 1.342508 -0.189812 12 1 0 -1.940196 2.498217 -0.152010 13 1 0 -4.084856 1.242497 -0.065117 14 16 0 1.737620 -0.000050 0.155124 15 1 0 0.692914 2.158645 0.557334 16 1 0 0.840022 1.840052 -1.156506 17 1 0 0.839846 -1.840622 -1.155725 18 8 0 2.812627 -0.000306 -0.812591 19 8 0 2.065157 0.000233 1.563212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402876 0.000000 3 C 2.412616 1.392393 0.000000 4 C 2.793352 2.437977 1.420404 0.000000 5 C 2.429541 2.819600 2.437977 1.392393 0.000000 6 C 1.395449 2.429541 2.793352 2.412616 1.402876 7 H 4.157048 2.822737 2.164728 3.289088 4.487805 8 H 1.089451 2.158796 3.398057 3.882779 3.415563 9 H 2.165235 1.088373 2.158800 3.428878 3.907961 10 C 3.817473 2.555030 1.491324 2.457245 3.754895 11 C 4.280198 3.754895 2.457245 1.491324 2.555030 12 H 3.414725 3.907961 3.428878 2.158800 1.088373 13 H 2.157333 3.415563 3.882779 3.398057 2.158796 14 S 4.936331 3.945403 2.592103 2.592103 3.945403 15 H 4.827564 4.487805 3.289089 2.164728 2.822737 16 H 4.837722 4.389442 3.147231 2.162641 2.981471 17 H 4.274033 2.981471 2.162641 3.147231 4.389442 18 O 6.037155 4.995739 3.667310 3.667310 4.995739 19 O 5.512464 4.574785 3.376519 3.376519 4.574785 6 7 8 9 10 6 C 0.000000 7 H 4.827563 0.000000 8 H 2.157333 4.904473 0.000000 9 H 3.414725 2.748044 2.486755 0.000000 10 C 4.280198 1.108915 4.707094 2.808782 0.000000 11 C 3.817473 3.580758 5.369205 4.615748 2.685155 12 H 2.165235 5.396426 4.312534 4.996313 4.615748 13 H 1.089451 5.897483 2.484633 4.312534 5.369205 14 S 4.936331 2.431696 5.957655 4.456680 1.780894 15 H 4.157048 4.317119 5.897484 5.396427 3.580758 16 H 4.274033 4.353194 5.911662 5.249914 3.333744 17 H 4.837722 1.749396 5.079628 3.028498 1.109354 18 O 6.037156 3.321287 7.048301 5.410019 2.645885 19 O 5.512464 2.748379 6.482079 5.022427 2.639063 11 12 13 14 15 11 C 0.000000 12 H 2.808782 0.000000 13 H 4.707094 2.486755 0.000000 14 S 1.780894 4.456680 5.957655 0.000000 15 H 1.108915 2.748044 4.904473 2.431696 0.000000 16 H 1.109354 3.028498 5.079628 2.431467 1.749396 17 H 3.333744 5.249915 5.911662 2.431467 4.353194 18 O 2.645885 5.410020 7.048301 1.446413 3.321287 19 O 2.639063 5.022426 6.482079 1.445681 2.748379 16 17 18 19 16 H 0.000000 17 H 3.680675 0.000000 18 O 2.719627 2.719627 0.000000 19 O 3.504677 3.504677 2.490613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196699 0.6828866 0.6068384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3592165424 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.100423064125 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069745 -0.000009633 -0.000486164 2 6 -0.000069605 0.000022720 -0.000076331 3 6 -0.000062747 -0.000008602 0.000303263 4 6 -0.000062746 0.000008737 0.000303257 5 6 -0.000069607 -0.000022746 -0.000076325 6 6 -0.000069745 0.000009434 -0.000486169 7 1 -0.000011473 0.000041733 0.000064009 8 1 0.000003684 0.000003415 -0.000068960 9 1 -0.000005530 0.000002003 -0.000006809 10 6 -0.000060524 -0.000039635 0.000592766 11 6 -0.000060521 0.000039893 0.000592752 12 1 -0.000005531 -0.000002006 -0.000006809 13 1 0.000003684 -0.000003445 -0.000068958 14 16 0.000186731 0.000000009 0.000087359 15 1 -0.000011477 -0.000041705 0.000064026 16 1 -0.000011478 0.000027688 0.000088558 17 1 -0.000011480 -0.000027649 0.000088570 18 8 -0.000641102 -0.000000106 -0.000653888 19 8 0.001029211 -0.000000106 -0.000254145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029211 RMS 0.000246173 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017270124 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.34117 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.143866 -0.697615 -0.115041 2 6 0 -1.935809 -1.409661 -0.154019 3 6 0 -0.732179 -0.710149 -0.184616 4 6 0 -0.732112 0.710140 -0.184917 5 6 0 -1.935674 1.409780 -0.154616 6 6 0 -3.143799 0.697866 -0.115337 7 1 0 0.690112 -2.152669 0.577642 8 1 0 -4.086858 -1.242156 -0.081252 9 1 0 -1.941709 -2.498022 -0.152630 10 6 0 0.617967 -1.343297 -0.177078 11 6 0 0.618096 1.343163 -0.177648 12 1 0 -1.941471 2.498142 -0.153688 13 1 0 -4.086739 1.242512 -0.081778 14 16 0 1.738703 -0.000050 0.155703 15 1 0 0.690317 2.152848 0.576730 16 1 0 0.838196 1.849551 -1.139911 17 1 0 0.838020 -1.850114 -1.139127 18 8 0 2.803471 -0.000308 -0.823328 19 8 0 2.081153 0.000232 1.560287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402829 0.000000 3 C 2.412722 1.392472 0.000000 4 C 2.793423 2.437909 1.420289 0.000000 5 C 2.429486 2.819441 2.437909 1.392472 0.000000 6 C 1.395480 2.429486 2.793423 2.412722 1.402829 7 H 4.158891 2.825393 2.164443 3.286319 4.485755 8 H 1.089450 2.158787 3.398173 3.882851 3.415514 9 H 2.165193 1.088378 2.158814 3.428772 3.907807 10 C 3.817348 2.554743 1.491251 2.457515 3.755133 11 C 4.280309 3.755133 2.457515 1.491251 2.554743 12 H 3.414690 3.907807 3.428772 2.158814 1.088378 13 H 2.157361 3.415514 3.882851 3.398173 2.158787 14 S 4.939573 3.947780 2.593322 2.593322 3.947780 15 H 4.827488 4.485755 3.286319 2.164443 2.825393 16 H 4.836862 4.391987 3.151307 2.162438 2.976334 17 H 4.269944 2.976334 2.162438 3.151307 4.391987 18 O 6.029819 4.989491 3.662329 3.662329 4.989491 19 O 5.531232 4.589403 3.385877 3.385877 4.589403 6 7 8 9 10 6 C 0.000000 7 H 4.827488 0.000000 8 H 2.157361 4.907404 0.000000 9 H 3.414690 2.753007 2.486756 0.000000 10 C 4.280309 1.109005 4.706888 2.808190 0.000000 11 C 3.817348 3.577218 5.369334 4.616051 2.686460 12 H 2.165193 5.393526 4.312513 4.996165 4.616051 13 H 1.089450 5.897490 2.484668 4.312513 5.369334 14 S 4.939573 2.431326 5.961219 4.458741 1.780760 15 H 4.158891 4.305518 5.897490 5.393526 3.577218 16 H 4.269944 4.357716 5.910632 5.253950 3.342129 17 H 4.836862 1.749490 5.073769 3.019910 1.109425 18 O 6.029819 3.325908 7.040561 5.404179 2.645313 19 O 5.531232 2.745099 6.502502 5.035750 2.639018 11 12 13 14 15 11 C 0.000000 12 H 2.808190 0.000000 13 H 4.706888 2.486756 0.000000 14 S 1.780760 4.458741 5.961219 0.000000 15 H 1.109005 2.753007 4.907404 2.431326 0.000000 16 H 1.109425 3.019910 5.073769 2.431163 1.749490 17 H 3.342129 5.253950 5.910632 2.431163 4.357716 18 O 2.645314 5.404179 7.040561 1.446456 3.325908 19 O 2.639018 5.035749 6.502502 1.445727 2.745099 16 17 18 19 16 H 0.000000 17 H 3.699665 0.000000 18 O 2.717445 2.717445 0.000000 19 O 3.500856 3.500856 2.490656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204795 0.6821848 0.6061576 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3187051155 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.100547928115 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058777 -0.000009484 -0.000457456 2 6 -0.000062226 0.000022276 -0.000072442 3 6 -0.000058835 -0.000008988 0.000284804 4 6 -0.000058835 0.000009115 0.000284798 5 6 -0.000062228 -0.000022301 -0.000072432 6 6 -0.000058776 0.000009296 -0.000457461 7 1 -0.000010846 0.000041083 0.000059173 8 1 0.000004797 0.000003395 -0.000064792 9 1 -0.000004935 0.000001968 -0.000006450 10 6 -0.000056027 -0.000036570 0.000560711 11 6 -0.000056023 0.000036813 0.000560697 12 1 -0.000004935 -0.000001970 -0.000006449 13 1 0.000004797 -0.000003423 -0.000064790 14 16 0.000171274 0.000000009 0.000082383 15 1 -0.000010850 -0.000041057 0.000059190 16 1 -0.000010966 0.000025022 0.000085497 17 1 -0.000010968 -0.000024984 0.000085508 18 8 -0.000618922 -0.000000099 -0.000606481 19 8 0.000963283 -0.000000100 -0.000254009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963283 RMS 0.000231951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018481413 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.58549 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.145354 -0.697632 -0.124967 2 6 0 -1.937055 -1.409585 -0.155606 3 6 0 -0.733155 -0.710092 -0.178432 4 6 0 -0.733087 0.710087 -0.178733 5 6 0 -1.936920 1.409704 -0.156202 6 6 0 -3.145288 0.697879 -0.125263 7 1 0 0.687518 -2.146723 0.597069 8 1 0 -4.088559 -1.242177 -0.097875 9 1 0 -1.942911 -2.497952 -0.154317 10 6 0 0.616550 -1.343919 -0.164871 11 6 0 0.616678 1.343791 -0.165440 12 1 0 -1.942673 2.498072 -0.155375 13 1 0 -4.088441 1.242525 -0.098401 14 16 0 1.739727 -0.000050 0.156281 15 1 0 0.687723 2.146910 0.596159 16 1 0 0.836405 1.859032 -1.123157 17 1 0 0.836228 -1.859588 -1.122369 18 8 0 2.794124 -0.000310 -0.833968 19 8 0 2.097065 0.000230 1.557199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402784 0.000000 3 C 2.412824 1.392547 0.000000 4 C 2.793491 2.437844 1.420179 0.000000 5 C 2.429434 2.819289 2.437844 1.392547 0.000000 6 C 1.395510 2.429434 2.793491 2.412824 1.402784 7 H 4.160783 2.828122 2.164168 3.283496 4.483667 8 H 1.089449 2.158779 3.398285 3.882919 3.415468 9 H 2.165152 1.088383 2.158827 3.428670 3.907661 10 C 3.817224 2.554465 1.491182 2.457774 3.755360 11 C 4.280412 3.755360 2.457774 1.491182 2.554465 12 H 3.414657 3.907661 3.428670 2.158827 1.088383 13 H 2.157388 3.415468 3.882919 3.398285 2.158779 14 S 4.942645 3.950037 2.594482 2.594482 3.950037 15 H 4.827414 4.483667 3.283497 2.164168 2.828122 16 H 4.836043 4.394553 3.155380 2.162248 2.971234 17 H 4.265905 2.971234 2.162249 3.155380 4.394553 18 O 6.022154 4.982999 3.657214 3.657214 4.982999 19 O 5.549744 4.603846 3.395161 3.395161 4.603846 6 7 8 9 10 6 C 0.000000 7 H 4.827413 0.000000 8 H 2.157388 4.910404 0.000000 9 H 3.414657 2.758098 2.486757 0.000000 10 C 4.280412 1.109091 4.706685 2.807622 0.000000 11 C 3.817224 3.573531 5.369455 4.616341 2.687710 12 H 2.165152 5.390565 4.312492 4.996023 4.616341 13 H 1.089449 5.897496 2.484702 4.312492 5.369455 14 S 4.942645 2.430976 5.964595 4.460696 1.780632 15 H 4.160783 4.293633 5.897496 5.390565 3.573531 16 H 4.265905 4.362043 5.909650 5.257999 3.350455 17 H 4.836044 1.749580 5.067969 3.011353 1.109493 18 O 6.022154 3.330577 7.032452 5.398114 2.644769 19 O 5.549743 2.741911 6.522637 5.048922 2.638975 11 12 13 14 15 11 C 0.000000 12 H 2.807622 0.000000 13 H 4.706685 2.486757 0.000000 14 S 1.780632 4.460696 5.964595 0.000000 15 H 1.109091 2.758097 4.910404 2.430976 0.000000 16 H 1.109493 3.011353 5.067969 2.430871 1.749580 17 H 3.350455 5.257999 5.909651 2.430871 4.362043 18 O 2.644770 5.398114 7.032452 1.446494 3.330577 19 O 2.638975 5.048921 6.522637 1.445774 2.741911 16 17 18 19 16 H 0.000000 17 H 3.718619 0.000000 18 O 2.715409 2.715409 0.000000 19 O 3.496958 3.496958 2.490696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212382 0.6815200 0.6055126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2803054735 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.100665461368 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048610 -0.000009388 -0.000429335 2 6 -0.000055358 0.000021856 -0.000068528 3 6 -0.000055044 -0.000009308 0.000266819 4 6 -0.000055043 0.000009426 0.000266815 5 6 -0.000055360 -0.000021879 -0.000068522 6 6 -0.000048609 0.000009211 -0.000429342 7 1 -0.000010223 0.000040374 0.000054384 8 1 0.000005817 0.000003375 -0.000060714 9 1 -0.000004379 0.000001934 -0.000006089 10 6 -0.000051653 -0.000033651 0.000528941 11 6 -0.000051649 0.000033880 0.000528929 12 1 -0.000004380 -0.000001936 -0.000006090 13 1 0.000005817 -0.000003402 -0.000060714 14 16 0.000156818 0.000000009 0.000077493 15 1 -0.000010227 -0.000040350 0.000054401 16 1 -0.000010477 0.000022382 0.000082404 17 1 -0.000010480 -0.000022346 0.000082413 18 8 -0.000595827 -0.000000087 -0.000560431 19 8 0.000898869 -0.000000101 -0.000252834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898869 RMS 0.000218012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019808478 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 17.82980 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.146709 -0.697648 -0.134879 2 6 0 -1.938226 -1.409513 -0.157201 3 6 0 -0.734111 -0.710038 -0.172266 4 6 0 -0.734043 0.710035 -0.172567 5 6 0 -1.938092 1.409631 -0.157798 6 6 0 -3.146643 0.697891 -0.135174 7 1 0 0.684929 -2.140635 0.616524 8 1 0 -4.090079 -1.242196 -0.114462 9 1 0 -1.944039 -2.497885 -0.156011 10 6 0 0.615142 -1.344514 -0.152623 11 6 0 0.615270 1.344390 -0.153192 12 1 0 -1.943801 2.498004 -0.157069 13 1 0 -4.089961 1.242537 -0.114988 14 16 0 1.740693 -0.000050 0.156855 15 1 0 0.685133 2.140831 0.615617 16 1 0 0.834646 1.868489 -1.106245 17 1 0 0.834468 -1.869038 -1.105453 18 8 0 2.784586 -0.000312 -0.844507 19 8 0 2.112892 0.000229 1.553947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402741 0.000000 3 C 2.412920 1.392619 0.000000 4 C 2.793555 2.437782 1.420074 0.000000 5 C 2.429384 2.819145 2.437782 1.392619 0.000000 6 C 1.395539 2.429384 2.793555 2.412920 1.402741 7 H 4.162724 2.830924 2.163902 3.280620 4.481541 8 H 1.089448 2.158771 3.398391 3.882984 3.415423 9 H 2.165113 1.088388 2.158839 3.428574 3.907521 10 C 3.817103 2.554199 1.491116 2.458021 3.755575 11 C 4.280507 3.755575 2.458021 1.491116 2.554199 12 H 3.414626 3.907521 3.428574 2.158839 1.088388 13 H 2.157415 3.415423 3.882984 3.398391 2.158771 14 S 4.945548 3.952172 2.595584 2.595584 3.952172 15 H 4.827341 4.481541 3.280620 2.163902 2.830924 16 H 4.835267 4.397136 3.159449 2.162072 2.966172 17 H 4.261918 2.966172 2.162072 3.159449 4.397136 18 O 6.014160 4.976263 3.651965 3.651965 4.976263 19 O 5.567995 4.618112 3.404367 3.404367 4.618112 6 7 8 9 10 6 C 0.000000 7 H 4.827341 0.000000 8 H 2.157415 4.913475 0.000000 9 H 3.414626 2.763315 2.486759 0.000000 10 C 4.280507 1.109174 4.706488 2.807077 0.000000 11 C 3.817103 3.569694 5.369566 4.616617 2.688904 12 H 2.165113 5.387545 4.312473 4.995889 4.616617 13 H 1.089448 5.897503 2.484733 4.312473 5.369566 14 S 4.945548 2.430646 5.967784 4.462546 1.780512 15 H 4.162724 4.281466 5.897503 5.387545 3.569695 16 H 4.261918 4.366169 5.908715 5.262059 3.358715 17 H 4.835267 1.749667 5.062229 3.002830 1.109556 18 O 6.014160 3.335290 7.023978 5.391827 2.644253 19 O 5.567995 2.738821 6.542481 5.061938 2.638933 11 12 13 14 15 11 C 0.000000 12 H 2.807077 0.000000 13 H 4.706488 2.486759 0.000000 14 S 1.780512 4.462546 5.967784 0.000000 15 H 1.109174 2.763315 4.913475 2.430646 0.000000 16 H 1.109556 3.002831 5.062229 2.430593 1.749667 17 H 3.358715 5.262059 5.908716 2.430593 4.366169 18 O 2.644253 5.391827 7.023978 1.446527 3.335290 19 O 2.638933 5.061938 6.542481 1.445821 2.738821 16 17 18 19 16 H 0.000000 17 H 3.737527 0.000000 18 O 2.713520 2.713520 0.000000 19 O 3.492983 3.492983 2.490734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219475 0.6808923 0.6049035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2440156946 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000153 0.000000 0.000409 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.100775794734 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039254 -0.000009278 -0.000401776 2 6 -0.000048926 0.000021453 -0.000064609 3 6 -0.000051401 -0.000009625 0.000249289 4 6 -0.000051400 0.000009736 0.000249278 5 6 -0.000048927 -0.000021476 -0.000064595 6 6 -0.000039254 0.000009112 -0.000401775 7 1 -0.000009606 0.000039606 0.000049645 8 1 0.000006747 0.000003357 -0.000056729 9 1 -0.000003860 0.000001902 -0.000005734 10 6 -0.000047391 -0.000030867 0.000497455 11 6 -0.000047388 0.000031082 0.000497442 12 1 -0.000003860 -0.000001904 -0.000005730 13 1 0.000006748 -0.000003382 -0.000056725 14 16 0.000143323 0.000000008 0.000072676 15 1 -0.000009609 -0.000039584 0.000049660 16 1 -0.000010014 0.000019774 0.000079281 17 1 -0.000010015 -0.000019741 0.000079289 18 8 -0.000571852 -0.000000085 -0.000515683 19 8 0.000835939 -0.000000089 -0.000250659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835939 RMS 0.000204342 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021281756 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.07411 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.147932 -0.697664 -0.144776 2 6 0 -1.939323 -1.409445 -0.158806 3 6 0 -0.735046 -0.709987 -0.166119 4 6 0 -0.734978 0.709987 -0.166419 5 6 0 -1.939188 1.409563 -0.159402 6 6 0 -3.147865 0.697903 -0.145071 7 1 0 0.682345 -2.134407 0.636001 8 1 0 -4.091420 -1.242214 -0.131013 9 1 0 -1.945093 -2.497822 -0.157712 10 6 0 0.613744 -1.345079 -0.140335 11 6 0 0.613872 1.344960 -0.140906 12 1 0 -1.944855 2.497940 -0.158770 13 1 0 -4.091301 1.242549 -0.131539 14 16 0 1.741599 -0.000050 0.157427 15 1 0 0.682548 2.134611 0.635096 16 1 0 0.832919 1.877918 -1.089179 17 1 0 0.832740 -1.878459 -1.088383 18 8 0 2.774861 -0.000314 -0.854944 19 8 0 2.128630 0.000227 1.550532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402699 0.000000 3 C 2.413012 1.392687 0.000000 4 C 2.793616 2.437723 1.419974 0.000000 5 C 2.429337 2.819008 2.437723 1.392687 0.000000 6 C 1.395566 2.429337 2.793616 2.413012 1.402699 7 H 4.164716 2.833801 2.163646 3.277691 4.479377 8 H 1.089447 2.158764 3.398491 3.883045 3.415381 9 H 2.165077 1.088392 2.158851 3.428482 3.907390 10 C 3.816984 2.553945 1.491053 2.458256 3.755779 11 C 4.280595 3.755779 2.458256 1.491053 2.553945 12 H 3.414597 3.907390 3.428482 2.158851 1.088392 13 H 2.157440 3.415381 3.883045 3.398491 2.158764 14 S 4.948283 3.954185 2.596625 2.596625 3.954185 15 H 4.827272 4.479378 3.277691 2.163646 2.833800 16 H 4.834531 4.399736 3.163512 2.161909 2.961152 17 H 4.257983 2.961151 2.161909 3.163512 4.399736 18 O 6.005840 4.969284 3.646582 3.646583 4.969285 19 O 5.585985 4.632197 3.413493 3.413493 4.632197 6 7 8 9 10 6 C 0.000000 7 H 4.827272 0.000000 8 H 2.157440 4.916619 0.000000 9 H 3.414597 2.768660 2.486761 0.000000 10 C 4.280595 1.109253 4.706297 2.806558 0.000000 11 C 3.816984 3.565707 5.369669 4.616878 2.690039 12 H 2.165077 5.384466 4.312455 4.995762 4.616878 13 H 1.089447 5.897511 2.484763 4.312455 5.369669 14 S 4.948283 2.430336 5.970785 4.464289 1.780399 15 H 4.164716 4.269018 5.897512 5.384467 3.565707 16 H 4.257983 4.370088 5.907827 5.266126 3.366905 17 H 4.834531 1.749750 5.056551 2.994347 1.109616 18 O 6.005840 3.340044 7.015141 5.385318 2.643763 19 O 5.585984 2.735831 6.562033 5.074798 2.638894 11 12 13 14 15 11 C 0.000000 12 H 2.806558 0.000000 13 H 4.706297 2.486761 0.000000 14 S 1.780399 4.464289 5.970785 0.000000 15 H 1.109253 2.768660 4.916619 2.430336 0.000000 16 H 1.109616 2.994347 5.056551 2.430327 1.749750 17 H 3.366905 5.266126 5.907827 2.430327 4.370088 18 O 2.643764 5.385318 7.015141 1.446557 3.340044 19 O 2.638894 5.074797 6.562032 1.445868 2.735831 16 17 18 19 16 H 0.000000 17 H 3.756377 0.000000 18 O 2.711782 2.711781 0.000000 19 O 3.488935 3.488935 2.490769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226085 0.6803014 0.6043302 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2098345768 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.100879053104 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030687 -0.000009158 -0.000374744 2 6 -0.000042912 0.000021079 -0.000060659 3 6 -0.000047913 -0.000009948 0.000232167 4 6 -0.000047911 0.000010049 0.000232172 5 6 -0.000042916 -0.000021100 -0.000060662 6 6 -0.000030686 0.000009002 -0.000374764 7 1 -0.000008993 0.000038777 0.000044951 8 1 0.000007594 0.000003339 -0.000052821 9 1 -0.000003377 0.000001872 -0.000005371 10 6 -0.000043239 -0.000028215 0.000466240 11 6 -0.000043236 0.000028417 0.000466230 12 1 -0.000003377 -0.000001874 -0.000005378 13 1 0.000007594 -0.000003362 -0.000052826 14 16 0.000130776 0.000000010 0.000067939 15 1 -0.000008999 -0.000038760 0.000044972 16 1 -0.000009569 0.000017204 0.000076130 17 1 -0.000009573 -0.000017165 0.000076135 18 8 -0.000547030 -0.000000068 -0.000472213 19 8 0.000774454 -0.000000098 -0.000247497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774454 RMS 0.000190931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022928490 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.31843 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.149021 -0.697679 -0.154658 2 6 0 -1.940344 -1.409381 -0.160417 3 6 0 -0.735960 -0.709938 -0.159987 4 6 0 -0.735893 0.709941 -0.160288 5 6 0 -1.940209 1.409498 -0.161014 6 6 0 -3.148955 0.697914 -0.154954 7 1 0 0.679768 -2.128039 0.655491 8 1 0 -4.092580 -1.242231 -0.147530 9 1 0 -1.946073 -2.497762 -0.159418 10 6 0 0.612357 -1.345613 -0.128012 11 6 0 0.612485 1.345500 -0.128582 12 1 0 -1.945835 2.497880 -0.160477 13 1 0 -4.092462 1.242559 -0.148057 14 16 0 1.742447 -0.000050 0.157996 15 1 0 0.679971 2.128251 0.654590 16 1 0 0.831222 1.887313 -1.071961 17 1 0 0.831042 -1.887846 -1.071162 18 8 0 2.764949 -0.000315 -0.865278 19 8 0 2.144277 0.000225 1.546954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402660 0.000000 3 C 2.413098 1.392752 0.000000 4 C 2.793674 2.437669 1.419879 0.000000 5 C 2.429293 2.818880 2.437669 1.392752 0.000000 6 C 1.395593 2.429293 2.793674 2.413098 1.402660 7 H 4.166761 2.836751 2.163400 3.274709 4.477179 8 H 1.089446 2.158756 3.398586 3.883103 3.415341 9 H 2.165042 1.088397 2.158863 3.428396 3.907265 10 C 3.816869 2.553702 1.490994 2.458479 3.755971 11 C 4.280677 3.755971 2.458479 1.490994 2.553702 12 H 3.414570 3.907265 3.428396 2.158863 1.088397 13 H 2.157463 3.415341 3.883103 3.398586 2.158756 14 S 4.950848 3.956077 2.597606 2.597606 3.956077 15 H 4.827209 4.477179 3.274709 2.163400 2.836751 16 H 4.833836 4.402350 3.167566 2.161759 2.956174 17 H 4.254102 2.956174 2.161759 3.167566 4.402350 18 O 5.997194 4.962063 3.641066 3.641066 4.962063 19 O 5.603709 4.646098 3.422535 3.422535 4.646099 6 7 8 9 10 6 C 0.000000 7 H 4.827209 0.000000 8 H 2.157463 4.919838 0.000000 9 H 3.414570 2.774133 2.486763 0.000000 10 C 4.280677 1.109329 4.706113 2.806065 0.000000 11 C 3.816869 3.561569 5.369763 4.617125 2.691114 12 H 2.165042 5.381331 4.312437 4.995642 4.617125 13 H 1.089446 5.897524 2.484791 4.312437 5.369763 14 S 4.950848 2.430046 5.973600 4.465926 1.780293 15 H 4.166761 4.256290 5.897524 5.381331 3.561569 16 H 4.254102 4.373795 5.906984 5.270199 3.375019 17 H 4.833836 1.749831 5.050938 2.985908 1.109672 18 O 5.997194 3.344836 7.005942 5.378588 2.643301 19 O 5.603709 2.732947 6.581289 5.087496 2.638858 11 12 13 14 15 11 C 0.000000 12 H 2.806065 0.000000 13 H 4.706113 2.486763 0.000000 14 S 1.780293 4.465926 5.973600 0.000000 15 H 1.109329 2.774133 4.919838 2.430046 0.000000 16 H 1.109672 2.985907 5.050938 2.430075 1.749831 17 H 3.375019 5.270198 5.906983 2.430075 4.373795 18 O 2.643301 5.378588 7.005942 1.446582 3.344836 19 O 2.638858 5.087496 6.581289 1.445916 2.732947 16 17 18 19 16 H 0.000000 17 H 3.775160 0.000000 18 O 2.710195 2.710195 0.000000 19 O 3.484814 3.484814 2.490802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232225 0.6797474 0.6037925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1777619011 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.100975355178 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022831 -0.000009110 -0.000348246 2 6 -0.000037414 0.000020726 -0.000056728 3 6 -0.000044527 -0.000010184 0.000215469 4 6 -0.000044527 0.000010283 0.000215449 5 6 -0.000037413 -0.000020746 -0.000056715 6 6 -0.000022831 0.000008964 -0.000348231 7 1 -0.000008389 0.000037894 0.000040318 8 1 0.000008356 0.000003322 -0.000049006 9 1 -0.000002931 0.000001844 -0.000005022 10 6 -0.000039196 -0.000025716 0.000435292 11 6 -0.000039194 0.000025907 0.000435282 12 1 -0.000002930 -0.000001846 -0.000005014 13 1 0.000008357 -0.000003345 -0.000048997 14 16 0.000119102 0.000000005 0.000063316 15 1 -0.000008391 -0.000037873 0.000040326 16 1 -0.000009149 0.000014659 0.000072944 17 1 -0.000009148 -0.000014636 0.000072951 18 8 -0.000521330 -0.000000068 -0.000430027 19 8 0.000714385 -0.000000080 -0.000243360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714385 RMS 0.000177765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024779092 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.56274 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.149978 -0.697694 -0.164527 2 6 0 -1.941289 -1.409321 -0.162035 3 6 0 -0.736854 -0.709893 -0.153872 4 6 0 -0.736786 0.709898 -0.154173 5 6 0 -1.941154 1.409437 -0.162632 6 6 0 -3.149912 0.697924 -0.164822 7 1 0 0.677199 -2.121531 0.674992 8 1 0 -4.093562 -1.242248 -0.164014 9 1 0 -1.946979 -2.497706 -0.161130 10 6 0 0.610980 -1.346117 -0.115654 11 6 0 0.611109 1.346009 -0.116224 12 1 0 -1.946741 2.497824 -0.162188 13 1 0 -4.093443 1.242569 -0.164540 14 16 0 1.743235 -0.000050 0.158562 15 1 0 0.677402 2.121753 0.674092 16 1 0 0.829556 1.896669 -1.054596 17 1 0 0.829375 -1.897195 -1.053791 18 8 0 2.754852 -0.000317 -0.875505 19 8 0 2.159829 0.000224 1.543213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402622 0.000000 3 C 2.413179 1.392814 0.000000 4 C 2.793728 2.437617 1.419790 0.000000 5 C 2.429251 2.818759 2.437617 1.392814 0.000000 6 C 1.395618 2.429251 2.793728 2.413179 1.402622 7 H 4.168860 2.839778 2.163165 3.271675 4.474945 8 H 1.089445 2.158749 3.398675 3.883157 3.415303 9 H 2.165009 1.088400 2.158873 3.428314 3.907148 10 C 3.816759 2.553473 1.490939 2.458689 3.756152 11 C 4.280751 3.756152 2.458689 1.490939 2.553473 12 H 3.414545 3.907148 3.428314 2.158873 1.088400 13 H 2.157485 3.415303 3.883157 3.398675 2.158749 14 S 4.953245 3.957846 2.598525 2.598525 3.957846 15 H 4.827152 4.474945 3.271675 2.163165 2.839777 16 H 4.833180 4.404976 3.171609 2.161623 2.951242 17 H 4.250276 2.951242 2.161623 3.171610 4.404976 18 O 5.988225 4.954600 3.635417 3.635417 4.954601 19 O 5.621167 4.659813 3.431492 3.431492 4.659813 6 7 8 9 10 6 C 0.000000 7 H 4.827152 0.000000 8 H 2.157485 4.923132 0.000000 9 H 3.414545 2.779734 2.486765 0.000000 10 C 4.280751 1.109402 4.705937 2.805598 0.000000 11 C 3.816759 3.557278 5.369849 4.617356 2.692126 12 H 2.165009 5.378138 4.312421 4.995530 4.617356 13 H 1.089445 5.897543 2.484817 4.312421 5.369849 14 S 4.953245 2.429777 5.976229 4.467457 1.780195 15 H 4.168860 4.243284 5.897543 5.378138 3.557278 16 H 4.250276 4.377284 5.906185 5.274273 3.383053 17 H 4.833180 1.749907 5.045390 2.977515 1.109723 18 O 5.988225 3.349661 6.996383 5.371638 2.642865 19 O 5.621167 2.730173 6.600247 5.100031 2.638827 11 12 13 14 15 11 C 0.000000 12 H 2.805598 0.000000 13 H 4.705937 2.486765 0.000000 14 S 1.780195 4.467457 5.976229 0.000000 15 H 1.109402 2.779733 4.923132 2.429777 0.000000 16 H 1.109723 2.977516 5.045391 2.429836 1.749907 17 H 3.383053 5.274274 5.906185 2.429836 4.377284 18 O 2.642865 5.371638 6.996383 1.446604 3.349661 19 O 2.638827 5.100031 6.600247 1.445963 2.730174 16 17 18 19 16 H 0.000000 17 H 3.793864 0.000000 18 O 2.708762 2.708762 0.000000 19 O 3.480624 3.480624 2.490833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237907 0.6792300 0.6032903 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1477940645 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.101064813240 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015726 -0.000009038 -0.000322196 2 6 -0.000032300 0.000020395 -0.000052779 3 6 -0.000041306 -0.000010441 0.000199112 4 6 -0.000041303 0.000010525 0.000199136 5 6 -0.000032305 -0.000020416 -0.000052776 6 6 -0.000015726 0.000008904 -0.000322220 7 1 -0.000007790 0.000036946 0.000035721 8 1 0.000009042 0.000003308 -0.000045253 9 1 -0.000002517 0.000001818 -0.000004660 10 6 -0.000035247 -0.000023352 0.000404600 11 6 -0.000035243 0.000023525 0.000404587 12 1 -0.000002518 -0.000001819 -0.000004669 13 1 0.000009040 -0.000003327 -0.000045260 14 16 0.000108358 0.000000012 0.000058791 15 1 -0.000007795 -0.000036933 0.000035747 16 1 -0.000008744 0.000012168 0.000069730 17 1 -0.000008748 -0.000012127 0.000069734 18 8 -0.000494849 -0.000000058 -0.000389019 19 8 0.000655676 -0.000000089 -0.000238324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655676 RMS 0.000164835 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026887484 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 18.80705 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.150803 -0.697707 -0.174380 2 6 0 -1.942158 -1.409265 -0.163659 3 6 0 -0.737726 -0.709850 -0.147771 4 6 0 -0.737658 0.709857 -0.148071 5 6 0 -1.942024 1.409381 -0.164256 6 6 0 -3.150736 0.697934 -0.174676 7 1 0 0.674641 -2.114886 0.694493 8 1 0 -4.094365 -1.242263 -0.180465 9 1 0 -1.947810 -2.497654 -0.162845 10 6 0 0.609615 -1.346588 -0.103263 11 6 0 0.609743 1.346486 -0.103834 12 1 0 -1.947572 2.497771 -0.163904 13 1 0 -4.094246 1.242577 -0.180992 14 16 0 1.743965 -0.000049 0.159124 15 1 0 0.674842 2.115116 0.693597 16 1 0 0.827918 1.905981 -1.037084 17 1 0 0.827736 -1.906499 -1.036277 18 8 0 2.744571 -0.000318 -0.885625 19 8 0 2.175285 0.000222 1.539309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402587 0.000000 3 C 2.413254 1.392872 0.000000 4 C 2.793778 2.437569 1.419707 0.000000 5 C 2.429212 2.818646 2.437569 1.392872 0.000000 6 C 1.395641 2.429212 2.793778 2.413254 1.402587 7 H 4.171014 2.842879 2.162941 3.268590 4.472677 8 H 1.089444 2.158742 3.398758 3.883208 3.415267 9 H 2.164979 1.088404 2.158883 3.428238 3.907039 10 C 3.816654 2.553257 1.490887 2.458886 3.756321 11 C 4.280819 3.756321 2.458886 1.490887 2.553257 12 H 3.414521 3.907039 3.428238 2.158883 1.088404 13 H 2.157506 3.415267 3.883208 3.398758 2.158742 14 S 4.955472 3.959493 2.599383 2.599383 3.959493 15 H 4.827103 4.472677 3.268590 2.162941 2.842879 16 H 4.832564 4.407613 3.175640 2.161501 2.946357 17 H 4.246506 2.946357 2.161501 3.175640 4.407613 18 O 5.978934 4.946897 3.629635 3.629635 4.946897 19 O 5.638355 4.673339 3.440359 3.440359 4.673339 6 7 8 9 10 6 C 0.000000 7 H 4.827103 0.000000 8 H 2.157506 4.926503 0.000000 9 H 3.414521 2.785460 2.486767 0.000000 10 C 4.280819 1.109471 4.705770 2.805161 0.000000 11 C 3.816654 3.552835 5.369928 4.617573 2.693075 12 H 2.164979 5.374891 4.312406 4.995425 4.617573 13 H 1.089444 5.897569 2.484841 4.312406 5.369928 14 S 4.955472 2.429529 5.978672 4.468881 1.780103 15 H 4.171014 4.230002 5.897569 5.374890 3.552835 16 H 4.246506 4.380551 5.905431 5.278349 3.391001 17 H 4.832564 1.749979 5.039911 2.969176 1.109770 18 O 5.978934 3.354516 6.986467 5.364470 2.642455 19 O 5.638355 2.727514 6.618905 5.112400 2.638800 11 12 13 14 15 11 C 0.000000 12 H 2.805161 0.000000 13 H 4.705770 2.486767 0.000000 14 S 1.780103 4.468882 5.978672 0.000000 15 H 1.109471 2.785461 4.926503 2.429528 0.000000 16 H 1.109770 2.969176 5.039911 2.429611 1.749979 17 H 3.391001 5.278349 5.905430 2.429611 4.380551 18 O 2.642455 5.364470 6.986467 1.446621 3.354516 19 O 2.638800 5.112400 6.618905 1.446011 2.727514 16 17 18 19 16 H 0.000000 17 H 3.812481 0.000000 18 O 2.707485 2.707485 0.000000 19 O 3.476365 3.476365 2.490862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243142 0.6787493 0.6028237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1199309690 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.101147533048 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009332 -0.000008975 -0.000296641 2 6 -0.000027608 0.000020088 -0.000048852 3 6 -0.000038219 -0.000010665 0.000183148 4 6 -0.000038220 0.000010750 0.000183130 5 6 -0.000027607 -0.000020105 -0.000048845 6 6 -0.000009331 0.000008850 -0.000296624 7 1 -0.000007195 0.000035943 0.000031197 8 1 0.000009646 0.000003293 -0.000041586 9 1 -0.000002140 0.000001793 -0.000004312 10 6 -0.000031411 -0.000021144 0.000374157 11 6 -0.000031410 0.000021309 0.000374148 12 1 -0.000002139 -0.000001795 -0.000004305 13 1 0.000009647 -0.000003312 -0.000041578 14 16 0.000098506 0.000000000 0.000054311 15 1 -0.000007197 -0.000035928 0.000031204 16 1 -0.000008362 0.000009694 0.000066478 17 1 -0.000008361 -0.000009674 0.000066481 18 8 -0.000467572 -0.000000050 -0.000349188 19 8 0.000598305 -0.000000071 -0.000232323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598305 RMS 0.000152130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029300582 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.05137 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.151495 -0.697721 -0.184220 2 6 0 -1.942951 -1.409213 -0.165287 3 6 0 -0.738576 -0.709809 -0.141683 4 6 0 -0.738509 0.709820 -0.141983 5 6 0 -1.942817 1.409328 -0.165884 6 6 0 -3.151429 0.697943 -0.184515 7 1 0 0.672094 -2.108104 0.713991 8 1 0 -4.094990 -1.242278 -0.196885 9 1 0 -1.948567 -2.497606 -0.164565 10 6 0 0.608261 -1.347027 -0.090843 11 6 0 0.608389 1.346931 -0.091414 12 1 0 -1.948329 2.497722 -0.165623 13 1 0 -4.094872 1.242585 -0.197411 14 16 0 1.744637 -0.000049 0.159683 15 1 0 0.672295 2.108342 0.713097 16 1 0 0.826308 1.915244 -1.019432 17 1 0 0.826126 -1.915755 -1.018620 18 8 0 2.734108 -0.000320 -0.895635 19 8 0 2.190641 0.000221 1.535242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402554 0.000000 3 C 2.413324 1.392926 0.000000 4 C 2.793825 2.437524 1.419629 0.000000 5 C 2.429175 2.818541 2.437524 1.392926 0.000000 6 C 1.395663 2.429175 2.793825 2.413324 1.402554 7 H 4.173224 2.846057 2.162728 3.265453 4.470376 8 H 1.089443 2.158735 3.398836 3.883255 3.415234 9 H 2.164950 1.088408 2.158893 3.428167 3.906938 10 C 3.816554 2.553055 1.490839 2.459069 3.756477 11 C 4.280881 3.756477 2.459069 1.490839 2.553055 12 H 3.414499 3.906938 3.428167 2.158893 1.088408 13 H 2.157526 3.415234 3.883255 3.398836 2.158735 14 S 4.957532 3.961017 2.600178 2.600178 3.961017 15 H 4.827063 4.470377 3.265453 2.162728 2.846057 16 H 4.831985 4.410258 3.179656 2.161392 2.941522 17 H 4.242794 2.941522 2.161392 3.179656 4.410258 18 O 5.969322 4.938954 3.623721 3.623721 4.938954 19 O 5.655272 4.686672 3.449136 3.449135 4.686672 6 7 8 9 10 6 C 0.000000 7 H 4.827063 0.000000 8 H 2.157526 4.929953 0.000000 9 H 3.414499 2.791314 2.486770 0.000000 10 C 4.280881 1.109535 4.705612 2.804752 0.000000 11 C 3.816554 3.548239 5.370000 4.617774 2.693958 12 H 2.164950 5.371588 4.312392 4.995327 4.617774 13 H 1.089443 5.897604 2.484863 4.312392 5.370000 14 S 4.957532 2.429300 5.980929 4.470199 1.780018 15 H 4.173224 4.216446 5.897604 5.371589 3.548239 16 H 4.242794 4.383590 5.904719 5.282421 3.398858 17 H 4.831986 1.750046 5.034501 2.960892 1.109814 18 O 5.969322 3.359397 6.976195 5.357084 2.642071 19 O 5.655271 2.724972 6.637261 5.124600 2.638780 11 12 13 14 15 11 C 0.000000 12 H 2.804752 0.000000 13 H 4.705612 2.486770 0.000000 14 S 1.780018 4.470199 5.980929 0.000000 15 H 1.109535 2.791314 4.929953 2.429300 0.000000 16 H 1.109814 2.960892 5.034501 2.429400 1.750046 17 H 3.398858 5.282421 5.904719 2.429400 4.383590 18 O 2.642071 5.357084 6.976195 1.446634 3.359397 19 O 2.638780 5.124600 6.637261 1.446058 2.724972 16 17 18 19 16 H 0.000000 17 H 3.830999 0.000000 18 O 2.706365 2.706365 0.000000 19 O 3.472042 3.472042 2.490888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247941 0.6783051 0.6023925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0941707556 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.101223613604 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003661 -0.000008860 -0.000271473 2 6 -0.000023253 0.000019803 -0.000044917 3 6 -0.000035310 -0.000010936 0.000167468 4 6 -0.000035309 0.000011007 0.000167475 5 6 -0.000023256 -0.000019821 -0.000044910 6 6 -0.000003660 0.000008745 -0.000271501 7 1 -0.000006607 0.000034877 0.000026708 8 1 0.000010179 0.000003279 -0.000037975 9 1 -0.000001795 0.000001771 -0.000003952 10 6 -0.000027664 -0.000019078 0.000343949 11 6 -0.000027661 0.000019224 0.000343941 12 1 -0.000001795 -0.000001772 -0.000003958 13 1 0.000010177 -0.000003296 -0.000037981 14 16 0.000089489 0.000000015 0.000049904 15 1 -0.000006612 -0.000034867 0.000026730 16 1 -0.000007993 0.000007282 0.000063194 17 1 -0.000007996 -0.000007246 0.000063197 18 8 -0.000439500 -0.000000046 -0.000310499 19 8 0.000542226 -0.000000083 -0.000225400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542226 RMS 0.000139635 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032095194 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.29568 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152056 -0.697733 -0.194045 2 6 0 -1.943668 -1.409165 -0.166919 3 6 0 -0.739405 -0.709772 -0.135607 4 6 0 -0.739337 0.709785 -0.135908 5 6 0 -1.943534 1.409279 -0.167517 6 6 0 -3.151989 0.697951 -0.194341 7 1 0 0.669560 -2.101187 0.733477 8 1 0 -4.095438 -1.242292 -0.213274 9 1 0 -1.949250 -2.497561 -0.166286 10 6 0 0.606918 -1.347433 -0.078394 11 6 0 0.607046 1.347342 -0.078965 12 1 0 -1.949011 2.497676 -0.167345 13 1 0 -4.095320 1.242592 -0.213801 14 16 0 1.745249 -0.000049 0.160238 15 1 0 0.669760 2.101433 0.732587 16 1 0 0.824726 1.924453 -1.001641 17 1 0 0.824542 -1.924955 -1.000826 18 8 0 2.723465 -0.000322 -0.905535 19 8 0 2.205895 0.000219 1.531013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402523 0.000000 3 C 2.413389 1.392976 0.000000 4 C 2.793868 2.437483 1.419558 0.000000 5 C 2.429142 2.818444 2.437483 1.392976 0.000000 6 C 1.395684 2.429142 2.793868 2.413389 1.402523 7 H 4.175492 2.849311 2.162527 3.262267 4.468044 8 H 1.089442 2.158729 3.398907 3.883298 3.415203 9 H 2.164924 1.088411 2.158901 3.428102 3.906845 10 C 3.816460 2.552868 1.490795 2.459239 3.756622 11 C 4.280937 3.756622 2.459239 1.490795 2.552868 12 H 3.414479 3.906845 3.428102 2.158901 1.088411 13 H 2.157544 3.415203 3.883298 3.398907 2.158729 14 S 4.959423 3.962417 2.600910 2.600911 3.962417 15 H 4.827034 4.468044 3.262267 2.162527 2.849311 16 H 4.831445 4.412910 3.183655 2.161297 2.936738 17 H 4.239139 2.936738 2.161297 3.183655 4.412909 18 O 5.959391 4.930773 3.617675 3.617675 4.930773 19 O 5.671914 4.699810 3.457817 3.457818 4.699810 6 7 8 9 10 6 C 0.000000 7 H 4.827034 0.000000 8 H 2.157544 4.933482 0.000000 9 H 3.414479 2.797293 2.486772 0.000000 10 C 4.280937 1.109596 4.705465 2.804374 0.000000 11 C 3.816460 3.543490 5.370065 4.617959 2.694775 12 H 2.164924 5.368234 4.312379 4.995237 4.617959 13 H 1.089442 5.897650 2.484883 4.312379 5.370065 14 S 4.959423 2.429092 5.983002 4.471410 1.779940 15 H 4.175492 4.202620 5.897649 5.368234 3.543489 16 H 4.239139 4.386397 5.904050 5.286489 3.406620 17 H 4.831445 1.750109 5.029163 2.952669 1.109852 18 O 5.959391 3.364300 6.965569 5.349482 2.641712 19 O 5.671914 2.722553 6.655312 5.136629 2.638766 11 12 13 14 15 11 C 0.000000 12 H 2.804374 0.000000 13 H 4.705465 2.486772 0.000000 14 S 1.779940 4.471410 5.983002 0.000000 15 H 1.109596 2.797294 4.933482 2.429092 0.000000 16 H 1.109852 2.952669 5.029162 2.429204 1.750109 17 H 3.406620 5.286488 5.904050 2.429204 4.386397 18 O 2.641712 5.349481 6.965569 1.446644 3.364301 19 O 2.638766 5.136629 6.655312 1.446105 2.722553 16 17 18 19 16 H 0.000000 17 H 3.849408 0.000000 18 O 2.705402 2.705402 0.000000 19 O 3.467656 3.467656 2.490912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252311 0.6778974 0.6019966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0705105236 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.101293147013 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001350 -0.000008775 -0.000246757 2 6 -0.000019329 0.000019542 -0.000041006 3 6 -0.000032525 -0.000011158 0.000152119 4 6 -0.000032525 0.000011228 0.000152109 5 6 -0.000019328 -0.000019557 -0.000040999 6 6 0.000001350 0.000008671 -0.000246739 7 1 -0.000006026 0.000033756 0.000022290 8 1 0.000010637 0.000003266 -0.000034435 9 1 -0.000001482 0.000001750 -0.000003603 10 6 -0.000024010 -0.000017162 0.000313957 11 6 -0.000024010 0.000017300 0.000313949 12 1 -0.000001481 -0.000001752 -0.000003597 13 1 0.000010638 -0.000003283 -0.000034426 14 16 0.000081349 -0.000000004 0.000045636 15 1 -0.000006028 -0.000033745 0.000022297 16 1 -0.000007643 0.000004893 0.000059874 17 1 -0.000007642 -0.000004875 0.000059876 18 8 -0.000410663 -0.000000036 -0.000272905 19 8 0.000487369 -0.000000060 -0.000217641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487369 RMS 0.000127346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035376627 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.54000 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152485 -0.697744 -0.203857 2 6 0 -1.944308 -1.409121 -0.168554 3 6 0 -0.740211 -0.709738 -0.129542 4 6 0 -0.740143 0.709754 -0.129843 5 6 0 -1.944174 1.409235 -0.169151 6 6 0 -3.152418 0.697959 -0.204152 7 1 0 0.667041 -2.094135 0.752948 8 1 0 -4.095709 -1.242304 -0.229635 9 1 0 -1.949857 -2.497520 -0.168009 10 6 0 0.605587 -1.347804 -0.065920 11 6 0 0.605715 1.347718 -0.066491 12 1 0 -1.949619 2.497635 -0.169067 13 1 0 -4.095591 1.242598 -0.230161 14 16 0 1.745803 -0.000049 0.160789 15 1 0 0.667241 2.094391 0.752060 16 1 0 0.823169 1.933602 -0.983716 17 1 0 0.822985 -1.934097 -0.982897 18 8 0 2.712643 -0.000323 -0.915321 19 8 0 2.221045 0.000218 1.526621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402495 0.000000 3 C 2.413448 1.393022 0.000000 4 C 2.793908 2.437446 1.419492 0.000000 5 C 2.429111 2.818356 2.437446 1.393022 0.000000 6 C 1.395703 2.429111 2.793908 2.413448 1.402495 7 H 4.177818 2.852641 2.162337 3.259031 4.465682 8 H 1.089441 2.158723 3.398973 3.883338 3.415175 9 H 2.164900 1.088414 2.158909 3.428042 3.906759 10 C 3.816373 2.552696 1.490754 2.459394 3.756754 11 C 4.280988 3.756754 2.459394 1.490754 2.552696 12 H 3.414461 3.906759 3.428042 2.158909 1.088414 13 H 2.157561 3.415175 3.883338 3.398973 2.158723 14 S 4.961146 3.963694 2.601579 2.601579 3.963694 15 H 4.827018 4.465682 3.259031 2.162337 2.852640 16 H 4.830941 4.415565 3.187635 2.161215 2.932007 17 H 4.235544 2.932007 2.161215 3.187635 4.415566 18 O 5.949143 4.922354 3.611498 3.611498 4.922354 19 O 5.688280 4.712751 3.466403 3.466403 4.712751 6 7 8 9 10 6 C 0.000000 7 H 4.827018 0.000000 8 H 2.157561 4.937092 0.000000 9 H 3.414461 2.803398 2.486774 0.000000 10 C 4.280988 1.109653 4.705329 2.804026 0.000000 11 C 3.816373 3.538587 5.370124 4.618129 2.695523 12 H 2.164900 5.364827 4.312368 4.995155 4.618129 13 H 1.089441 5.897707 2.484902 4.312368 5.370124 14 S 4.961146 2.428904 5.984889 4.472513 1.779869 15 H 4.177818 4.188526 5.897708 5.364828 3.538587 16 H 4.235544 4.388969 5.903422 5.290548 3.414282 17 H 4.830941 1.750168 5.023896 2.944510 1.109887 18 O 5.949143 3.369222 6.954592 5.341664 2.641377 19 O 5.688280 2.720260 6.673056 5.148484 2.638760 11 12 13 14 15 11 C 0.000000 12 H 2.804026 0.000000 13 H 4.705329 2.486774 0.000000 14 S 1.779869 4.472513 5.984889 0.000000 15 H 1.109653 2.803397 4.937092 2.428904 0.000000 16 H 1.109887 2.944511 5.023896 2.429023 1.750167 17 H 3.414282 5.290548 5.903422 2.429023 4.388969 18 O 2.641377 5.341664 6.954592 1.446649 3.369222 19 O 2.638760 5.148484 6.673056 1.446150 2.720260 16 17 18 19 16 H 0.000000 17 H 3.867699 0.000000 18 O 2.704599 2.704599 0.000000 19 O 3.463210 3.463210 2.490934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256265 0.6775260 0.6016361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0489525606 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.101356218411 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005696 -0.000008687 -0.000222369 2 6 -0.000015777 0.000019301 -0.000037096 3 6 -0.000029884 -0.000011376 0.000137027 4 6 -0.000029883 0.000011436 0.000137023 5 6 -0.000015781 -0.000019316 -0.000037087 6 6 0.000005697 0.000008591 -0.000222389 7 1 -0.000005452 0.000032573 0.000017912 8 1 0.000011027 0.000003255 -0.000030942 9 1 -0.000001201 0.000001731 -0.000003253 10 6 -0.000020456 -0.000015410 0.000284165 11 6 -0.000020453 0.000015530 0.000284158 12 1 -0.000001202 -0.000001732 -0.000003258 13 1 0.000011025 -0.000003268 -0.000030946 14 16 0.000073941 0.000000014 0.000041450 15 1 -0.000005457 -0.000032566 0.000017933 16 1 -0.000007303 0.000002566 0.000056518 17 1 -0.000007305 -0.000002534 0.000056519 18 8 -0.000380975 -0.000000034 -0.000236464 19 8 0.000433744 -0.000000075 -0.000208902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433744 RMS 0.000115248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039265328 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 19.78431 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152782 -0.697755 -0.213654 2 6 0 -1.944872 -1.409081 -0.170191 3 6 0 -0.740995 -0.709707 -0.123487 4 6 0 -0.740927 0.709725 -0.123788 5 6 0 -1.944737 1.409194 -0.170788 6 6 0 -3.152715 0.697965 -0.213950 7 1 0 0.664539 -2.086953 0.772394 8 1 0 -4.095804 -1.242316 -0.245966 9 1 0 -1.950390 -2.497483 -0.169732 10 6 0 0.604268 -1.348141 -0.053422 11 6 0 0.604396 1.348061 -0.053993 12 1 0 -1.950152 2.497597 -0.170791 13 1 0 -4.095685 1.242602 -0.246493 14 16 0 1.746298 -0.000049 0.161337 15 1 0 0.664738 2.087216 0.771511 16 1 0 0.821638 1.942688 -0.965661 17 1 0 0.821453 -1.943175 -0.964839 18 8 0 2.701645 -0.000325 -0.924993 19 8 0 2.236087 0.000216 1.522067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402469 0.000000 3 C 2.413502 1.393063 0.000000 4 C 2.793944 2.437412 1.419432 0.000000 5 C 2.429083 2.818275 2.437412 1.393063 0.000000 6 C 1.395720 2.429083 2.793944 2.413502 1.402469 7 H 4.180203 2.856046 2.162159 3.255746 4.463290 8 H 1.089441 2.158718 3.399032 3.883374 3.415150 9 H 2.164878 1.088416 2.158916 3.427987 3.906682 10 C 3.816294 2.552540 1.490717 2.459535 3.756874 11 C 4.281033 3.756874 2.459535 1.490717 2.552540 12 H 3.414445 3.906682 3.427987 2.158916 1.088416 13 H 2.157576 3.415150 3.883374 3.399032 2.158718 14 S 4.962701 3.964848 2.602185 2.602185 3.964848 15 H 4.827015 4.463290 3.255746 2.162159 2.856047 16 H 4.830473 4.418224 3.191595 2.161147 2.927332 17 H 4.232008 2.927332 2.161147 3.191595 4.418224 18 O 5.938579 4.913699 3.605191 3.605191 4.913699 19 O 5.704367 4.725492 3.474889 3.474889 4.725492 6 7 8 9 10 6 C 0.000000 7 H 4.827015 0.000000 8 H 2.157576 4.940783 0.000000 9 H 3.414445 2.809625 2.486776 0.000000 10 C 4.281033 1.109706 4.705204 2.803710 0.000000 11 C 3.816294 3.533532 5.370176 4.618283 2.696202 12 H 2.164878 5.361371 4.312357 4.995080 4.618283 13 H 1.089441 5.897780 2.484919 4.312357 5.370176 14 S 4.962701 2.428737 5.986592 4.473510 1.779805 15 H 4.180203 4.174169 5.897780 5.361371 3.533532 16 H 4.232008 4.391301 5.902834 5.294597 3.421839 17 H 4.830473 1.750221 5.018704 2.936420 1.109917 18 O 5.938579 3.374158 6.943265 5.333634 2.641067 19 O 5.704367 2.718096 6.690491 5.160162 2.638762 11 12 13 14 15 11 C 0.000000 12 H 2.803710 0.000000 13 H 4.705204 2.486776 0.000000 14 S 1.779805 4.473510 5.986592 0.000000 15 H 1.109706 2.809625 4.940783 2.428737 0.000000 16 H 1.109917 2.936420 5.018704 2.428857 1.750221 17 H 3.421839 5.294597 5.902834 2.428857 4.391300 18 O 2.641067 5.333633 6.943265 1.446651 3.374158 19 O 2.638762 5.160163 6.690491 1.446195 2.718096 16 17 18 19 16 H 0.000000 17 H 3.885863 0.000000 18 O 2.703956 2.703956 0.000000 19 O 3.458707 3.458707 2.490953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259809 0.6771910 0.6013108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0294937430 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.101412905709 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009401 -0.000008607 -0.000198365 2 6 -0.000012612 0.000019087 -0.000033196 3 6 -0.000027375 -0.000011580 0.000122175 4 6 -0.000027374 0.000011636 0.000122171 5 6 -0.000012612 -0.000019100 -0.000033189 6 6 0.000009401 0.000008523 -0.000198351 7 1 -0.000004887 0.000031334 0.000013603 8 1 0.000011344 0.000003245 -0.000027514 9 1 -0.000000953 0.000001714 -0.000002906 10 6 -0.000016991 -0.000013810 0.000254561 11 6 -0.000016991 0.000013921 0.000254556 12 1 -0.000000953 -0.000001715 -0.000002901 13 1 0.000011345 -0.000003258 -0.000027509 14 16 0.000067305 -0.000000004 0.000037333 15 1 -0.000004889 -0.000031326 0.000013609 16 1 -0.000006980 0.000000268 0.000053124 17 1 -0.000006979 -0.000000253 0.000053124 18 8 -0.000350491 -0.000000024 -0.000201080 19 8 0.000381290 -0.000000050 -0.000199247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381290 RMS 0.000103336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.043976218 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.02863 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152947 -0.697765 -0.223438 2 6 0 -1.945358 -1.409045 -0.171829 3 6 0 -0.741756 -0.709679 -0.117440 4 6 0 -0.741688 0.709700 -0.117741 5 6 0 -1.945224 1.409158 -0.172426 6 6 0 -3.152881 0.697971 -0.223734 7 1 0 0.662055 -2.079640 0.791813 8 1 0 -4.095722 -1.242327 -0.262272 9 1 0 -1.950848 -2.497450 -0.171456 10 6 0 0.602961 -1.348443 -0.040902 11 6 0 0.603090 1.348368 -0.041474 12 1 0 -1.950610 2.497563 -0.172514 13 1 0 -4.095604 1.242607 -0.262798 14 16 0 1.746735 -0.000049 0.161879 15 1 0 0.662253 2.079912 0.790931 16 1 0 0.820131 1.951704 -0.947481 17 1 0 0.819945 -1.952184 -0.946654 18 8 0 2.690471 -0.000326 -0.934549 19 8 0 2.251020 0.000214 1.517352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402446 0.000000 3 C 2.413550 1.393101 0.000000 4 C 2.793976 2.437382 1.419379 0.000000 5 C 2.429058 2.818204 2.437382 1.393101 0.000000 6 C 1.395736 2.429058 2.793976 2.413550 1.402446 7 H 4.182649 2.859528 2.161994 3.252414 4.460870 8 H 1.089440 2.158713 3.399085 3.883406 3.415127 9 H 2.164858 1.088419 2.158923 3.427939 3.906612 10 C 3.816222 2.552400 1.490684 2.459662 3.756981 11 C 4.281073 3.756981 2.459662 1.490684 2.552400 12 H 3.414430 3.906612 3.427939 2.158923 1.088419 13 H 2.157589 3.415127 3.883406 3.399085 2.158713 14 S 4.964088 3.965877 2.602726 2.602726 3.965877 15 H 4.827027 4.460871 3.252414 2.161994 2.859528 16 H 4.830040 4.420883 3.195531 2.161093 2.922714 17 H 4.228532 2.922714 2.161093 3.195532 4.420883 18 O 5.927701 4.904808 3.598754 3.598754 4.904808 19 O 5.720174 4.738030 3.483274 3.483274 4.738030 6 7 8 9 10 6 C 0.000000 7 H 4.827027 0.000000 8 H 2.157589 4.944555 0.000000 9 H 3.414430 2.815975 2.486778 0.000000 10 C 4.281073 1.109755 4.705092 2.803427 0.000000 11 C 3.816222 3.528325 5.370222 4.618420 2.696810 12 H 2.164858 5.357866 4.312348 4.995014 4.618420 13 H 1.089440 5.897867 2.484934 4.312348 5.370222 14 S 4.964088 2.428589 5.988110 4.474399 1.779748 15 H 4.182649 4.159552 5.897867 5.357866 3.528325 16 H 4.228532 4.393389 5.902285 5.298634 3.429288 17 H 4.830040 1.750269 5.013588 2.928403 1.109942 18 O 5.927701 3.379104 6.931590 5.325390 2.640780 19 O 5.720173 2.716065 6.707615 5.171662 2.638774 11 12 13 14 15 11 C 0.000000 12 H 2.803427 0.000000 13 H 4.705092 2.486778 0.000000 14 S 1.779748 4.474399 5.988110 0.000000 15 H 1.109755 2.815975 4.944555 2.428589 0.000000 16 H 1.109942 2.928403 5.013588 2.428707 1.750269 17 H 3.429288 5.298634 5.902285 2.428707 4.393389 18 O 2.640780 5.325391 6.931590 1.446649 3.379104 19 O 2.638774 5.171662 6.707615 1.446239 2.716065 16 17 18 19 16 H 0.000000 17 H 3.903889 0.000000 18 O 2.703472 2.703472 0.000000 19 O 3.454150 3.454150 2.490971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262951 0.6768922 0.6010207 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121325026 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.101463279554 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012478 -0.000008531 -0.000174642 2 6 -0.000009824 0.000018892 -0.000029315 3 6 -0.000024999 -0.000011760 0.000107550 4 6 -0.000024997 0.000011806 0.000107543 5 6 -0.000009828 -0.000018903 -0.000029310 6 6 0.000012478 0.000008454 -0.000174660 7 1 -0.000004330 0.000030032 0.000009334 8 1 0.000011598 0.000003236 -0.000024125 9 1 -0.000000734 0.000001698 -0.000002557 10 6 -0.000013613 -0.000012368 0.000225127 11 6 -0.000013610 0.000012463 0.000225119 12 1 -0.000000735 -0.000001699 -0.000002560 13 1 0.000011596 -0.000003247 -0.000024127 14 16 0.000061444 0.000000015 0.000033300 15 1 -0.000004334 -0.000030029 0.000009354 16 1 -0.000006665 -0.000001967 0.000049692 17 1 -0.000006666 0.000001997 0.000049692 18 8 -0.000319214 -0.000000024 -0.000166722 19 8 0.000329955 -0.000000065 -0.000188693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329955 RMS 0.000091610 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049802301 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.27294 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152982 -0.697774 -0.233208 2 6 0 -1.945767 -1.409014 -0.173466 3 6 0 -0.742494 -0.709654 -0.111401 4 6 0 -0.742427 0.709678 -0.111702 5 6 0 -1.945633 1.409126 -0.174064 6 6 0 -3.152915 0.697976 -0.233504 7 1 0 0.659590 -2.072199 0.811195 8 1 0 -4.095465 -1.242337 -0.278551 9 1 0 -1.951231 -2.497421 -0.173178 10 6 0 0.601667 -1.348708 -0.028364 11 6 0 0.601795 1.348639 -0.028936 12 1 0 -1.950993 2.497533 -0.174237 13 1 0 -4.095346 1.242610 -0.279078 14 16 0 1.747113 -0.000049 0.162418 15 1 0 0.659788 2.072480 0.810317 16 1 0 0.818648 1.960648 -0.929178 17 1 0 0.818461 -1.961120 -0.928348 18 8 0 2.679125 -0.000328 -0.943987 19 8 0 2.265840 0.000212 1.512475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402426 0.000000 3 C 2.413592 1.393134 0.000000 4 C 2.794004 2.437355 1.419332 0.000000 5 C 2.429036 2.818140 2.437355 1.393134 0.000000 6 C 1.395750 2.429036 2.794004 2.413592 1.402426 7 H 4.185156 2.863086 2.161841 3.249035 4.458425 8 H 1.089440 2.158709 3.399132 3.883435 3.415106 9 H 2.164841 1.088421 2.158929 3.427896 3.906551 10 C 3.816158 2.552276 1.490656 2.459773 3.757075 11 C 4.281108 3.757075 2.459773 1.490656 2.552276 12 H 3.414417 3.906551 3.427896 2.158929 1.088421 13 H 2.157601 3.415106 3.883435 3.399132 2.158709 14 S 4.965307 3.966783 2.603202 2.603202 3.966783 15 H 4.827056 4.458424 3.249035 2.161841 2.863086 16 H 4.829641 4.423541 3.199444 2.161053 2.918154 17 H 4.225118 2.918155 2.161053 3.199443 4.423541 18 O 5.916511 4.895684 3.592189 3.592189 4.895684 19 O 5.735697 4.750363 3.491555 3.491555 4.750363 6 7 8 9 10 6 C 0.000000 7 H 4.827056 0.000000 8 H 2.157601 4.948411 0.000000 9 H 3.414417 2.822445 2.486780 0.000000 10 C 4.281108 1.109799 4.704992 2.803177 0.000000 11 C 3.816158 3.522966 5.370262 4.618542 2.697347 12 H 2.164841 5.354314 4.312340 4.994955 4.618542 13 H 1.089440 5.897972 2.484947 4.312340 5.370262 14 S 4.965307 2.428461 5.989445 4.475181 1.779699 15 H 4.185156 4.144679 5.897972 5.354314 3.522966 16 H 4.225118 4.395231 5.901774 5.302655 3.436624 17 H 4.829640 1.750311 5.008548 2.920462 1.109963 18 O 5.916511 3.384056 6.919570 5.316937 2.640516 19 O 5.735697 2.714170 6.724425 5.182980 2.638796 11 12 13 14 15 11 C 0.000000 12 H 2.803177 0.000000 13 H 4.704992 2.486780 0.000000 14 S 1.779699 4.475181 5.989445 0.000000 15 H 1.109799 2.822445 4.948411 2.428461 0.000000 16 H 1.109963 2.920462 5.008548 2.428572 1.750311 17 H 3.436624 5.302655 5.901774 2.428572 4.395231 18 O 2.640516 5.316937 6.919570 1.446644 3.384056 19 O 2.638796 5.182981 6.724426 1.446282 2.714170 16 17 18 19 16 H 0.000000 17 H 3.921768 0.000000 18 O 2.703150 2.703150 0.000000 19 O 3.449542 3.449542 2.490986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265699 0.6766297 0.6007658 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968706267 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.101507403261 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014927 -0.000008448 -0.000151235 2 6 -0.000007396 0.000018721 -0.000025460 3 6 -0.000022762 -0.000011940 0.000093126 4 6 -0.000022762 0.000011984 0.000093120 5 6 -0.000007395 -0.000018731 -0.000025443 6 6 0.000014927 0.000008384 -0.000151228 7 1 -0.000003786 0.000028675 0.000005136 8 1 0.000011785 0.000003228 -0.000020780 9 1 -0.000000546 0.000001685 -0.000002226 10 6 -0.000010327 -0.000011103 0.000195832 11 6 -0.000010328 0.000011188 0.000195828 12 1 -0.000000544 -0.000001686 -0.000002223 13 1 0.000011786 -0.000003238 -0.000020777 14 16 0.000056265 -0.000000010 0.000029255 15 1 -0.000003787 -0.000028671 0.000005142 16 1 -0.000006358 -0.000004171 0.000046221 17 1 -0.000006356 0.000004184 0.000046220 18 8 -0.000287093 -0.000000011 -0.000133402 19 8 0.000279750 -0.000000039 -0.000177106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287093 RMS 0.000080068 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057196895 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.51726 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.152885 -0.697782 -0.242965 2 6 0 -1.946099 -1.408987 -0.175103 3 6 0 -0.743210 -0.709632 -0.105368 4 6 0 -0.743142 0.709659 -0.105669 5 6 0 -1.945965 1.409098 -0.175700 6 6 0 -3.152818 0.697980 -0.243261 7 1 0 0.657147 -2.064633 0.830537 8 1 0 -4.095031 -1.242346 -0.294807 9 1 0 -1.951540 -2.497396 -0.174899 10 6 0 0.600385 -1.348938 -0.015809 11 6 0 0.600514 1.348874 -0.016381 12 1 0 -1.951302 2.497508 -0.175957 13 1 0 -4.094913 1.242612 -0.295333 14 16 0 1.747433 -0.000049 0.162952 15 1 0 0.657344 2.064923 0.829662 16 1 0 0.817188 1.969514 -0.910759 17 1 0 0.817000 -1.969978 -0.909924 18 8 0 2.667607 -0.000329 -0.953306 19 8 0 2.280545 0.000211 1.507437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402408 0.000000 3 C 2.413629 1.393163 0.000000 4 C 2.794029 2.437332 1.419291 0.000000 5 C 2.429017 2.818085 2.437332 1.393163 0.000000 6 C 1.395762 2.429017 2.794029 2.413629 1.402408 7 H 4.187724 2.866719 2.161700 3.245610 4.455953 8 H 1.089439 2.158705 3.399173 3.883459 3.415089 9 H 2.164826 1.088422 2.158933 3.427859 3.906498 10 C 3.816102 2.552168 1.490631 2.459870 3.757157 11 C 4.281138 3.757157 2.459870 1.490631 2.552168 12 H 3.414406 3.906498 3.427859 2.158933 1.088422 13 H 2.157612 3.415089 3.883459 3.399173 2.158705 14 S 4.966358 3.967564 2.603614 2.603614 3.967564 15 H 4.827102 4.455953 3.245611 2.161700 2.866719 16 H 4.829274 4.426196 3.203329 2.161026 2.913656 17 H 4.221765 2.913656 2.161026 3.203329 4.426196 18 O 5.905010 4.886328 3.585496 3.585496 4.886328 19 O 5.750936 4.762489 3.499731 3.499730 4.762489 6 7 8 9 10 6 C 0.000000 7 H 4.827102 0.000000 8 H 2.157612 4.952349 0.000000 9 H 3.414406 2.829034 2.486782 0.000000 10 C 4.281138 1.109840 4.704906 2.802960 0.000000 11 C 3.816102 3.517457 5.370297 4.618646 2.697811 12 H 2.164826 5.350716 4.312332 4.994904 4.618646 13 H 1.089439 5.898096 2.484959 4.312332 5.370297 14 S 4.966358 2.428354 5.990595 4.475855 1.779656 15 H 4.187724 4.129556 5.898096 5.350717 3.517457 16 H 4.221765 4.396825 5.901300 5.306658 3.443844 17 H 4.829274 1.750348 5.003585 2.912601 1.109980 18 O 5.905010 3.389011 6.907207 5.308274 2.640275 19 O 5.750936 2.712415 6.740920 5.194116 2.638829 11 12 13 14 15 11 C 0.000000 12 H 2.802960 0.000000 13 H 4.704906 2.486782 0.000000 14 S 1.779656 4.475855 5.990595 0.000000 15 H 1.109839 2.829034 4.952349 2.428354 0.000000 16 H 1.109980 2.912601 5.003585 2.428454 1.750348 17 H 3.443844 5.306658 5.901300 2.428454 4.396825 18 O 2.640275 5.308274 6.907207 1.446635 3.389011 19 O 2.638829 5.194115 6.740920 1.446323 2.712415 16 17 18 19 16 H 0.000000 17 H 3.939491 0.000000 18 O 2.702988 2.702988 0.000000 19 O 3.444887 3.444887 2.490999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268057 0.6764033 0.6005460 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9837018094 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 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) = -0.101545332575 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016784 -0.000008397 -0.000128062 2 6 -0.000005355 0.000018573 -0.000021606 3 6 -0.000020642 -0.000012076 0.000078862 4 6 -0.000020639 0.000012109 0.000078855 5 6 -0.000005360 -0.000018582 -0.000021611 6 6 0.000016786 0.000008340 -0.000128075 7 1 -0.000003247 0.000027259 0.000000975 8 1 0.000011908 0.000003221 -0.000017474 9 1 -0.000000384 0.000001674 -0.000001887 10 6 -0.000007112 -0.000009988 0.000166677 11 6 -0.000007111 0.000010059 0.000166673 12 1 -0.000000386 -0.000001674 -0.000001886 13 1 0.000011906 -0.000003229 -0.000017473 14 16 0.000051867 0.000000016 0.000025370 15 1 -0.000003251 -0.000027260 0.000000994 16 1 -0.000006062 -0.000006310 0.000042709 17 1 -0.000006063 0.000006337 0.000042706 18 8 -0.000254176 -0.000000013 -0.000101027 19 8 0.000230538 -0.000000058 -0.000164720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254176 RMS 0.000068735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066947265 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.76158 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001426 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896029 -0.724917 0.426755 2 6 0 -1.846542 -1.414208 -0.077316 3 6 0 -0.697513 -0.732904 -0.667165 4 6 0 -0.697344 0.732541 -0.667428 5 6 0 -1.846189 1.414314 -0.077758 6 6 0 -2.895844 0.725440 0.426533 7 1 0 0.543586 -2.476231 -0.797954 8 1 0 -3.763682 -1.230983 0.848923 9 1 0 -1.828659 -2.504089 -0.077450 10 6 0 0.429180 -1.422253 -1.023329 11 6 0 0.429479 1.421516 -1.023906 12 1 0 -1.828032 2.504191 -0.078229 13 1 0 -3.763369 1.231856 0.848548 14 16 0 1.775419 -0.000070 0.359285 15 1 0 0.544154 2.475539 -0.798880 16 1 0 1.142336 1.088707 -1.772799 17 1 0 1.142194 -1.089829 -1.772233 18 8 0 3.084157 0.000097 -0.202211 19 8 0 1.377162 0.000448 1.724227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353008 0.000000 3 C 2.455646 1.460262 0.000000 4 C 2.855807 2.505478 1.465446 0.000000 5 C 2.435776 2.828523 2.505475 1.460264 0.000000 6 C 1.450356 2.435773 2.855802 2.455647 1.353009 7 H 4.049440 2.712918 2.143973 3.442843 4.622342 8 H 1.089565 2.137034 3.456588 3.944259 3.396045 9 H 2.135172 1.090028 2.182739 3.479041 3.918443 10 C 3.694054 2.464532 1.368025 2.457410 3.757330 11 C 4.215518 3.757345 2.457418 1.368025 2.464531 12 H 3.438424 3.918443 3.479038 2.182740 1.090028 13 H 2.181547 3.396043 3.944255 3.456589 2.137034 14 S 4.727830 3.912673 2.775975 2.775863 3.912484 15 H 4.855920 4.622361 3.442847 2.143978 2.712924 16 H 4.943243 4.251193 2.815268 2.175573 3.451154 17 H 4.612586 3.451161 2.175567 2.815232 4.251166 18 O 6.056720 5.131048 3.880013 3.879774 5.130673 19 O 4.524351 3.954628 3.249745 3.249546 3.954258 6 7 8 9 10 6 C 0.000000 7 H 4.855898 0.000000 8 H 2.181547 4.776547 0.000000 9 H 3.438421 2.479404 2.494651 0.000000 10 C 4.215504 1.083860 4.595868 2.676358 0.000000 11 C 3.694059 3.905958 5.303380 4.626591 2.843770 12 H 2.135173 5.563019 4.307885 5.008280 4.626574 13 H 1.089566 5.916987 2.462839 4.307884 5.303366 14 S 4.727746 2.997997 5.695308 4.410241 2.397204 15 H 4.049454 4.951771 5.917011 5.563039 3.905942 16 H 4.612583 3.744010 6.026890 4.960766 2.715735 17 H 4.943230 1.797126 5.563992 3.701133 1.086164 18 O 6.056554 3.597445 7.036572 5.515639 3.121893 19 O 4.524180 3.631830 5.358252 4.449274 3.236019 11 12 13 14 15 11 C 0.000000 12 H 2.676350 0.000000 13 H 4.595871 2.494650 0.000000 14 S 2.397014 4.409943 5.695190 0.000000 15 H 1.083860 2.479401 4.776560 2.997666 0.000000 16 H 1.086171 3.701114 5.563982 2.476290 1.797121 17 H 2.715660 4.960733 6.026879 2.476270 3.743918 18 O 3.121366 5.515021 7.036330 1.424105 3.596587 19 O 3.235703 4.448690 5.358007 1.421857 3.631260 16 17 18 19 16 H 0.000000 17 H 2.178536 0.000000 18 O 2.724424 2.724725 0.000000 19 O 3.669965 3.670034 2.573907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9898841 0.6992687 0.6531961 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4189853212 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= 0.014233 -0.000012 -0.026970 Rot= 0.999997 -0.000016 -0.002401 0.000001 Ang= -0.28 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) = 0.376862191524E-02 A.U. after 20 cycles NFock= 19 Conv=0.82D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.72D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.62D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061298 0.000028164 0.000116734 2 6 0.000013694 -0.000135471 0.000079082 3 6 -0.000159314 -0.000132610 -0.000145695 4 6 -0.000168312 0.000131385 -0.000144759 5 6 0.000014019 0.000134028 0.000077118 6 6 -0.000061272 -0.000027706 0.000116443 7 1 -0.000259157 -0.000146137 -0.000377290 8 1 -0.000000870 0.000009290 0.000013660 9 1 -0.000014338 -0.000010572 0.000024497 10 6 -0.001479001 -0.001537450 -0.002357206 11 6 -0.001472320 0.001538146 -0.002356023 12 1 -0.000014235 0.000010882 0.000024939 13 1 -0.000000593 -0.000009347 0.000014056 14 16 0.003910702 0.000007258 0.004242816 15 1 -0.000261233 0.000147918 -0.000379601 16 1 -0.000086595 0.000107777 0.000234622 17 1 -0.000085048 -0.000108581 0.000233318 18 8 0.000435170 -0.000004622 -0.000402859 19 8 -0.000249999 -0.000002353 0.000986148 ------------------------------------------------------------------- Cartesian Forces: Max 0.004242816 RMS 0.000988574 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004249 at pt 26 Maximum DWI gradient std dev = 0.055014991 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.24426 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895848 -0.725697 0.427206 2 6 0 -1.847538 -1.414748 -0.076290 3 6 0 -0.696199 -0.735056 -0.668744 4 6 0 -0.696041 0.734693 -0.669012 5 6 0 -1.847192 1.414854 -0.076739 6 6 0 -2.895666 0.726219 0.426986 7 1 0 0.527109 -2.487013 -0.821062 8 1 0 -3.763918 -1.230637 0.849901 9 1 0 -1.829519 -2.504724 -0.076044 10 6 0 0.417687 -1.430543 -1.036355 11 6 0 0.417982 1.429808 -1.036933 12 1 0 -1.828898 2.504826 -0.076822 13 1 0 -3.763601 1.231506 0.849543 14 16 0 1.783925 -0.000052 0.368549 15 1 0 0.527635 2.486340 -0.822050 16 1 0 1.147709 1.088076 -1.764596 17 1 0 1.147571 -1.089216 -1.764043 18 8 0 3.086190 0.000073 -0.203918 19 8 0 1.376179 0.000436 1.728704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351759 0.000000 3 C 2.457570 1.462383 0.000000 4 C 2.858949 2.509455 1.469750 0.000000 5 C 2.436309 2.829602 2.509456 1.462380 0.000000 6 C 1.451916 2.436308 2.858952 2.457567 1.351759 7 H 4.046857 2.709869 2.142204 3.449436 4.627731 8 H 1.089578 2.136407 3.458726 3.947340 3.395751 9 H 2.134304 1.090125 2.183445 3.482845 3.919618 10 C 3.690303 2.460329 1.363665 2.462433 3.761227 11 C 4.215611 3.761238 2.462437 1.363670 2.460327 12 H 3.439289 3.919618 3.482846 2.183444 1.090125 13 H 2.182203 3.395751 3.947343 3.458722 2.136407 14 S 4.736062 3.922598 2.786974 2.786865 3.922404 15 H 4.857783 4.627752 3.449444 2.142211 2.709866 16 H 4.944100 4.252765 2.815084 2.173614 3.453271 17 H 4.613346 3.453283 2.173614 2.815074 4.252760 18 O 6.058865 5.134168 3.881101 3.880882 5.133813 19 O 4.524532 3.956400 3.253223 3.253040 3.956049 6 7 8 9 10 6 C 0.000000 7 H 4.857764 0.000000 8 H 2.182202 4.773208 0.000000 9 H 3.439288 2.471652 2.494508 0.000000 10 C 4.215601 1.083722 4.591704 2.669456 0.000000 11 C 3.690306 3.924283 5.303432 4.631966 2.860351 12 H 2.134305 5.569841 4.307761 5.009550 4.631952 13 H 1.089578 5.918488 2.462144 4.307761 5.303422 14 S 4.735975 3.029808 5.703035 4.419053 2.426246 15 H 4.046863 4.973353 5.918510 5.569867 3.924281 16 H 4.613334 3.749221 6.027943 4.962188 2.721527 17 H 4.944105 1.796670 5.565557 3.703521 1.085709 18 O 6.058707 3.621514 7.039117 5.518565 3.140147 19 O 4.524366 3.661917 5.358025 4.450780 3.257601 11 12 13 14 15 11 C 0.000000 12 H 2.669447 0.000000 13 H 4.591704 2.494508 0.000000 14 S 2.426042 4.418740 5.702906 0.000000 15 H 1.083724 2.471630 4.773210 3.029511 0.000000 16 H 1.085714 3.703506 5.565542 2.477721 1.796671 17 H 2.721483 4.962180 6.027951 2.477736 3.749169 18 O 3.139648 5.517974 7.038881 1.422537 3.620747 19 O 3.257298 4.450215 5.357779 1.419958 3.661433 16 17 18 19 16 H 0.000000 17 H 2.177292 0.000000 18 O 2.716095 2.716392 0.000000 19 O 3.665829 3.665909 2.580536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9744937 0.6972378 0.6517141 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1109290433 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000256 0.000000 -0.000267 Rot= 1.000000 0.000000 -0.000017 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) = 0.318156154606E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.10D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.92D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024385 -0.000083959 0.000164027 2 6 -0.000141616 -0.000160071 0.000195332 3 6 0.000052696 -0.000357831 -0.000336801 4 6 0.000052408 0.000358043 -0.000337459 5 6 -0.000142359 0.000160123 0.000194793 6 6 -0.000024634 0.000083724 0.000164165 7 1 -0.000407984 -0.000217313 -0.000587218 8 1 -0.000002403 0.000010694 0.000024770 9 1 -0.000020862 -0.000013885 0.000035807 10 6 -0.002754350 -0.002283960 -0.003673647 11 6 -0.002755425 0.002283941 -0.003675975 12 1 -0.000020955 0.000013894 0.000035720 13 1 -0.000002421 -0.000010742 0.000024838 14 16 0.006248544 0.000004637 0.006826163 15 1 -0.000408065 0.000216817 -0.000587420 16 1 -0.000011528 0.000082281 0.000245170 17 1 -0.000011416 -0.000082054 0.000245031 18 8 0.000713212 -0.000003239 -0.000608592 19 8 -0.000338458 -0.000001101 0.001651297 ------------------------------------------------------------------- Cartesian Forces: Max 0.006826163 RMS 0.001589238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003102 at pt 14 Maximum DWI gradient std dev = 0.030214148 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48849 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895747 -0.726324 0.427742 2 6 0 -1.848459 -1.415195 -0.075404 3 6 0 -0.695233 -0.736875 -0.670244 4 6 0 -0.695076 0.736511 -0.670514 5 6 0 -1.848115 1.415301 -0.075854 6 6 0 -2.895565 0.726846 0.427522 7 1 0 0.509685 -2.497651 -0.845608 8 1 0 -3.764054 -1.230323 0.851085 9 1 0 -1.830320 -2.505248 -0.074587 10 6 0 0.406534 -1.438451 -1.049559 11 6 0 0.406826 1.437715 -1.050144 12 1 0 -1.829702 2.505351 -0.075368 13 1 0 -3.763737 1.231190 0.850729 14 16 0 1.792504 -0.000047 0.377958 15 1 0 0.510209 2.496972 -0.846601 16 1 0 1.151763 1.088366 -1.757925 17 1 0 1.151625 -1.089504 -1.757370 18 8 0 3.088212 0.000067 -0.205554 19 8 0 1.375334 0.000435 1.733390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350744 0.000000 3 C 2.459257 1.464200 0.000000 4 C 2.861644 2.512825 1.473386 0.000000 5 C 2.436740 2.830496 2.512826 1.464198 0.000000 6 C 1.453170 2.436740 2.861647 2.459254 1.350745 7 H 4.044253 2.706615 2.140774 3.455707 4.632810 8 H 1.089583 2.135899 3.460577 3.949978 3.395492 9 H 2.133551 1.090205 2.184118 3.486103 3.920590 10 C 3.687086 2.456525 1.360140 2.467323 3.765029 11 C 4.215946 3.765039 2.467326 1.360145 2.456522 12 H 3.439956 3.920590 3.486104 2.184117 1.090205 13 H 2.182702 3.395492 3.949982 3.460574 2.135899 14 S 4.744434 3.932529 2.798299 2.798189 3.932335 15 H 4.859436 4.632829 3.455713 2.140780 2.706612 16 H 4.944955 4.254412 2.815306 2.171883 3.454781 17 H 4.613874 3.454792 2.171883 2.815296 4.254408 18 O 6.061062 5.137180 3.882457 3.882242 5.136831 19 O 4.524934 3.958356 3.257043 3.256863 3.958009 6 7 8 9 10 6 C 0.000000 7 H 4.859420 0.000000 8 H 2.182701 4.769667 0.000000 9 H 3.439955 2.463767 2.494320 0.000000 10 C 4.215939 1.083578 4.587981 2.663108 0.000000 11 C 3.687088 3.942020 5.303710 4.637186 2.876166 12 H 2.133552 5.576381 4.307585 5.010599 4.637173 13 H 1.089583 5.919793 2.461513 4.307585 5.303701 14 S 4.744346 3.062803 5.710758 4.427830 2.455142 15 H 4.044259 4.994623 5.919812 5.576404 3.942016 16 H 4.613864 3.755543 6.028972 4.963920 2.727994 17 H 4.944960 1.796183 5.566665 3.705142 1.085320 18 O 6.060906 3.646514 7.041582 5.521386 3.158017 19 O 4.524770 3.693374 5.357847 4.452352 3.279294 11 12 13 14 15 11 C 0.000000 12 H 2.663099 0.000000 13 H 4.587981 2.494320 0.000000 14 S 2.454942 4.427516 5.710628 0.000000 15 H 1.083579 2.463748 4.769669 3.062504 0.000000 16 H 1.085324 3.705129 5.566652 2.481369 1.796183 17 H 2.727953 4.963912 6.028979 2.481384 3.755493 18 O 3.157530 5.520804 7.041349 1.421037 3.645762 19 O 3.279001 4.451794 5.357602 1.418178 3.692898 16 17 18 19 16 H 0.000000 17 H 2.177870 0.000000 18 O 2.709998 2.710289 0.000000 19 O 3.663723 3.663798 2.587171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592707 0.6951286 0.6502418 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7989176212 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 -0.000025 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) = 0.238097523766E-02 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027953 -0.000103970 0.000216540 2 6 -0.000208621 -0.000147222 0.000220982 3 6 0.000081037 -0.000411665 -0.000429137 4 6 0.000080795 0.000411729 -0.000429706 5 6 -0.000209170 0.000147287 0.000220645 6 6 -0.000028179 0.000103739 0.000216535 7 1 -0.000514654 -0.000253077 -0.000739218 8 1 -0.000000787 0.000010489 0.000036458 9 1 -0.000022978 -0.000012942 0.000043050 10 6 -0.003401908 -0.002601747 -0.004498121 11 6 -0.003402884 0.002601375 -0.004500667 12 1 -0.000023058 0.000012959 0.000042994 13 1 -0.000000810 -0.000010529 0.000036485 14 16 0.007669363 0.000003504 0.008437123 15 1 -0.000514713 0.000252970 -0.000739364 16 1 -0.000007639 0.000089887 0.000217923 17 1 -0.000007609 -0.000089813 0.000218042 18 8 0.000876989 -0.000002527 -0.000698157 19 8 -0.000337219 -0.000000447 0.002127592 ------------------------------------------------------------------- Cartesian Forces: Max 0.008437123 RMS 0.001946726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002225 at pt 67 Maximum DWI gradient std dev = 0.016383775 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.73276 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895725 -0.726813 0.428373 2 6 0 -1.849324 -1.415530 -0.074657 3 6 0 -0.694601 -0.738377 -0.671699 4 6 0 -0.694444 0.738014 -0.671971 5 6 0 -1.848981 1.415637 -0.075108 6 6 0 -2.895543 0.727334 0.428153 7 1 0 0.491485 -2.507919 -0.871446 8 1 0 -3.764086 -1.230054 0.852498 9 1 0 -1.831059 -2.505645 -0.073116 10 6 0 0.395694 -1.445850 -1.062970 11 6 0 0.395983 1.445113 -1.063562 12 1 0 -1.830445 2.505748 -0.073898 13 1 0 -3.763770 1.230921 0.852143 14 16 0 1.801146 -0.000044 0.387513 15 1 0 0.492008 2.507235 -0.872445 16 1 0 1.154410 1.089380 -1.752986 17 1 0 1.154274 -1.090517 -1.752426 18 8 0 3.090233 0.000062 -0.207072 19 8 0 1.374682 0.000434 1.738325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349935 0.000000 3 C 2.460739 1.465735 0.000000 4 C 2.863933 2.515608 1.476391 0.000000 5 C 2.437060 2.831168 2.515610 1.465733 0.000000 6 C 1.454147 2.437060 2.863936 2.460736 1.349935 7 H 4.041665 2.703252 2.139621 3.461546 4.637481 8 H 1.089580 2.135493 3.462175 3.952214 3.395255 9 H 2.132896 1.090269 2.184737 3.488817 3.921324 10 C 3.684366 2.453118 1.357333 2.471951 3.768626 11 C 4.216453 3.768636 2.471955 1.357337 2.453115 12 H 3.440429 3.921324 3.488819 2.184736 1.090269 13 H 2.183072 3.395256 3.952218 3.462173 2.135493 14 S 4.752942 3.942477 2.809950 2.809840 3.942283 15 H 4.860857 4.637498 3.461552 2.139627 2.703250 16 H 4.945753 4.256029 2.815798 2.170326 3.455731 17 H 4.614179 3.455740 2.170325 2.815789 4.256025 18 O 6.063318 5.140102 3.884088 3.883875 5.139757 19 O 4.525620 3.960564 3.261286 3.261109 3.960220 6 7 8 9 10 6 C 0.000000 7 H 4.860842 0.000000 8 H 2.183072 4.766005 0.000000 9 H 3.440429 2.455921 2.494090 0.000000 10 C 4.216446 1.083443 4.584686 2.657331 0.000000 11 C 3.684368 3.958850 5.304147 4.642111 2.890963 12 H 2.132897 5.582500 4.307365 5.011393 4.642099 13 H 1.089580 5.920885 2.460975 4.307365 5.304139 14 S 4.752854 3.096712 5.718473 4.436567 2.483857 15 H 4.041671 5.015155 5.920903 5.582521 3.958846 16 H 4.614170 3.762597 6.029919 4.965802 2.734805 17 H 4.945758 1.795673 5.567347 3.706060 1.084921 18 O 6.063163 3.672172 7.043973 5.524095 3.175494 19 O 4.525457 3.725960 5.357772 4.454046 3.301122 11 12 13 14 15 11 C 0.000000 12 H 2.657322 0.000000 13 H 4.584686 2.494090 0.000000 14 S 2.483662 4.436253 5.718342 0.000000 15 H 1.083444 2.455904 4.766007 3.096415 0.000000 16 H 1.084925 3.706048 5.567336 2.487337 1.795674 17 H 2.734769 4.965795 6.029926 2.487350 3.762551 18 O 3.175017 5.523519 7.043742 1.419604 3.671432 19 O 3.300836 4.453491 5.357528 1.416533 3.725491 16 17 18 19 16 H 0.000000 17 H 2.179897 0.000000 18 O 2.706265 2.706551 0.000000 19 O 3.663819 3.663891 2.593778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442598 0.6929330 0.6487862 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4841657975 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000343 0.000000 -0.000386 Rot= 1.000000 0.000000 -0.000034 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) = 0.146290218277E-02 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0000 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=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.09D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040223 -0.000096591 0.000264029 2 6 -0.000241634 -0.000113876 0.000211329 3 6 0.000048732 -0.000396865 -0.000486985 4 6 0.000048582 0.000396917 -0.000487480 5 6 -0.000242046 0.000113940 0.000211143 6 6 -0.000040416 0.000096387 0.000263969 7 1 -0.000577205 -0.000255254 -0.000832022 8 1 0.000001733 0.000009246 0.000046633 9 1 -0.000022664 -0.000010048 0.000046177 10 6 -0.003696438 -0.002621835 -0.004946860 11 6 -0.003697357 0.002621261 -0.004949468 12 1 -0.000022728 0.000010063 0.000046142 13 1 0.000001706 -0.000009278 0.000046638 14 16 0.008399999 0.000002721 0.009317500 15 1 -0.000577257 0.000255112 -0.000832176 16 1 -0.000020972 0.000096758 0.000166462 17 1 -0.000020948 -0.000096710 0.000166598 18 8 0.000956923 -0.000001979 -0.000692442 19 8 -0.000257787 0.000000029 0.002440814 ------------------------------------------------------------------- Cartesian Forces: Max 0.009317500 RMS 0.002128739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001577 at pt 45 Maximum DWI gradient std dev = 0.011095734 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97703 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895766 -0.727195 0.429105 2 6 0 -1.850155 -1.415758 -0.074026 3 6 0 -0.694273 -0.739613 -0.673172 4 6 0 -0.694116 0.739250 -0.673446 5 6 0 -1.849813 1.415866 -0.074478 6 6 0 -2.895585 0.727714 0.428885 7 1 0 0.472778 -2.517604 -0.898292 8 1 0 -3.764019 -1.229833 0.854140 9 1 0 -1.831742 -2.505922 -0.071656 10 6 0 0.385103 -1.452664 -1.076589 11 6 0 0.385390 1.451926 -1.077188 12 1 0 -1.831129 2.506025 -0.072439 13 1 0 -3.763705 1.230699 0.853784 14 16 0 1.809826 -0.000041 0.397198 15 1 0 0.473299 2.516915 -0.899296 16 1 0 1.155796 1.090831 -1.749718 17 1 0 1.155660 -1.091969 -1.749154 18 8 0 3.092249 0.000058 -0.208429 19 8 0 1.374285 0.000435 1.743511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349283 0.000000 3 C 2.462061 1.467042 0.000000 4 C 2.865893 2.517894 1.478864 0.000000 5 C 2.437277 2.831624 2.517896 1.467040 0.000000 6 C 1.454909 2.437277 2.865896 2.462059 1.349283 7 H 4.039139 2.699906 2.138677 3.466886 4.641690 8 H 1.089570 2.135167 3.463574 3.954126 3.395032 9 H 2.132318 1.090321 2.185292 3.491057 3.921830 10 C 3.682054 2.450076 1.355079 2.476233 3.771941 11 C 4.217045 3.771950 2.476236 1.355082 2.450074 12 H 3.440742 3.921830 3.491059 2.185292 1.090322 13 H 2.183350 3.395032 3.954129 3.463571 2.135167 14 S 4.761551 3.952438 2.821909 2.821800 3.952244 15 H 4.862047 4.641705 3.466891 2.138682 2.699905 16 H 4.946478 4.257543 2.816422 2.168904 3.456264 17 H 4.614318 3.456272 2.168904 2.816413 4.257540 18 O 6.065615 5.142952 3.885981 3.885770 5.142610 19 O 4.526637 3.963087 3.266032 3.265856 3.962744 6 7 8 9 10 6 C 0.000000 7 H 4.862033 0.000000 8 H 2.183349 4.762334 0.000000 9 H 3.440742 2.448321 2.493831 0.000000 10 C 4.217039 1.083316 4.581766 2.652101 0.000000 11 C 3.682056 3.974520 5.304664 4.646647 2.904590 12 H 2.132318 5.588101 4.307117 5.011947 4.646636 13 H 1.089571 5.921768 2.460532 4.307117 5.304657 14 S 4.761463 3.131152 5.726163 4.445253 2.512369 15 H 4.039144 5.034520 5.921784 5.588120 3.974515 16 H 4.614310 3.769913 6.030766 4.967686 2.741613 17 H 4.946483 1.795197 5.567710 3.706458 1.084529 18 O 6.065461 3.698130 7.046283 5.526693 3.192608 19 O 4.526474 3.759303 5.357865 4.455925 3.323092 11 12 13 14 15 11 C 0.000000 12 H 2.652094 0.000000 13 H 4.581766 2.493832 0.000000 14 S 2.512179 4.444939 5.726032 0.000000 15 H 1.083317 2.448305 4.762336 3.130858 0.000000 16 H 1.084533 3.706448 5.567699 2.495397 1.795198 17 H 2.741579 4.967680 6.030773 2.495409 3.769870 18 O 3.192139 5.526122 7.046054 1.418236 3.697400 19 O 3.322813 4.455372 5.357621 1.415011 3.758840 16 17 18 19 16 H 0.000000 17 H 2.182800 0.000000 18 O 2.704665 2.704946 0.000000 19 O 3.665972 3.666040 2.600283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9294964 0.6906533 0.6473536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1684289909 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000042 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) = 0.493897758702E-03 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 1.0000 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=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.27D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053472 -0.000078907 0.000306023 2 6 -0.000255336 -0.000074631 0.000185616 3 6 -0.000016885 -0.000349921 -0.000532785 4 6 -0.000016989 0.000349958 -0.000533206 5 6 -0.000255638 0.000074684 0.000185531 6 6 -0.000053629 0.000078742 0.000305950 7 1 -0.000601932 -0.000234742 -0.000875519 8 1 0.000004504 0.000007560 0.000055056 9 1 -0.000021165 -0.000006557 0.000046226 10 6 -0.003761764 -0.002452273 -0.005134286 11 6 -0.003762612 0.002451516 -0.005136772 12 1 -0.000021214 0.000006569 0.000046209 13 1 0.000004476 -0.000007584 0.000055053 14 16 0.008639839 0.000002131 0.009674729 15 1 -0.000601989 0.000234577 -0.000875681 16 1 -0.000042392 0.000097670 0.000107340 17 1 -0.000042370 -0.000097641 0.000107466 18 8 0.000980079 -0.000001535 -0.000618330 19 8 -0.000121512 0.000000385 0.002631378 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674729 RMS 0.002189541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001111 at pt 45 Maximum DWI gradient std dev = 0.008586466 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22131 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895858 -0.727491 0.429949 2 6 0 -1.850970 -1.415889 -0.073497 3 6 0 -0.694243 -0.740625 -0.674729 4 6 0 -0.694086 0.740262 -0.675004 5 6 0 -1.850629 1.415997 -0.073948 6 6 0 -2.895677 0.728011 0.429729 7 1 0 0.453840 -2.526527 -0.925868 8 1 0 -3.763857 -1.229659 0.856019 9 1 0 -1.832375 -2.506090 -0.070226 10 6 0 0.374716 -1.458832 -1.090426 11 6 0 0.375001 1.458092 -1.091032 12 1 0 -1.831763 2.506194 -0.071010 13 1 0 -3.763544 1.230524 0.855664 14 16 0 1.818523 -0.000040 0.407002 15 1 0 0.454359 2.525832 -0.926878 16 1 0 1.156022 1.092451 -1.748070 17 1 0 1.155887 -1.093590 -1.747503 18 8 0 3.094262 0.000055 -0.209581 19 8 0 1.374208 0.000436 1.748959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348755 0.000000 3 C 2.463249 1.468155 0.000000 4 C 2.867581 2.519758 1.480887 0.000000 5 C 2.437408 2.831886 2.519759 1.468154 0.000000 6 C 1.455502 2.437408 2.867583 2.463247 1.348755 7 H 4.036736 2.696701 2.137898 3.471682 4.645410 8 H 1.089556 2.134905 3.464806 3.955770 3.394817 9 H 2.131803 1.090364 2.185780 3.492887 3.922131 10 C 3.680089 2.447380 1.353255 2.480107 3.774921 11 C 4.217662 3.774929 2.480110 1.353257 2.447378 12 H 3.440927 3.922131 3.492888 2.185780 1.090364 13 H 2.183560 3.394817 3.955773 3.464804 2.134905 14 S 4.770230 3.962409 2.834184 2.834076 3.962215 15 H 4.863028 4.645424 3.471686 2.137902 2.696701 16 H 4.947089 4.258870 2.817040 2.167582 3.456490 17 H 4.614321 3.456496 2.167581 2.817032 4.258867 18 O 6.067937 5.145750 3.888154 3.887944 5.145409 19 O 4.528037 3.965992 3.271380 3.271205 3.965650 6 7 8 9 10 6 C 0.000000 7 H 4.863015 0.000000 8 H 2.183560 4.758777 0.000000 9 H 3.440927 2.441171 2.493558 0.000000 10 C 4.217656 1.083195 4.579188 2.647415 0.000000 11 C 3.680090 3.988819 5.305201 4.650730 2.916924 12 H 2.131804 5.593124 4.306852 5.012284 4.650720 13 H 1.089556 5.922466 2.460184 4.306852 5.305195 14 S 4.770142 3.165761 5.733808 4.453885 2.540658 15 H 4.036742 5.052358 5.922482 5.593142 3.988814 16 H 4.614314 3.777046 6.031476 4.969424 2.748087 17 H 4.947094 1.794788 5.567830 3.706497 1.084149 18 O 6.067785 3.724046 7.048511 5.529190 3.209388 19 O 4.527875 3.793062 5.358189 4.458058 3.345229 11 12 13 14 15 11 C 0.000000 12 H 2.647408 0.000000 13 H 4.579188 2.493558 0.000000 14 S 2.540474 4.453571 5.733677 0.000000 15 H 1.083196 2.441158 4.758780 3.165471 0.000000 16 H 1.084153 3.706489 5.567820 2.505351 1.794789 17 H 2.748057 4.969419 6.031482 2.505360 3.777006 18 O 3.208926 5.528622 7.048284 1.416929 3.723325 19 O 3.344955 4.457506 5.357946 1.413600 3.792605 16 17 18 19 16 H 0.000000 17 H 2.186041 0.000000 18 O 2.705005 2.705284 0.000000 19 O 3.670057 3.670123 2.606620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9149971 0.6882894 0.6459476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8528169181 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 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) = -0.480596557452E-03 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0000 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=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063191 -0.000059870 0.000342606 2 6 -0.000259229 -0.000038509 0.000154339 3 6 -0.000099320 -0.000293327 -0.000579029 4 6 -0.000099394 0.000293319 -0.000579389 5 6 -0.000259448 0.000038554 0.000154332 6 6 -0.000063317 0.000059748 0.000342540 7 1 -0.000596284 -0.000200537 -0.000879496 8 1 0.000007256 0.000005818 0.000061904 9 1 -0.000019202 -0.000003299 0.000044199 10 6 -0.003681300 -0.002169723 -0.005138337 11 6 -0.003682088 0.002168832 -0.005140593 12 1 -0.000019238 0.000003311 0.000044194 13 1 0.000007234 -0.000005835 0.000061897 14 16 0.008534550 0.000001664 0.009660573 15 1 -0.000596349 0.000200363 -0.000879651 16 1 -0.000065126 0.000090692 0.000048626 17 1 -0.000065110 -0.000090690 0.000048739 18 8 0.000966404 -0.000001165 -0.000497930 19 8 0.000053151 0.000000654 0.002730476 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660573 RMS 0.002167680 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001840843 Current lowest Hessian eigenvalue = 0.0000547198 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000779 at pt 45 Maximum DWI gradient std dev = 0.007307661 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46560 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895984 -0.727723 0.430917 2 6 0 -1.851786 -1.415940 -0.073055 3 6 0 -0.694523 -0.741449 -0.676439 4 6 0 -0.694367 0.741086 -0.676715 5 6 0 -1.851445 1.416048 -0.073507 6 6 0 -2.895804 0.728242 0.430696 7 1 0 0.434945 -2.534541 -0.953908 8 1 0 -3.763596 -1.229528 0.858155 9 1 0 -1.832967 -2.506168 -0.068839 10 6 0 0.364504 -1.464300 -1.104488 11 6 0 0.364786 1.463557 -1.105100 12 1 0 -1.832356 2.506273 -0.069623 13 1 0 -3.763283 1.230392 0.857799 14 16 0 1.827212 -0.000038 0.416914 15 1 0 0.435463 2.533840 -0.954924 16 1 0 1.155170 1.093990 -1.747999 17 1 0 1.155035 -1.095129 -1.747428 18 8 0 3.096276 0.000053 -0.210483 19 8 0 1.374517 0.000437 1.754686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348326 0.000000 3 C 2.464317 1.469104 0.000000 4 C 2.869036 2.521266 1.482536 0.000000 5 C 2.437469 2.831988 2.521268 1.469103 0.000000 6 C 1.455964 2.437469 2.869038 2.464315 1.348326 7 H 4.034529 2.693753 2.137256 3.475905 4.648638 8 H 1.089538 2.134695 3.465893 3.957185 3.394611 9 H 2.131345 1.090399 2.186199 3.494365 3.922262 10 C 3.678423 2.445022 1.351768 2.483531 3.777533 11 C 4.218255 3.777540 2.483534 1.351770 2.445020 12 H 3.441013 3.922262 3.494366 2.186199 1.090399 13 H 2.183724 3.394611 3.957188 3.465891 2.134695 14 S 4.778944 3.972389 2.846798 2.846691 3.972195 15 H 4.863835 4.648652 3.475909 2.137261 2.693753 16 H 4.947541 4.259926 2.817524 2.166328 3.456498 17 H 4.614210 3.456503 2.166327 2.817517 4.259923 18 O 6.070274 5.148518 3.890642 3.890433 5.148179 19 O 4.529875 3.969357 3.277452 3.277278 3.969015 6 7 8 9 10 6 C 0.000000 7 H 4.863822 0.000000 8 H 2.183723 4.755458 0.000000 9 H 3.441013 2.434661 2.493283 0.000000 10 C 4.218250 1.083076 4.576931 2.643281 0.000000 11 C 3.678424 4.001571 5.305716 4.654318 2.927857 12 H 2.131346 5.597537 4.306584 5.012441 4.654308 13 H 1.089538 5.923017 2.459920 4.306584 5.305710 14 S 4.778855 3.200198 5.741383 4.462460 2.568705 15 H 4.034534 5.068382 5.923031 5.597554 4.001566 16 H 4.614203 3.783589 6.032001 4.970883 2.753925 17 H 4.947545 1.794466 5.567770 3.706325 1.083789 18 O 6.070122 3.749604 7.050652 5.531604 3.225857 19 O 4.529712 3.826930 5.358805 4.460524 3.367560 11 12 13 14 15 11 C 0.000000 12 H 2.643275 0.000000 13 H 4.576931 2.493283 0.000000 14 S 2.568526 4.462146 5.741252 0.000000 15 H 1.083076 2.434650 4.755461 3.199913 0.000000 16 H 1.083792 3.706319 5.567761 2.517020 1.794467 17 H 2.753898 4.970879 6.032007 2.517027 3.783552 18 O 3.225402 5.531039 7.050426 1.415680 3.748892 19 O 3.367291 4.459972 5.358562 1.412291 3.826479 16 17 18 19 16 H 0.000000 17 H 2.189120 0.000000 18 O 2.707129 2.707405 0.000000 19 O 3.675972 3.676036 2.612726 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007661 0.6858399 0.6445699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5379843265 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 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) = -0.143005552655E-02 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0000 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=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067339 -0.000043154 0.000374342 2 6 -0.000258648 -0.000010380 0.000122041 3 6 -0.000190041 -0.000238163 -0.000630855 4 6 -0.000190099 0.000238115 -0.000631159 5 6 -0.000258796 0.000010410 0.000122076 6 6 -0.000067428 0.000043077 0.000374291 7 1 -0.000567724 -0.000159934 -0.000853352 8 1 0.000009955 0.000004264 0.000067562 9 1 -0.000017174 -0.000000714 0.000040894 10 6 -0.003508620 -0.001828980 -0.005013900 11 6 -0.003509343 0.001827987 -0.005015864 12 1 -0.000017198 0.000000724 0.000040898 13 1 0.000009938 -0.000004273 0.000067556 14 16 0.008191030 0.000001263 0.009386107 15 1 -0.000567796 0.000159751 -0.000853499 16 1 -0.000085844 0.000076614 -0.000005339 17 1 -0.000085828 -0.000076629 -0.000005249 18 8 0.000930515 -0.000000843 -0.000349144 19 8 0.000250442 0.000000866 0.002762592 ------------------------------------------------------------------- Cartesian Forces: Max 0.009386107 RMS 0.002090565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.006532073 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.70988 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896131 -0.727903 0.432024 2 6 0 -1.852619 -1.415930 -0.072696 3 6 0 -0.695140 -0.742116 -0.678376 4 6 0 -0.694984 0.741753 -0.678652 5 6 0 -1.852279 1.416037 -0.073148 6 6 0 -2.895951 0.728422 0.431803 7 1 0 0.416359 -2.541539 -0.982152 8 1 0 -3.763226 -1.229432 0.860580 9 1 0 -1.833528 -2.506177 -0.067505 10 6 0 0.354449 -1.469022 -1.118776 11 6 0 0.354729 1.468276 -1.119393 12 1 0 -1.832918 2.506282 -0.068288 13 1 0 -3.762913 1.230296 0.860224 14 16 0 1.835865 -0.000037 0.426920 15 1 0 0.416875 2.540832 -0.983173 16 1 0 1.153298 1.095222 -1.749468 17 1 0 1.153164 -1.096363 -1.748894 18 8 0 3.098296 0.000052 -0.211088 19 8 0 1.375286 0.000439 1.760711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347976 0.000000 3 C 2.465269 1.469908 0.000000 4 C 2.870285 2.522478 1.483869 0.000000 5 C 2.437479 2.831967 2.522479 1.469907 0.000000 6 C 1.456325 2.437479 2.870287 2.465267 1.347976 7 H 4.032587 2.691164 2.136734 3.479540 4.651389 8 H 1.089516 2.134527 3.466845 3.958398 3.394418 9 H 2.130941 1.090427 2.186550 3.495544 3.922263 10 C 3.677024 2.443000 1.350548 2.486472 3.779756 11 C 4.218790 3.779762 2.486475 1.350551 2.442999 12 H 3.441029 3.922263 3.495545 2.186550 1.090427 13 H 2.183853 3.394418 3.958400 3.466844 2.134527 14 S 4.787651 3.982372 2.859781 2.859674 3.982178 15 H 4.864506 4.651401 3.479544 2.136738 2.691165 16 H 4.947784 4.260631 2.817760 2.165117 3.456365 17 H 4.613995 3.456369 2.165116 2.817754 4.260630 18 O 6.072616 5.151283 3.893498 3.893290 5.150945 19 O 4.532207 3.973268 3.284387 3.284213 3.972925 6 7 8 9 10 6 C 0.000000 7 H 4.864495 0.000000 8 H 2.183852 4.752495 0.000000 9 H 3.441029 2.428954 2.493021 0.000000 10 C 4.218786 1.082955 4.574986 2.639717 0.000000 11 C 3.677025 4.012637 5.306174 4.657383 2.937299 12 H 2.130942 5.601329 4.306326 5.012459 4.657375 13 H 1.089516 5.923462 2.459728 4.306325 5.306169 14 S 4.787563 3.234148 5.748852 4.470978 2.596476 15 H 4.032592 5.082371 5.923475 5.601344 4.012632 16 H 4.613989 3.789180 6.032294 4.971942 2.758855 17 H 4.947788 1.794243 5.567580 3.706072 1.083452 18 O 6.072465 3.774522 7.052701 5.533958 3.242033 19 O 4.532044 3.860634 5.359769 4.463405 3.390114 11 12 13 14 15 11 C 0.000000 12 H 2.639712 0.000000 13 H 4.574986 2.493021 0.000000 14 S 2.596304 4.470664 5.748721 0.000000 15 H 1.082956 2.428946 4.752499 3.233869 0.000000 16 H 1.083455 3.706068 5.567572 2.530247 1.794244 17 H 2.758830 4.971938 6.032301 2.530253 3.789147 18 O 3.241583 5.533395 7.052475 1.414491 3.773818 19 O 3.389850 4.462853 5.359526 1.411075 3.860187 16 17 18 19 16 H 0.000000 17 H 2.191585 0.000000 18 O 2.710910 2.711183 0.000000 19 O 3.683637 3.683699 2.618540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868001 0.6833031 0.6432211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2242564494 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 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) = -0.233470143121E-02 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065188 -0.000029943 0.000401960 2 6 -0.000256626 0.000007991 0.000089979 3 6 -0.000283497 -0.000189281 -0.000688827 4 6 -0.000283544 0.000189183 -0.000689081 5 6 -0.000256712 -0.000007978 0.000090039 6 6 -0.000065246 0.000029909 0.000401927 7 1 -0.000523247 -0.000118450 -0.000805557 8 1 0.000012673 0.000003031 0.000072419 9 1 -0.000015349 0.000001047 0.000036812 10 6 -0.003279637 -0.001469447 -0.004800334 11 6 -0.003280297 0.001468391 -0.004801981 12 1 -0.000015362 -0.000001040 0.000036821 13 1 0.000012662 -0.000003034 0.000072414 14 16 0.007688488 0.000000916 0.008933378 15 1 -0.000523324 0.000118267 -0.000805687 16 1 -0.000102911 0.000057369 -0.000052327 17 1 -0.000102896 -0.000057398 -0.000052260 18 8 0.000882861 -0.000000564 -0.000186211 19 8 0.000457153 0.000001032 0.002746516 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933378 RMS 0.001977961 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006030646 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95415 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896280 -0.728045 0.433290 2 6 0 -1.853487 -1.415880 -0.072422 3 6 0 -0.696127 -0.742652 -0.680613 4 6 0 -0.695971 0.742288 -0.680890 5 6 0 -1.853147 1.415988 -0.072873 6 6 0 -2.896099 0.728564 0.433069 7 1 0 0.398330 -2.547449 -1.010346 8 1 0 -3.762727 -1.229365 0.863340 9 1 0 -1.834072 -2.506137 -0.066236 10 6 0 0.344547 -1.472965 -1.133280 11 6 0 0.344825 1.472216 -1.133901 12 1 0 -1.833462 2.506242 -0.067019 13 1 0 -3.762415 1.230229 0.862984 14 16 0 1.844451 -0.000036 0.436998 15 1 0 0.398844 2.546735 -1.011372 16 1 0 1.150457 1.095953 -1.752441 17 1 0 1.150323 -1.097095 -1.751865 18 8 0 3.100335 0.000051 -0.211349 19 8 0 1.376590 0.000442 1.767059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347694 0.000000 3 C 2.466103 1.470583 0.000000 4 C 2.871347 2.523442 1.484939 0.000000 5 C 2.437458 2.831868 2.523443 1.470582 0.000000 6 C 1.456609 2.437458 2.871348 2.466102 1.347694 7 H 4.030976 2.689020 2.136317 3.482585 4.653690 8 H 1.089493 2.134394 3.467667 3.959425 3.394242 9 H 2.130592 1.090448 2.186838 3.496475 3.922177 10 C 3.675867 2.441317 1.349543 2.488911 3.781582 11 C 4.219241 3.781588 2.488913 1.349545 2.441316 12 H 3.441003 3.922177 3.496476 2.186838 1.090448 13 H 2.183956 3.394242 3.959428 3.467666 2.134394 14 S 4.796304 3.992350 2.873163 2.873058 3.992157 15 H 4.865087 4.653701 3.482589 2.136321 2.689021 16 H 4.947774 4.260921 2.817650 2.163931 3.456155 17 H 4.613686 3.456158 2.163929 2.817645 4.260920 18 O 6.074954 5.154077 3.896786 3.896579 5.153740 19 O 4.535090 3.977820 3.292331 3.292157 3.977476 6 7 8 9 10 6 C 0.000000 7 H 4.865077 0.000000 8 H 2.183955 4.749994 0.000000 9 H 3.441003 2.424184 2.492784 0.000000 10 C 4.219237 1.082830 4.573350 2.636742 0.000000 11 C 3.675868 4.021919 5.306552 4.659913 2.945181 12 H 2.130593 5.604512 4.306087 5.012380 4.659906 13 H 1.089493 5.923850 2.459593 4.306087 5.306548 14 S 4.796216 3.267320 5.756167 4.479432 2.623929 15 H 4.030981 5.094184 5.923862 5.604526 4.021914 16 H 4.613680 3.793518 6.032312 4.972500 2.762642 17 H 4.947778 1.794121 5.567303 3.705855 1.083145 18 O 6.074803 3.798550 7.054647 5.536281 3.257929 19 O 4.534927 3.893933 5.361129 4.466795 3.412917 11 12 13 14 15 11 C 0.000000 12 H 2.636738 0.000000 13 H 4.573349 2.492784 0.000000 14 S 2.623761 4.479119 5.756036 0.000000 15 H 1.082831 2.424177 4.749997 3.267047 0.000000 16 H 1.083147 3.705852 5.567296 2.544889 1.794122 17 H 2.762620 4.972497 6.032319 2.544892 3.793488 18 O 3.257485 5.535719 7.054421 1.413365 3.797853 19 O 3.412657 4.466241 5.360885 1.409949 3.893491 16 17 18 19 16 H 0.000000 17 H 2.193048 0.000000 18 O 2.716245 2.716517 0.000000 19 O 3.692988 3.693049 2.624004 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8730913 0.6806780 0.6419010 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9117356044 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000438 0.000000 -0.000586 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 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) = -0.318267029297E-02 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.41D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056790 -0.000020284 0.000426167 2 6 -0.000254898 0.000017023 0.000057745 3 6 -0.000374996 -0.000148263 -0.000750665 4 6 -0.000375035 0.000148115 -0.000750874 5 6 -0.000254934 -0.000017028 0.000057807 6 6 -0.000056814 0.000020288 0.000426154 7 1 -0.000469116 -0.000080001 -0.000743493 8 1 0.000015504 0.000002158 0.000076777 9 1 -0.000013900 0.000002004 0.000032167 10 6 -0.003019554 -0.001119541 -0.004526858 11 6 -0.003020146 0.001118453 -0.004528184 12 1 -0.000013905 -0.000002000 0.000032178 13 1 0.000015498 -0.000002154 0.000076776 14 16 0.007086610 0.000000601 0.008364287 15 1 -0.000469194 0.000079819 -0.000743605 16 1 -0.000115688 0.000035410 -0.000091180 17 1 -0.000115673 -0.000035450 -0.000091138 18 8 0.000830651 -0.000000316 -0.000020383 19 8 0.000662380 0.000001168 0.002696323 ------------------------------------------------------------------- Cartesian Forces: Max 0.008364287 RMS 0.001844386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005660690 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19842 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896410 -0.728158 0.434738 2 6 0 -1.854407 -1.415812 -0.072242 3 6 0 -0.697522 -0.743077 -0.683227 4 6 0 -0.697367 0.742712 -0.683505 5 6 0 -1.854067 1.415920 -0.072693 6 6 0 -2.896230 0.728677 0.434517 7 1 0 0.381080 -2.552239 -1.038246 8 1 0 -3.762073 -1.229317 0.866491 9 1 0 -1.834616 -2.506071 -0.065057 10 6 0 0.334803 -1.476108 -1.147972 11 6 0 0.335079 1.475356 -1.148598 12 1 0 -1.834007 2.506176 -0.065839 13 1 0 -3.761761 1.230181 0.866135 14 16 0 1.852927 -0.000035 0.447120 15 1 0 0.381591 2.551517 -1.039277 16 1 0 1.146698 1.096028 -1.756871 17 1 0 1.146565 -1.097173 -1.756295 18 8 0 3.102404 0.000050 -0.211220 19 8 0 1.378504 0.000445 1.773754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347467 0.000000 3 C 2.466815 1.471142 0.000000 4 C 2.872232 2.524205 1.485789 0.000000 5 C 2.437424 2.831733 2.524206 1.471141 0.000000 6 C 1.456835 2.437424 2.872234 2.466813 1.347467 7 H 4.029751 2.687383 2.135998 3.485052 4.655584 8 H 1.089470 2.134290 3.468361 3.960279 3.394088 9 H 2.130299 1.090462 2.187068 3.497200 3.922047 10 C 3.674934 2.439973 1.348710 2.490837 3.783015 11 C 4.219591 3.783020 2.490839 1.348712 2.439973 12 H 3.440959 3.922047 3.497200 2.187069 1.090462 13 H 2.184039 3.394088 3.960281 3.468360 2.134290 14 S 4.804843 4.002310 2.886969 2.886864 4.002117 15 H 4.865623 4.655594 3.485055 2.136002 2.687385 16 H 4.947477 4.260745 2.817121 2.162758 3.455920 17 H 4.613290 3.455922 2.162757 2.817115 4.260745 18 O 6.077279 5.156932 3.900573 3.900366 5.156596 19 O 4.538581 3.983114 3.301434 3.301260 3.982769 6 7 8 9 10 6 C 0.000000 7 H 4.865614 0.000000 8 H 2.184039 4.748038 0.000000 9 H 3.440958 2.420442 2.492584 0.000000 10 C 4.219588 1.082699 4.572020 2.634371 0.000000 11 C 3.674934 4.029368 5.306835 4.661910 2.951464 12 H 2.130300 5.607116 4.305878 5.012248 4.661903 13 H 1.089470 5.924230 2.459498 4.305878 5.306832 14 S 4.804755 3.299453 5.763266 4.487819 2.651002 15 H 4.029756 5.103756 5.924240 5.607128 4.029364 16 H 4.613285 3.796372 6.032023 4.972484 2.765107 17 H 4.947482 1.794095 5.566974 3.705769 1.082869 18 O 6.077128 3.821486 7.056476 5.538608 3.273555 19 O 4.538417 3.926626 5.362926 4.470793 3.435987 11 12 13 14 15 11 C 0.000000 12 H 2.634368 0.000000 13 H 4.572019 2.492584 0.000000 14 S 2.650841 4.487505 5.763135 0.000000 15 H 1.082700 2.420437 4.748041 3.299186 0.000000 16 H 1.082872 3.705767 5.566968 2.560799 1.794096 17 H 2.765087 4.972482 6.032029 2.560800 3.796346 18 O 3.273116 5.538046 7.056251 1.412305 3.820796 19 O 3.435729 4.470236 5.362681 1.408912 3.926188 16 17 18 19 16 H 0.000000 17 H 2.193201 0.000000 18 O 2.723048 2.723318 0.000000 19 O 3.703964 3.704026 2.629059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596287 0.6779655 0.6406087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6003818816 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 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) = -0.396796194497E-02 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042678 -0.000013745 0.000447490 2 6 -0.000254389 0.000018518 0.000024303 3 6 -0.000460073 -0.000115029 -0.000812522 4 6 -0.000460101 0.000114825 -0.000812692 5 6 -0.000254383 -0.000018541 0.000024361 6 6 -0.000042675 0.000013782 0.000447494 7 1 -0.000410767 -0.000047056 -0.000673501 8 1 0.000018532 0.000001622 0.000080811 9 1 -0.000012967 0.000002308 0.000026973 10 6 -0.002746807 -0.000799639 -0.004215756 11 6 -0.002747331 0.000798548 -0.004216779 12 1 -0.000012965 -0.000002305 0.000026984 13 1 0.000018532 -0.000001613 0.000080813 14 16 0.006431338 0.000000311 0.007726510 15 1 -0.000410842 0.000046881 -0.000673590 16 1 -0.000124056 0.000013173 -0.000121421 17 1 -0.000124042 -0.000013223 -0.000121402 18 8 0.000778401 -0.000000096 0.000139633 19 8 0.000857272 0.000001279 0.002622293 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726510 RMS 0.001700636 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005331785 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.44268 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896499 -0.728250 0.436392 2 6 0 -1.855399 -1.415747 -0.072179 3 6 0 -0.699358 -0.743410 -0.686285 4 6 0 -0.699202 0.743044 -0.686563 5 6 0 -1.855059 1.415854 -0.072630 6 6 0 -2.896319 0.728769 0.436171 7 1 0 0.364790 -2.555921 -1.065623 8 1 0 -3.761231 -1.229280 0.870099 9 1 0 -1.835186 -2.505998 -0.064007 10 6 0 0.325229 -1.478457 -1.162812 11 6 0 0.325504 1.477700 -1.163441 12 1 0 -1.834577 2.506104 -0.064788 13 1 0 -3.760918 1.230145 0.869743 14 16 0 1.861247 -0.000035 0.457251 15 1 0 0.365299 2.555193 -1.066658 16 1 0 1.142082 1.095347 -1.762687 17 1 0 1.141949 -1.096494 -1.762111 18 8 0 3.104516 0.000050 -0.210657 19 8 0 1.381102 0.000449 1.780818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347288 0.000000 3 C 2.467400 1.471596 0.000000 4 C 2.872951 2.524804 1.486454 0.000000 5 C 2.437393 2.831601 2.524805 1.471595 0.000000 6 C 1.457019 2.437393 2.872952 2.467399 1.347288 7 H 4.028950 2.686292 2.135768 3.486967 4.657120 8 H 1.089447 2.134210 3.468928 3.960969 3.393960 9 H 2.130064 1.090470 2.187248 3.497759 3.921913 10 C 3.674207 2.438965 1.348017 2.492256 3.784071 11 C 4.219832 3.784075 2.492258 1.348019 2.438965 12 H 3.440916 3.921913 3.497759 2.187249 1.090470 13 H 2.184107 3.393960 3.960971 3.468928 2.134210 14 S 4.813198 4.012230 2.901203 2.901100 4.012038 15 H 4.866157 4.657129 3.486970 2.135771 2.686294 16 H 4.946877 4.260082 2.816127 2.161594 3.455702 17 H 4.612817 3.455703 2.161592 2.816122 4.260082 18 O 6.079578 5.159885 3.904922 3.904715 5.159548 19 O 4.542725 3.989253 3.311832 3.311658 3.988907 6 7 8 9 10 6 C 0.000000 7 H 4.866149 0.000000 8 H 2.184107 4.746688 0.000000 9 H 3.440916 2.417773 2.492430 0.000000 10 C 4.219830 1.082562 4.570992 2.632606 0.000000 11 C 3.674207 4.034998 5.307016 4.663389 2.956157 12 H 2.130064 5.609187 4.305705 5.012102 4.663383 13 H 1.089447 5.924644 2.459425 4.305705 5.307014 14 S 4.813110 3.330327 5.770073 4.496130 2.677627 15 H 4.028954 5.111114 5.924653 5.609198 4.034994 16 H 4.612812 3.797609 6.031412 4.971854 2.766146 17 H 4.946881 1.794156 5.566627 3.705887 1.082629 18 O 6.079427 3.843183 7.058170 5.540979 3.288924 19 O 4.542560 3.958553 5.365186 4.475507 3.459333 11 12 13 14 15 11 C 0.000000 12 H 2.632603 0.000000 13 H 4.570992 2.492431 0.000000 14 S 2.677471 4.495817 5.769942 0.000000 15 H 1.082562 2.417769 4.746691 3.330067 0.000000 16 H 1.082631 3.705886 5.566621 2.577826 1.794157 17 H 2.766128 4.971853 6.031418 2.577824 3.797586 18 O 3.288488 5.540417 7.057945 1.411318 3.842499 19 O 3.459077 4.474948 5.364940 1.407966 3.958117 16 17 18 19 16 H 0.000000 17 H 2.191841 0.000000 18 O 2.731230 2.731499 0.000000 19 O 3.716498 3.716560 2.633653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8463995 0.6751693 0.6393430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2900779890 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 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) = -0.468888393038E-02 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.92D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023772 -0.000009674 0.000466208 2 6 -0.000255404 0.000014951 -0.000011326 3 6 -0.000534574 -0.000088805 -0.000869829 4 6 -0.000534593 0.000088548 -0.000869965 5 6 -0.000255364 -0.000014993 -0.000011280 6 6 -0.000023745 0.000009739 0.000466221 7 1 -0.000352671 -0.000020839 -0.000600721 8 1 0.000021779 0.000001365 0.000084545 9 1 -0.000012658 0.000002146 0.000021139 10 6 -0.002475187 -0.000523509 -0.003884732 11 6 -0.002475633 0.000522436 -0.003885470 12 1 -0.000012650 -0.000002145 0.000021149 13 1 0.000021784 -0.000001351 0.000084549 14 16 0.005758292 0.000000038 0.007057456 15 1 -0.000352740 0.000020674 -0.000600790 16 1 -0.000128267 -0.000007142 -0.000143123 17 1 -0.000128255 0.000007087 -0.000143124 18 8 0.000728881 0.000000104 0.000287082 19 8 0.001034779 0.000001371 0.002532013 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057456 RMS 0.001554740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004995396 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.68693 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896520 -0.728326 0.438278 2 6 0 -1.856482 -1.415698 -0.072264 3 6 0 -0.701655 -0.743668 -0.689843 4 6 0 -0.701499 0.743301 -0.690122 5 6 0 -1.856142 1.415806 -0.072714 6 6 0 -2.896340 0.728846 0.438057 7 1 0 0.349586 -2.558554 -1.092267 8 1 0 -3.760159 -1.229247 0.874229 9 1 0 -1.835816 -2.505935 -0.063147 10 6 0 0.315840 -1.480044 -1.177742 11 6 0 0.316113 1.479283 -1.178373 12 1 0 -1.835206 2.506040 -0.063928 13 1 0 -3.759846 1.230113 0.873873 14 16 0 1.869359 -0.000035 0.467346 15 1 0 0.350092 2.557818 -1.093306 16 1 0 1.136687 1.093874 -1.769782 17 1 0 1.136554 -1.095025 -1.769206 18 8 0 3.106686 0.000051 -0.209621 19 8 0 1.384451 0.000453 1.788266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347150 0.000000 3 C 2.467858 1.471956 0.000000 4 C 2.873515 2.525275 1.486969 0.000000 5 C 2.437376 2.831504 2.525275 1.471956 0.000000 6 C 1.457172 2.437376 2.873516 2.467857 1.347150 7 H 4.028586 2.685751 2.135618 3.488373 4.658354 8 H 1.089425 2.134150 3.469374 3.961507 3.393860 9 H 2.129885 1.090471 2.187385 3.498186 3.921805 10 C 3.673671 2.438279 1.347438 2.493194 3.784777 11 C 4.219966 3.784780 2.493195 1.347440 2.438279 12 H 3.440890 3.921805 3.498186 2.187386 1.090471 13 H 2.184161 3.393860 3.961508 3.469373 2.134150 14 S 4.821292 4.022085 2.915851 2.915749 4.021894 15 H 4.866722 4.658362 3.488376 2.135621 2.685753 16 H 4.945978 4.258941 2.814663 2.160439 3.455532 17 H 4.612281 3.455533 2.160437 2.814659 4.258942 18 O 6.081841 5.162969 3.909883 3.909677 5.162631 19 O 4.547560 3.996336 3.323640 3.323465 3.995987 6 7 8 9 10 6 C 0.000000 7 H 4.866716 0.000000 8 H 2.184161 4.745963 0.000000 9 H 3.440890 2.416162 2.492328 0.000000 10 C 4.219964 1.082418 4.570257 2.631425 0.000000 11 C 3.673670 4.038894 5.307099 4.664385 2.959327 12 H 2.129886 5.610785 4.305572 5.011975 4.664380 13 H 1.089425 5.925127 2.459360 4.305572 5.307098 14 S 4.821204 3.359780 5.776503 4.504362 2.703731 15 H 4.028589 5.116373 5.925135 5.610795 4.038890 16 H 4.612277 3.797208 6.030487 4.970614 2.765746 17 H 4.945983 1.794292 5.566287 3.706250 1.082424 18 O 6.081689 3.863564 7.059706 5.543441 3.304051 19 O 4.547394 3.989603 5.367927 4.481052 3.482959 11 12 13 14 15 11 C 0.000000 12 H 2.631424 0.000000 13 H 4.570256 2.492328 0.000000 14 S 2.703580 4.504050 5.776372 0.000000 15 H 1.082419 2.416159 4.745965 3.359527 0.000000 16 H 1.082426 3.706251 5.566282 2.595803 1.794292 17 H 2.765731 4.970613 6.030494 2.595799 3.797187 18 O 3.303619 5.542878 7.059480 1.410412 3.862885 19 O 3.482704 4.480489 5.367678 1.407112 3.989170 16 17 18 19 16 H 0.000000 17 H 2.188899 0.000000 18 O 2.740702 2.740970 0.000000 19 O 3.730504 3.730567 2.637734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8333874 0.6722962 0.6381014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9806408881 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 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) = -0.534678975009E-02 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9998 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=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001276 -0.000007390 0.000482225 2 6 -0.000257785 0.000008899 -0.000049529 3 6 -0.000595082 -0.000068450 -0.000918271 4 6 -0.000595090 0.000068152 -0.000918369 5 6 -0.000257714 -0.000008961 -0.000049499 6 6 -0.000001232 0.000007476 0.000482244 7 1 -0.000298234 -0.000001562 -0.000529169 8 1 0.000025211 0.000001308 0.000087876 9 1 -0.000013029 0.000001712 0.000014598 10 6 -0.002214877 -0.000298959 -0.003547923 11 6 -0.002215242 0.000297920 -0.003548417 12 1 -0.000013016 -0.000001715 0.000014605 13 1 0.000025220 -0.000001291 0.000087882 14 16 0.005095109 -0.000000214 0.006386546 15 1 -0.000298293 0.000001408 -0.000529216 16 1 -0.000128837 -0.000023837 -0.000156754 17 1 -0.000128826 0.000023779 -0.000156771 18 8 0.000683363 0.000000278 0.000417012 19 8 0.001189631 0.000001448 0.002430930 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386546 RMS 0.001412539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004632358 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.93118 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896447 -0.728392 0.440419 2 6 0 -1.857675 -1.415677 -0.072536 3 6 0 -0.704420 -0.743864 -0.693941 4 6 0 -0.704264 0.743496 -0.694220 5 6 0 -1.857335 1.415784 -0.072987 6 6 0 -2.896266 0.728912 0.440198 7 1 0 0.335521 -2.560241 -1.118002 8 1 0 -3.758815 -1.229214 0.878942 9 1 0 -1.836548 -2.505892 -0.062559 10 6 0 0.306647 -1.480937 -1.192690 11 6 0 0.306919 1.480171 -1.193323 12 1 0 -1.835936 2.505997 -0.063340 13 1 0 -3.758502 1.230080 0.878586 14 16 0 1.877209 -0.000036 0.477357 15 1 0 0.336025 2.559498 -1.119043 16 1 0 1.130606 1.091649 -1.778015 17 1 0 1.130473 -1.092803 -1.777441 18 8 0 3.108924 0.000052 -0.208085 19 8 0 1.388605 0.000458 1.796107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347045 0.000000 3 C 2.468197 1.472235 0.000000 4 C 2.873939 2.525644 1.487360 0.000000 5 C 2.437382 2.831462 2.525645 1.472235 0.000000 6 C 1.457304 2.437382 2.873940 2.468196 1.347045 7 H 4.028642 2.685728 2.135539 3.489329 4.659340 8 H 1.089405 2.134107 3.469706 3.961907 3.393790 9 H 2.129760 1.090465 2.187487 3.498512 3.921746 10 C 3.673306 2.437887 1.346953 2.493695 3.785175 11 C 4.220002 3.785178 2.493696 1.346954 2.437887 12 H 3.440891 3.921745 3.498512 2.187488 1.090466 13 H 2.184203 3.393790 3.961908 3.469705 2.134107 14 S 4.829043 4.031846 2.930875 2.930774 4.031655 15 H 4.867342 4.659347 3.489332 2.135542 2.685730 16 H 4.944811 4.257366 2.812764 2.159298 3.455427 17 H 4.611701 3.455427 2.159296 2.812761 4.257367 18 O 6.084050 5.166214 3.915489 3.915283 5.165876 19 O 4.553107 4.004448 3.336931 3.336755 4.004096 6 7 8 9 10 6 C 0.000000 7 H 4.867336 0.000000 8 H 2.184203 4.745841 0.000000 9 H 3.440890 2.415532 2.492277 0.000000 10 C 4.220001 1.082271 4.569793 2.630782 0.000000 11 C 3.673306 4.041215 5.307094 4.664952 2.961108 12 H 2.129761 5.611979 4.305480 5.011890 4.664948 13 H 1.089405 5.925700 2.459294 4.305480 5.307093 14 S 4.828956 3.387717 5.782466 4.512518 2.729247 15 H 4.028645 5.119739 5.925706 5.611988 4.041213 16 H 4.611697 3.795270 6.029284 4.968812 2.764003 17 H 4.944815 1.794487 5.565979 3.706866 1.082252 18 O 6.083898 3.882630 7.061059 5.546046 3.318965 19 O 4.552939 4.019726 5.371147 4.487543 3.506860 11 12 13 14 15 11 C 0.000000 12 H 2.630781 0.000000 13 H 4.569792 2.492277 0.000000 14 S 2.729102 4.512206 5.782336 0.000000 15 H 1.082271 2.415531 4.745843 3.387471 0.000000 16 H 1.082254 3.706867 5.565974 2.614555 1.794487 17 H 2.763989 4.968812 6.029291 2.614550 3.795252 18 O 3.318536 5.545481 7.060833 1.409593 3.881955 19 O 3.506606 4.486975 5.370896 1.406355 4.019293 16 17 18 19 16 H 0.000000 17 H 2.184452 0.000000 18 O 2.751365 2.751632 0.000000 19 O 3.745879 3.745944 2.641265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8205731 0.6693564 0.6368811 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6718358307 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 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) = -0.594503144850E-02 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9998 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=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023428 -0.000006318 0.000495059 2 6 -0.000261087 0.000002572 -0.000089748 3 6 -0.000639376 -0.000052847 -0.000954453 4 6 -0.000639369 0.000052510 -0.000954519 5 6 -0.000260996 -0.000002654 -0.000089735 6 6 0.000023487 0.000006418 0.000495078 7 1 -0.000249719 0.000011330 -0.000461695 8 1 0.000028736 0.000001379 0.000090602 9 1 -0.000014060 0.000001179 0.000007398 10 6 -0.001973028 -0.000128245 -0.003216535 11 6 -0.001973309 0.000127252 -0.003216817 12 1 -0.000014043 -0.000001184 0.000007403 13 1 0.000028747 -0.000001358 0.000090607 14 16 0.004462739 -0.000000451 0.005736554 15 1 -0.000249767 -0.000011471 -0.000461722 16 1 -0.000126368 -0.000035887 -0.000163246 17 1 -0.000126361 0.000035827 -0.000163276 18 8 0.000642034 0.000000434 0.000526114 19 8 0.001318312 0.000001514 0.002322930 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736554 RMS 0.001278069 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004245611 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.17543 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896252 -0.728450 0.442835 2 6 0 -1.858995 -1.415687 -0.073040 3 6 0 -0.707639 -0.744012 -0.698598 4 6 0 -0.707483 0.743642 -0.698877 5 6 0 -1.858655 1.415794 -0.073490 6 6 0 -2.896071 0.728970 0.442615 7 1 0 0.322577 -2.561121 -1.142691 8 1 0 -3.757160 -1.229176 0.884284 9 1 0 -1.837430 -2.505876 -0.062339 10 6 0 0.297656 -1.481235 -1.207581 11 6 0 0.297927 1.480465 -1.208215 12 1 0 -1.836818 2.505981 -0.063120 13 1 0 -3.756846 1.230045 0.883929 14 16 0 1.884749 -0.000037 0.487237 15 1 0 0.323079 2.560371 -1.143734 16 1 0 1.123950 1.088782 -1.787216 17 1 0 1.123818 -1.089939 -1.786644 18 8 0 3.111240 0.000054 -0.206033 19 8 0 1.393601 0.000463 1.804339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346968 0.000000 3 C 2.468428 1.472444 0.000000 4 C 2.874242 2.525936 1.487653 0.000000 5 C 2.437413 2.831481 2.525937 1.472444 0.000000 6 C 1.457421 2.437413 2.874244 2.468427 1.346968 7 H 4.029074 2.686156 2.135521 3.489907 4.660130 8 H 1.089388 2.134077 3.469939 3.962189 3.393747 9 H 2.129683 1.090455 2.187560 3.498761 3.921743 10 C 3.673092 2.437750 1.346544 2.493825 3.785315 11 C 4.219958 3.785318 2.493826 1.346545 2.437750 12 H 3.440921 3.921743 3.498761 2.187561 1.090455 13 H 2.184236 3.393747 3.962190 3.469939 2.134077 14 S 4.836375 4.041485 2.946214 2.946115 4.041295 15 H 4.868022 4.660136 3.489910 2.135524 2.686157 16 H 4.943428 4.255435 2.810505 2.158182 3.455391 17 H 4.611096 3.455391 2.158180 2.810502 4.255436 18 O 6.086190 5.169647 3.921746 3.921539 5.169308 19 O 4.559369 4.013654 3.351737 3.351560 4.013299 6 7 8 9 10 6 C 0.000000 7 H 4.868017 0.000000 8 H 2.184236 4.746257 0.000000 9 H 3.440920 2.415749 2.492272 0.000000 10 C 4.219958 1.082121 4.569570 2.630601 0.000000 11 C 3.673092 4.042192 5.307017 4.665158 2.961699 12 H 2.129683 5.612841 4.305426 5.011858 4.665154 13 H 1.089388 5.926366 2.459221 4.305425 5.307018 14 S 4.836288 3.414118 5.787881 4.520606 2.754128 15 H 4.029076 5.121492 5.926371 5.612849 4.042190 16 H 4.611093 3.792018 6.027858 4.966542 2.761109 17 H 4.943433 1.794725 5.565715 3.707707 1.082113 18 O 6.086037 3.900460 7.062203 5.548844 3.333702 19 O 4.559199 4.048925 5.374835 4.495085 3.531032 11 12 13 14 15 11 C 0.000000 12 H 2.630601 0.000000 13 H 4.569568 2.492273 0.000000 14 S 2.753988 4.520296 5.787751 0.000000 15 H 1.082122 2.415749 4.746259 3.413878 0.000000 16 H 1.082115 3.707709 5.565711 2.633909 1.794725 17 H 2.761096 4.966542 6.027865 2.633902 3.792002 18 O 3.333274 5.548277 7.061975 1.408866 3.899788 19 O 3.530777 4.494511 5.374581 1.405697 4.048490 16 17 18 19 16 H 0.000000 17 H 2.178721 0.000000 18 O 2.763112 2.763379 0.000000 19 O 3.762501 3.762568 2.644217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079340 0.6663624 0.6356780 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3633856152 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 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) = -0.648811230809E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9998 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=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.42D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048871 -0.000006039 0.000503890 2 6 -0.000264677 -0.000002479 -0.000130491 3 6 -0.000666756 -0.000040980 -0.000976383 4 6 -0.000666735 0.000040615 -0.000976418 5 6 -0.000264568 0.000002379 -0.000130493 6 6 0.000048938 0.000006147 0.000503901 7 1 -0.000208288 0.000018853 -0.000400083 8 1 0.000032218 0.000001517 0.000092492 9 1 -0.000015634 0.000000673 -0.000000222 10 6 -0.001753933 -0.000008619 -0.002899128 11 6 -0.001754125 0.000007680 -0.002899235 12 1 -0.000015615 -0.000000680 -0.000000220 13 1 0.000032230 -0.000001494 0.000092497 14 16 0.003876238 -0.000000674 0.005124386 15 1 -0.000208323 -0.000018981 -0.000400093 16 1 -0.000121599 -0.000043010 -0.000163846 17 1 -0.000121596 0.000042950 -0.000163885 18 8 0.000604318 0.000000572 0.000612600 19 8 0.001419036 0.000001571 0.002210729 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124386 RMS 0.001153866 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003855010 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.41968 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895912 -0.728502 0.445537 2 6 0 -1.860455 -1.415726 -0.073816 3 6 0 -0.711283 -0.744121 -0.703809 4 6 0 -0.711127 0.743749 -0.704088 5 6 0 -1.860114 1.415832 -0.074266 6 6 0 -2.895731 0.729023 0.445316 7 1 0 0.310671 -2.561358 -1.166242 8 1 0 -3.755159 -1.229135 0.890280 9 1 0 -1.838513 -2.505889 -0.062584 10 6 0 0.288864 -1.481060 -1.222341 11 6 0 0.289134 1.480285 -1.222975 12 1 0 -1.837899 2.505993 -0.063365 13 1 0 -3.754844 1.230005 0.889925 14 16 0 1.891939 -0.000038 0.496943 15 1 0 0.311171 2.560600 -1.167285 16 1 0 1.116836 1.085436 -1.797198 17 1 0 1.116704 -1.086598 -1.796629 18 8 0 3.113639 0.000056 -0.203469 19 8 0 1.399452 0.000470 1.812951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346913 0.000000 3 C 2.468571 1.472597 0.000000 4 C 2.874447 2.526169 1.487871 0.000000 5 C 2.437466 2.831558 2.526170 1.472597 0.000000 6 C 1.457525 2.437466 2.874449 2.468571 1.346913 7 H 4.029809 2.686942 2.135552 3.490185 4.660768 8 H 1.089374 2.134057 3.470092 3.962375 3.393729 9 H 2.129644 1.090441 2.187611 3.498953 3.921797 10 C 3.673004 2.437817 1.346197 2.493661 3.785256 11 C 4.219856 3.785258 2.493662 1.346198 2.437817 12 H 3.440978 3.921797 3.498954 2.187612 1.090442 13 H 2.184261 3.393729 3.962377 3.470092 2.134057 14 S 4.843224 4.050975 2.961795 2.961697 4.050787 15 H 4.868755 4.660773 3.490187 2.135554 2.686944 16 H 4.941901 4.253249 2.807989 2.157102 3.455415 17 H 4.610491 3.455414 2.157100 2.807985 4.253250 18 O 6.088243 5.173283 3.928634 3.928426 5.172942 19 O 4.566331 4.023990 3.368041 3.367862 4.023632 6 7 8 9 10 6 C 0.000000 7 H 4.868751 0.000000 8 H 2.184260 4.747112 0.000000 9 H 3.440977 2.416636 2.492304 0.000000 10 C 4.219857 1.081973 4.569546 2.630787 0.000000 11 C 3.673003 4.042098 5.306892 4.665080 2.961345 12 H 2.129644 5.613442 4.305404 5.011881 4.665076 13 H 1.089374 5.927113 2.459140 4.305403 5.306893 14 S 4.843137 3.439034 5.792677 4.528645 2.778347 15 H 4.029811 5.121958 5.927117 5.613449 4.042096 16 H 4.610488 3.787759 6.026286 4.963929 2.757336 17 H 4.941905 1.794991 5.565505 3.708720 1.082001 18 O 6.088090 3.917193 7.063114 5.551884 3.348307 19 O 4.566160 4.077254 5.378966 4.503763 3.555466 11 12 13 14 15 11 C 0.000000 12 H 2.630787 0.000000 13 H 4.569545 2.492305 0.000000 14 S 2.778212 4.528337 5.792547 0.000000 15 H 1.081974 2.416636 4.747113 3.438801 0.000000 16 H 1.082003 3.708723 5.565501 2.653700 1.794991 17 H 2.757325 4.963929 6.026292 2.653691 3.787744 18 O 3.347880 5.551313 7.062885 1.408236 3.916522 19 O 3.555208 4.503182 5.378709 1.405140 4.076816 16 17 18 19 16 H 0.000000 17 H 2.172034 0.000000 18 O 2.775832 2.776099 0.000000 19 O 3.780238 3.780308 2.646580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954461 0.6633283 0.6344876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0550070884 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 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) = -0.698104607187E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9998 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=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073573 -0.000006263 0.000507756 2 6 -0.000267822 -0.000005475 -0.000169557 3 6 -0.000678093 -0.000031983 -0.000983528 4 6 -0.000678056 0.000031598 -0.000983534 5 6 -0.000267703 0.000005358 -0.000169570 6 6 0.000073648 0.000006374 0.000507760 7 1 -0.000174125 0.000022223 -0.000345210 8 1 0.000035490 0.000001679 0.000093326 9 1 -0.000017557 0.000000276 -0.000007864 10 6 -0.001559407 0.000066597 -0.002601874 11 6 -0.001559511 -0.000067479 -0.002601838 12 1 -0.000017536 -0.000000286 -0.000007865 13 1 0.000035503 -0.000001655 0.000093330 14 16 0.003345416 -0.000000881 0.004561583 15 1 -0.000174147 -0.000022338 -0.000345204 16 1 -0.000115232 -0.000045616 -0.000159989 17 1 -0.000115234 0.000045556 -0.000160035 18 8 0.000569221 0.000000695 0.000676009 19 8 0.001491573 0.000001619 0.002096305 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561583 RMS 0.001041243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003483899 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.66393 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.895410 -0.728549 0.448521 2 6 0 -1.862063 -1.415788 -0.074897 3 6 0 -0.715307 -0.744202 -0.709550 4 6 0 -0.715151 0.743828 -0.709829 5 6 0 -1.861721 1.415893 -0.075347 6 6 0 -2.895229 0.729071 0.448300 7 1 0 0.299670 -2.561121 -1.188608 8 1 0 -3.752792 -1.229091 0.896923 9 1 0 -1.839839 -2.505926 -0.063376 10 6 0 0.280260 -1.480544 -1.236902 11 6 0 0.280529 1.479764 -1.237536 12 1 0 -1.839224 2.506029 -0.064157 13 1 0 -3.752476 1.229962 0.896568 14 16 0 1.898753 -0.000041 0.506446 15 1 0 0.300170 2.560355 -1.189651 16 1 0 1.109378 1.081808 -1.807778 17 1 0 1.109245 -1.082973 -1.807213 18 8 0 3.116118 0.000060 -0.200413 19 8 0 1.406152 0.000477 1.821922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346875 0.000000 3 C 2.468648 1.472705 0.000000 4 C 2.874578 2.526358 1.488030 0.000000 5 C 2.437537 2.831681 2.526359 1.472705 0.000000 6 C 1.457620 2.437537 2.874580 2.468648 1.346875 7 H 4.030763 2.687979 2.135619 3.490241 4.661288 8 H 1.089362 2.134045 3.470186 3.962490 3.393730 9 H 2.129633 1.090426 2.187644 3.499104 3.921899 10 C 3.673014 2.438031 1.345903 2.493287 3.785055 11 C 4.219719 3.785056 2.493288 1.345903 2.438031 12 H 3.441056 3.921899 3.499104 2.187644 1.090426 13 H 2.184279 3.393730 3.962491 3.470185 2.134045 14 S 4.849545 4.060300 2.977538 2.977442 4.060113 15 H 4.869521 4.661292 3.490242 2.135621 2.687981 16 H 4.940304 4.250920 2.805333 2.156068 3.455482 17 H 4.609904 3.455482 2.156066 2.805330 4.250921 18 O 6.090194 5.177129 3.936111 3.935901 5.176785 19 O 4.573964 4.035462 3.385777 3.385596 4.035099 6 7 8 9 10 6 C 0.000000 7 H 4.869518 0.000000 8 H 2.184279 4.748284 0.000000 9 H 3.441055 2.417994 2.492363 0.000000 10 C 4.219720 1.081829 4.569677 2.631234 0.000000 11 C 3.673013 4.041227 5.306740 4.664798 2.960309 12 H 2.129634 5.613847 4.305408 5.011956 4.664796 13 H 1.089362 5.927914 2.459053 4.305407 5.306741 14 S 4.849459 3.462572 5.796810 4.536654 2.801905 15 H 4.030765 5.121476 5.927917 5.613853 4.041225 16 H 4.609901 3.782846 6.024646 4.961114 2.752995 17 H 4.940309 1.795272 5.565349 3.709833 1.081912 18 O 6.090039 3.933008 7.063773 5.555201 3.362825 19 O 4.573791 4.104799 5.383509 4.513631 3.580149 11 12 13 14 15 11 C 0.000000 12 H 2.631235 0.000000 13 H 4.569676 2.492363 0.000000 14 S 2.801775 4.536348 5.796680 0.000000 15 H 1.081830 2.417995 4.748284 3.462346 0.000000 16 H 1.081913 3.709836 5.565345 2.673788 1.795272 17 H 2.752985 4.961115 6.024652 2.673777 3.782833 18 O 3.362397 5.554626 7.063542 1.407702 3.932336 19 O 3.579888 4.513043 5.383249 1.404683 4.104357 16 17 18 19 16 H 0.000000 17 H 2.164781 0.000000 18 O 2.789410 2.789679 0.000000 19 O 3.798957 3.799031 2.648362 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830879 0.6602684 0.6333051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7464678289 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 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) = -0.742891301803E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9998 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=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096169 -0.000006821 0.000505782 2 6 -0.000269821 -0.000006309 -0.000204499 3 6 -0.000675496 -0.000025139 -0.000976626 4 6 -0.000675444 0.000024741 -0.000976609 5 6 -0.000269692 0.000006177 -0.000204519 6 6 0.000096245 0.000006931 0.000505779 7 1 -0.000146687 0.000022648 -0.000297275 8 1 0.000038381 0.000001841 0.000092957 9 1 -0.000019583 0.000000034 -0.000015036 10 6 -0.001389250 0.000106513 -0.002328790 11 6 -0.001389267 -0.000107337 -0.002328634 12 1 -0.000019562 -0.000000046 -0.000015039 13 1 0.000038393 -0.000001817 0.000092957 14 16 0.002875517 -0.000001071 0.004054910 15 1 -0.000146698 -0.000022750 -0.000297258 16 1 -0.000107916 -0.000044605 -0.000153116 17 1 -0.000107923 0.000044547 -0.000153166 18 8 0.000535613 0.000000801 0.000717018 19 8 0.001537022 0.000001661 0.001981163 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054910 RMS 0.000940561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003157495 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.90819 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894737 -0.728591 0.451773 2 6 0 -1.863818 -1.415865 -0.076300 3 6 0 -0.719660 -0.744262 -0.715779 4 6 0 -0.719503 0.743885 -0.716057 5 6 0 -1.863475 1.415970 -0.076750 6 6 0 -2.894555 0.729114 0.451553 7 1 0 0.289423 -2.560569 -1.209785 8 1 0 -3.750052 -1.229045 0.904179 9 1 0 -1.841440 -2.505983 -0.064767 10 6 0 0.271829 -1.479814 -1.251213 11 6 0 0.272098 1.479029 -1.251845 12 1 0 -1.840823 2.506086 -0.065548 13 1 0 -3.749736 1.229918 0.903824 14 16 0 1.905183 -0.000043 0.515725 15 1 0 0.289923 2.559796 -1.210827 16 1 0 1.101676 1.078088 -1.818791 17 1 0 1.101542 -1.079258 -1.818230 18 8 0 3.118671 0.000064 -0.196902 19 8 0 1.413670 0.000485 1.831223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346848 0.000000 3 C 2.468681 1.472780 0.000000 4 C 2.874658 2.526513 1.488147 0.000000 5 C 2.437618 2.831835 2.526514 1.472781 0.000000 6 C 1.457705 2.437618 2.874659 2.468680 1.346848 7 H 4.031848 2.689160 2.135711 3.490146 4.661717 8 H 1.089353 2.134038 3.470239 3.962556 3.393744 9 H 2.129641 1.090409 2.187663 3.499224 3.922033 10 C 3.673096 2.438339 1.345651 2.492783 3.784765 11 C 4.219567 3.784766 2.492784 1.345651 2.438339 12 H 3.441147 3.922033 3.499224 2.187664 1.090409 13 H 2.184292 3.393744 3.962557 3.470238 2.134038 14 S 4.855317 4.069449 2.993370 2.993275 4.069264 15 H 4.870297 4.661720 3.490148 2.135713 2.689162 16 H 4.938711 4.248557 2.802652 2.155089 3.455574 17 H 4.609352 3.455573 2.155086 2.802649 4.248558 18 O 6.092027 5.181178 3.944115 3.943904 5.180831 19 O 4.582227 4.048039 3.404844 3.404660 4.047671 6 7 8 9 10 6 C 0.000000 7 H 4.870295 0.000000 8 H 2.184292 4.749649 0.000000 9 H 3.441147 2.419633 2.492435 0.000000 10 C 4.219568 1.081692 4.569915 2.631840 0.000000 11 C 3.673095 4.039854 5.306581 4.664388 2.958843 12 H 2.129642 5.614109 4.305430 5.012070 4.664386 13 H 1.089353 5.928739 2.458964 4.305430 5.306582 14 S 4.855231 3.484876 5.800261 4.544655 2.824825 15 H 4.031849 5.120366 5.928741 5.614115 4.039853 16 H 4.609350 3.777627 6.023014 4.958235 2.748391 17 H 4.938715 1.795557 5.565242 3.710973 1.081840 18 O 6.091871 3.948091 7.064167 5.558816 3.377295 19 O 4.582051 4.131666 5.388431 4.524699 3.605066 11 12 13 14 15 11 C 0.000000 12 H 2.631840 0.000000 13 H 4.569914 2.492435 0.000000 14 S 2.824699 4.544351 5.800132 0.000000 15 H 1.081692 2.419634 4.749649 3.484656 0.000000 16 H 1.081841 3.710976 5.565239 2.694060 1.795556 17 H 2.748382 4.958235 6.023020 2.694047 3.777616 18 O 3.376865 5.558236 7.063933 1.407264 3.947416 19 O 3.604800 4.524103 5.388166 1.404322 4.131216 16 17 18 19 16 H 0.000000 17 H 2.157346 0.000000 18 O 2.803735 2.804006 0.000000 19 O 3.818530 3.818609 2.649589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708431 0.6571961 0.6321258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4376437593 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 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) = -0.783657718762E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9998 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=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115507 -0.000007601 0.000497426 2 6 -0.000270071 -0.000005344 -0.000233151 3 6 -0.000661757 -0.000019908 -0.000957303 4 6 -0.000661690 0.000019503 -0.000957259 5 6 -0.000269938 0.000005202 -0.000233177 6 6 0.000115583 0.000007706 0.000497413 7 1 -0.000125007 0.000021197 -0.000256029 8 1 0.000040732 0.000001991 0.000091324 9 1 -0.000021465 -0.000000040 -0.000021266 10 6 -0.001241880 0.000120984 -0.002082018 11 6 -0.001241815 -0.000121751 -0.002081769 12 1 -0.000021445 0.000000027 -0.000021271 13 1 0.000040744 -0.000001966 0.000091323 14 16 0.002467974 -0.000001244 0.003607054 15 1 -0.000125005 -0.000021287 -0.000256001 16 1 -0.000100217 -0.000041126 -0.000144499 17 1 -0.000100230 0.000041069 -0.000144553 18 8 0.000502471 0.000000893 0.000737185 19 8 0.001557508 0.000001696 0.001866574 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607054 RMS 0.000851478 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002901877 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.15246 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893892 -0.728629 0.455264 2 6 0 -1.865716 -1.415950 -0.078025 3 6 0 -0.724288 -0.744306 -0.722440 4 6 0 -0.724130 0.743927 -0.722718 5 6 0 -1.865372 1.416053 -0.078475 6 6 0 -2.893709 0.729152 0.455043 7 1 0 0.279776 -2.559838 -1.229806 8 1 0 -3.746951 -1.229000 0.911983 9 1 0 -1.843326 -2.506055 -0.066770 10 6 0 0.263550 -1.478978 -1.265238 11 6 0 0.263820 1.478187 -1.265868 12 1 0 -1.842708 2.506156 -0.067551 13 1 0 -3.746633 1.229876 0.911628 14 16 0 1.911237 -0.000047 0.524780 15 1 0 0.280276 2.559058 -1.230845 16 1 0 1.093811 1.074443 -1.830101 17 1 0 1.093676 -1.075618 -1.829545 18 8 0 3.121283 0.000069 -0.192993 19 8 0 1.421956 0.000494 1.840820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.468687 1.472832 0.000000 4 C 2.874705 2.526641 1.488233 0.000000 5 C 2.437702 2.832003 2.526642 1.472833 0.000000 6 C 1.457781 2.437702 2.874706 2.468686 1.346830 7 H 4.032983 2.690393 2.135818 3.489961 4.662074 8 H 1.089345 2.134036 3.470268 3.962592 3.393767 9 H 2.129659 1.090393 2.187672 3.499321 3.922187 10 C 3.673226 2.438692 1.345435 2.492217 3.784431 11 C 4.219417 3.784432 2.492218 1.345435 2.438692 12 H 3.441244 3.922187 3.499321 2.187673 1.090393 13 H 2.184303 3.393767 3.962593 3.470267 2.134036 14 S 4.860548 4.078422 3.009230 3.009137 4.078239 15 H 4.871057 4.662077 3.489963 2.135820 2.690395 16 H 4.937179 4.246249 2.800044 2.154170 3.455670 17 H 4.608845 3.455669 2.154168 2.800040 4.246249 18 O 6.093732 5.185411 3.952571 3.952358 5.185061 19 O 4.591070 4.061658 3.425111 3.424924 4.061284 6 7 8 9 10 6 C 0.000000 7 H 4.871055 0.000000 8 H 2.184302 4.751096 0.000000 9 H 3.441243 2.421385 2.492511 0.000000 10 C 4.219418 1.081563 4.570218 2.632516 0.000000 11 C 3.673224 4.038218 5.306428 4.663913 2.957165 12 H 2.129660 5.614274 4.305464 5.012211 4.663911 13 H 1.089345 5.929556 2.458877 4.305464 5.306430 14 S 4.860463 3.506104 5.803046 4.552664 2.847152 15 H 4.032984 5.118896 5.929558 5.614279 4.038217 16 H 4.608842 3.772401 6.021449 4.955409 2.743786 17 H 4.937183 1.795837 5.565174 3.712076 1.081781 18 O 6.093574 3.962609 7.064291 5.562727 3.391744 19 O 4.590891 4.157958 5.393699 4.536932 3.630198 11 12 13 14 15 11 C 0.000000 12 H 2.632516 0.000000 13 H 4.570216 2.492511 0.000000 14 S 2.847030 4.552363 5.802918 0.000000 15 H 1.081563 2.421387 4.751096 3.505891 0.000000 16 H 1.081783 3.712079 5.565172 2.714439 1.795837 17 H 2.743777 4.955409 6.021455 2.714426 3.772390 18 O 3.391311 5.562141 7.064055 1.406915 3.961929 19 O 3.629926 4.536326 5.393430 1.404050 4.157500 16 17 18 19 16 H 0.000000 17 H 2.150061 0.000000 18 O 2.818696 2.818971 0.000000 19 O 3.838842 3.838927 2.650303 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587027 0.6541224 0.6309454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1285513367 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000337 0.000000 -0.000556 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 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) = -0.820851903228E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9998 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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.07D-08 Max=4.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130756 -0.000008515 0.000482626 2 6 -0.000268142 -0.000003169 -0.000254055 3 6 -0.000639811 -0.000015891 -0.000927653 4 6 -0.000639730 0.000015486 -0.000927585 5 6 -0.000268004 0.000003018 -0.000254080 6 6 0.000130830 0.000008614 0.000482599 7 1 -0.000107969 0.000018744 -0.000220963 8 1 0.000042419 0.000002121 0.000088475 9 1 -0.000022997 0.000000041 -0.000026205 10 6 -0.001114958 0.000119123 -0.001862133 11 6 -0.001114818 -0.000119838 -0.001861811 12 1 -0.000022977 -0.000000055 -0.000026211 13 1 0.000042430 -0.000002098 0.000088471 14 16 0.002121214 -0.000001401 0.003217395 15 1 -0.000107957 -0.000018824 -0.000220925 16 1 -0.000092589 -0.000036288 -0.000135156 17 1 -0.000092607 0.000036232 -0.000135212 18 8 0.000469027 0.000000971 0.000738724 19 8 0.001555883 0.000001726 0.001753699 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217395 RMS 0.000773171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002746396 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.39673 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.892885 -0.728662 0.458951 2 6 0 -1.867745 -1.416035 -0.080052 3 6 0 -0.729138 -0.744340 -0.729468 4 6 0 -0.728980 0.743957 -0.729746 5 6 0 -1.867400 1.416137 -0.080503 6 6 0 -2.892702 0.729186 0.458730 7 1 0 0.270591 -2.559032 -1.248737 8 1 0 -3.743516 -1.228959 0.920245 9 1 0 -1.845492 -2.506133 -0.069354 10 6 0 0.255401 -1.478118 -1.278962 11 6 0 0.255673 1.477322 -1.279589 12 1 0 -1.844872 2.506234 -0.070136 13 1 0 -3.743197 1.229837 0.919889 14 16 0 1.916940 -0.000051 0.533622 15 1 0 0.271093 2.558244 -1.249772 16 1 0 1.085840 1.070993 -1.841610 17 1 0 1.085703 -1.072173 -1.841059 18 8 0 3.123932 0.000075 -0.188753 19 8 0 1.430943 0.000504 1.850674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346818 0.000000 3 C 2.468681 1.472868 0.000000 4 C 2.874734 2.526747 1.488297 0.000000 5 C 2.437785 2.832172 2.526748 1.472869 0.000000 6 C 1.457849 2.437785 2.874735 2.468681 1.346818 7 H 4.034108 2.691607 2.135932 3.489732 4.662375 8 H 1.089339 2.134035 3.470285 3.962612 3.393794 9 H 2.129681 1.090378 2.187673 3.499401 3.922348 10 C 3.673382 2.439055 1.345248 2.491638 3.784085 11 C 4.219278 3.784086 2.491639 1.345248 2.439055 12 H 3.441339 3.922347 3.499401 2.187674 1.090379 13 H 2.184310 3.393794 3.962613 3.470285 2.134035 14 S 4.865272 4.087229 3.025077 3.024986 4.087049 15 H 4.871781 4.662378 3.489733 2.135933 2.691608 16 H 4.935747 4.244062 2.797577 2.153315 3.455756 17 H 4.608385 3.455755 2.153313 2.797574 4.244062 18 O 6.095299 5.189800 3.961398 3.961182 5.189446 19 O 4.600442 4.076227 3.446429 3.446238 4.075847 6 7 8 9 10 6 C 0.000000 7 H 4.871780 0.000000 8 H 2.184310 4.752539 0.000000 9 H 3.441339 2.423128 2.492584 0.000000 10 C 4.219280 1.081443 4.570550 2.633196 0.000000 11 C 3.673380 4.036499 5.306292 4.663419 2.955440 12 H 2.129682 5.614374 4.305504 5.012367 4.663418 13 H 1.089339 5.930342 2.458795 4.305503 5.306294 14 S 4.865188 3.526421 5.805209 4.560693 2.868946 15 H 4.034109 5.117276 5.930342 5.614378 4.036498 16 H 4.608383 3.767388 6.019991 4.952720 2.739374 17 H 4.935750 1.796108 5.565135 3.713097 1.081732 18 O 6.095139 3.976700 7.064151 5.566912 3.406182 19 O 4.600260 4.183777 5.399287 4.550249 3.655522 11 12 13 14 15 11 C 0.000000 12 H 2.633197 0.000000 13 H 4.570548 2.492584 0.000000 14 S 2.868828 4.560396 5.805082 0.000000 15 H 1.081443 2.423129 4.752538 3.526213 0.000000 16 H 1.081734 3.713100 5.565133 2.734884 1.796107 17 H 2.739365 4.952719 6.019996 2.734869 3.767378 18 O 3.405745 5.566320 7.063913 1.406647 3.976013 19 O 3.655243 4.549632 5.399013 1.403859 4.183306 16 17 18 19 16 H 0.000000 17 H 2.143166 0.000000 18 O 2.834188 2.834468 0.000000 19 O 3.859793 3.859886 2.650561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466651 0.6510558 0.6297605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8193334207 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 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) = -0.854874869748E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141439 -0.000009457 0.000461847 2 6 -0.000263799 -0.000000394 -0.000266677 3 6 -0.000612313 -0.000012811 -0.000889929 4 6 -0.000612220 0.000012411 -0.000889842 5 6 -0.000263659 0.000000239 -0.000266701 6 6 0.000141510 0.000009547 0.000461813 7 1 -0.000094526 0.000015934 -0.000191433 8 1 0.000043366 0.000002230 0.000084547 9 1 -0.000024037 0.000000242 -0.000029674 10 6 -0.001005901 0.000108305 -0.001668446 11 6 -0.001005694 -0.000108971 -0.001668060 12 1 -0.000024017 -0.000000257 -0.000029679 13 1 0.000043376 -0.000002207 0.000084541 14 16 0.001831391 -0.000001543 0.002882819 15 1 -0.000094504 -0.000016004 -0.000191387 16 1 -0.000085361 -0.000031003 -0.000125807 17 1 -0.000085384 0.000030949 -0.000125864 18 8 0.000434887 0.000001038 0.000724267 19 8 0.001535443 0.000001753 0.001643664 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882819 RMS 0.000704538 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002712991 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.64102 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.891735 -0.728692 0.462783 2 6 0 -1.869887 -1.416115 -0.082348 3 6 0 -0.734164 -0.744365 -0.736796 4 6 0 -0.734005 0.743979 -0.737073 5 6 0 -1.869541 1.416216 -0.082799 6 6 0 -2.891551 0.729216 0.462561 7 1 0 0.261754 -2.558221 -1.266671 8 1 0 -3.739789 -1.228921 0.928857 9 1 0 -1.847913 -2.506215 -0.072454 10 6 0 0.247361 -1.477290 -1.292389 11 6 0 0.247635 1.476488 -1.293013 12 1 0 -1.847291 2.506313 -0.073237 13 1 0 -3.739470 1.229801 0.928501 14 16 0 1.922332 -0.000056 0.542276 15 1 0 0.262259 2.557426 -1.267702 16 1 0 1.077797 1.067812 -1.853254 17 1 0 1.077657 -1.068997 -1.852709 18 8 0 3.126594 0.000081 -0.184260 19 8 0 1.440557 0.000516 1.860749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346808 0.000000 3 C 2.468673 1.472894 0.000000 4 C 2.874754 2.526836 1.488345 0.000000 5 C 2.437862 2.832332 2.526837 1.472895 0.000000 6 C 1.457908 2.437862 2.874756 2.468673 1.346808 7 H 4.035180 2.692754 2.136046 3.489489 4.662631 8 H 1.089334 2.134036 3.470299 3.962624 3.393821 9 H 2.129702 1.090366 2.187670 3.499467 3.922504 10 C 3.673548 2.439403 1.345085 2.491083 3.783750 11 C 4.219156 3.783750 2.491083 1.345086 2.439403 12 H 3.441430 3.922504 3.499467 2.187671 1.090366 13 H 2.184317 3.393822 3.962626 3.470299 2.134036 14 S 4.869545 4.095889 3.040887 3.040798 4.095711 15 H 4.872456 4.662633 3.489491 2.136048 2.692755 16 H 4.934434 4.242033 2.795294 2.152523 3.455821 17 H 4.607970 3.455820 2.152520 2.795290 4.242033 18 O 6.096726 5.194307 3.970510 3.970292 5.193949 19 O 4.610293 4.091639 3.468645 3.468449 4.091251 6 7 8 9 10 6 C 0.000000 7 H 4.872455 0.000000 8 H 2.184317 4.753917 0.000000 9 H 3.441429 2.424779 2.492649 0.000000 10 C 4.219158 1.081333 4.570885 2.633838 0.000000 11 C 3.673547 4.034820 5.306175 4.662940 2.953778 12 H 2.129702 5.614433 4.305544 5.012528 4.662938 13 H 1.089334 5.931077 2.458722 4.305544 5.306177 14 S 4.869463 3.545985 5.806821 4.568749 2.890284 15 H 4.035181 5.115647 5.931078 5.614437 4.034819 16 H 4.607968 3.762727 6.018659 4.950222 2.735276 17 H 4.934436 1.796365 5.565112 3.714009 1.081690 18 O 6.096564 3.990468 7.063759 5.571332 3.420608 19 O 4.610108 4.209212 5.405175 4.564537 3.681020 11 12 13 14 15 11 C 0.000000 12 H 2.633839 0.000000 13 H 4.570884 2.492649 0.000000 14 S 2.890170 4.568457 5.806696 0.000000 15 H 1.081333 2.424781 4.753917 3.545783 0.000000 16 H 1.081691 3.714012 5.565110 2.755385 1.796364 17 H 2.735268 4.950220 6.018663 2.755370 3.762718 18 O 3.420164 5.570732 7.063517 1.406450 3.989771 19 O 3.680730 4.563909 5.404896 1.403738 4.208727 16 17 18 19 16 H 0.000000 17 H 2.136809 0.000000 18 O 2.850115 2.850402 0.000000 19 O 3.881305 3.881408 2.650431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347334 0.6480016 0.6285681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5102080681 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 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) = -0.886078135716E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147474 -0.000010339 0.000436007 2 6 -0.000257044 0.000002479 -0.000271355 3 6 -0.000581422 -0.000010477 -0.000846362 4 6 -0.000581317 0.000010082 -0.000846256 5 6 -0.000256902 -0.000002634 -0.000271375 6 6 0.000147543 0.000010420 0.000435968 7 1 -0.000083803 0.000013188 -0.000166744 8 1 0.000043554 0.000002313 0.000079745 9 1 -0.000024526 0.000000512 -0.000031673 10 6 -0.000912216 0.000093795 -0.001499306 11 6 -0.000911948 -0.000094418 -0.001498869 12 1 -0.000024506 -0.000000528 -0.000031679 13 1 0.000043562 -0.000002292 0.000079737 14 16 0.001593116 -0.000001672 0.002598473 15 1 -0.000083773 -0.000013250 -0.000166692 16 1 -0.000078741 -0.000025894 -0.000116908 17 1 -0.000078769 0.000025843 -0.000116966 18 8 0.000399987 0.000001095 0.000696724 19 8 0.001499731 0.000001776 0.001537530 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598473 RMS 0.000644375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002804571 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 4.88531 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.890467 -0.728717 0.466704 2 6 0 -1.872124 -1.416189 -0.084867 3 6 0 -0.739326 -0.744385 -0.744355 4 6 0 -0.739166 0.743996 -0.744631 5 6 0 -1.871777 1.416288 -0.085318 6 6 0 -2.890282 0.729243 0.466483 7 1 0 0.253173 -2.557449 -1.283720 8 1 0 -3.735824 -1.228887 0.937705 9 1 0 -1.850552 -2.506294 -0.075979 10 6 0 0.239406 -1.476525 -1.305539 11 6 0 0.239681 1.475718 -1.306158 12 1 0 -1.849927 2.506391 -0.076762 13 1 0 -3.735504 1.229769 0.937348 14 16 0 1.927464 -0.000062 0.550779 15 1 0 0.253682 2.556647 -1.284745 16 1 0 1.069694 1.064930 -1.865000 17 1 0 1.069551 -1.066120 -1.864462 18 8 0 3.129241 0.000089 -0.179597 19 8 0 1.450718 0.000528 1.871011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346800 0.000000 3 C 2.468667 1.472914 0.000000 4 C 2.874772 2.526911 1.488381 0.000000 5 C 2.437931 2.832477 2.526912 1.472915 0.000000 6 C 1.457960 2.437931 2.874773 2.468666 1.346800 7 H 4.036176 2.693810 2.136158 3.489253 4.662850 8 H 1.089330 2.134037 3.470313 3.962635 3.393847 9 H 2.129720 1.090354 2.187663 3.499522 3.922651 10 C 3.673712 2.439721 1.344943 2.490569 3.783438 11 C 4.219053 3.783438 2.490570 1.344943 2.439721 12 H 3.441511 3.922651 3.499522 2.187664 1.090355 13 H 2.184322 3.393848 3.962637 3.470312 2.134037 14 S 4.873445 4.104429 3.056659 3.056572 4.104254 15 H 4.873075 4.662852 3.489255 2.136159 2.693811 16 H 4.933244 4.240179 2.793210 2.151790 3.455861 17 H 4.607594 3.455859 2.151788 2.793206 4.240179 18 O 6.098012 5.198891 3.979825 3.979603 5.198528 19 O 4.620580 4.107776 3.491608 3.491407 4.107380 6 7 8 9 10 6 C 0.000000 7 H 4.873075 0.000000 8 H 2.184322 4.755198 0.000000 9 H 3.441511 2.426296 2.492705 0.000000 10 C 4.219054 1.081231 4.571206 2.634419 0.000000 11 C 3.673711 4.033252 5.306077 4.662492 2.952243 12 H 2.129720 5.614468 4.305583 5.012684 4.662491 13 H 1.089330 5.931754 2.458656 4.305583 5.306079 14 S 4.873364 3.564950 5.807974 4.576836 2.911254 15 H 4.036176 5.114096 5.931754 5.614471 4.033252 16 H 4.607593 3.758487 6.017455 4.947936 2.731551 17 H 4.933246 1.796607 5.565094 3.714805 1.081652 18 O 6.097847 4.003980 7.063134 5.575933 3.435009 19 O 4.620390 4.234346 5.411352 4.579662 3.706674 11 12 13 14 15 11 C 0.000000 12 H 2.634419 0.000000 13 H 4.571204 2.492705 0.000000 14 S 2.911143 4.576549 5.807851 0.000000 15 H 1.081232 2.426297 4.755197 3.564753 0.000000 16 H 1.081653 3.714808 5.565093 2.775962 1.796606 17 H 2.731543 4.947935 6.017458 2.775948 3.758478 18 O 3.434556 5.575324 7.062889 1.406313 4.003272 19 O 3.706373 4.579020 5.411068 1.403674 4.233844 16 17 18 19 16 H 0.000000 17 H 2.131050 0.000000 18 O 2.866392 2.866687 0.000000 19 O 3.903320 3.903433 2.649987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229131 0.6449620 0.6273652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2014051911 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 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) = -0.914766289105E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149110 -0.000011064 0.000406331 2 6 -0.000248070 0.000005104 -0.000269116 3 6 -0.000548815 -0.000008734 -0.000799015 4 6 -0.000548700 0.000008350 -0.000798895 5 6 -0.000247927 -0.000005259 -0.000269129 6 6 0.000149177 0.000011135 0.000406290 7 1 -0.000075130 0.000010736 -0.000146201 8 1 0.000043018 0.000002367 0.000074312 9 1 -0.000024472 0.000000802 -0.000032349 10 6 -0.000831642 0.000078857 -0.001352450 11 6 -0.000831322 -0.000079441 -0.001351966 12 1 -0.000024451 -0.000000817 -0.000032354 13 1 0.000043025 -0.000002347 0.000074304 14 16 0.001400056 -0.000001790 0.002358487 15 1 -0.000075093 -0.000010793 -0.000146144 16 1 -0.000072826 -0.000021314 -0.000108703 17 1 -0.000072859 0.000021265 -0.000108764 18 8 0.000364584 0.000001147 0.000659096 19 8 0.001452338 0.000001796 0.001436266 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358487 RMS 0.000591514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002996469 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.12961 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.889109 -0.728740 0.470660 2 6 0 -1.874435 -1.416254 -0.087560 3 6 0 -0.744590 -0.744401 -0.752082 4 6 0 -0.744429 0.744008 -0.752357 5 6 0 -1.874086 1.416352 -0.088012 6 6 0 -2.888924 0.729266 0.470437 7 1 0 0.244774 -2.556738 -1.300003 8 1 0 -3.731679 -1.228856 0.946675 9 1 0 -1.853363 -2.506368 -0.079825 10 6 0 0.231511 -1.475838 -1.318439 11 6 0 0.231790 1.475025 -1.319053 12 1 0 -1.852737 2.506463 -0.080609 13 1 0 -3.731358 1.229742 0.946316 14 16 0 1.932393 -0.000069 0.559174 15 1 0 0.245287 2.555930 -1.301021 16 1 0 1.061529 1.062347 -1.876841 17 1 0 1.061382 -1.063542 -1.876311 18 8 0 3.131844 0.000098 -0.174844 19 8 0 1.461349 0.000541 1.881431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346792 0.000000 3 C 2.468664 1.472931 0.000000 4 C 2.874788 2.526974 1.488408 0.000000 5 C 2.437992 2.832606 2.526975 1.472931 0.000000 6 C 1.458006 2.437992 2.874789 2.468664 1.346792 7 H 4.037083 2.694766 2.136264 3.489035 4.663039 8 H 1.089326 2.134038 3.470328 3.962646 3.393870 9 H 2.129733 1.090345 2.187655 3.499568 3.922783 10 C 3.673867 2.440004 1.344818 2.490105 3.783154 11 C 4.218965 3.783154 2.490106 1.344818 2.440004 12 H 3.441584 3.922783 3.499568 2.187656 1.090345 13 H 2.184327 3.393871 3.962648 3.470327 2.134038 14 S 4.877056 4.112880 3.072403 3.072318 4.112710 15 H 4.873638 4.663041 3.489036 2.136266 2.694767 16 H 4.932169 4.238499 2.791323 2.151113 3.455874 17 H 4.607249 3.455872 2.151111 2.791319 4.238497 18 O 6.099160 5.203508 3.989264 3.989037 5.203138 19 O 4.631265 4.124523 3.515181 3.514973 4.124118 6 7 8 9 10 6 C 0.000000 7 H 4.873637 0.000000 8 H 2.184326 4.756365 0.000000 9 H 3.441584 2.427663 2.492751 0.000000 10 C 4.218966 1.081139 4.571501 2.634930 0.000000 11 C 3.673866 4.031829 5.305996 4.662086 2.950863 12 H 2.129734 5.614488 4.305618 5.012831 4.662084 13 H 1.089327 5.932369 2.458598 4.305618 5.305997 14 S 4.876977 3.583456 5.808769 4.584954 2.931949 15 H 4.037083 5.112668 5.932369 5.614491 4.031829 16 H 4.607248 3.754678 6.016369 4.945866 2.728209 17 H 4.932170 1.796835 5.565071 3.715488 1.081617 18 O 6.098993 4.017284 7.062300 5.580654 3.449367 19 O 4.631071 4.259256 5.417816 4.595480 3.732475 11 12 13 14 15 11 C 0.000000 12 H 2.634931 0.000000 13 H 4.571499 2.492751 0.000000 14 S 2.931841 4.584674 5.808648 0.000000 15 H 1.081139 2.427664 4.756364 3.583264 0.000000 16 H 1.081618 3.715490 5.565070 2.796659 1.796834 17 H 2.728201 4.945864 6.016372 2.796645 3.754670 18 O 3.448904 5.580035 7.062051 1.406223 4.016561 19 O 3.732160 4.594824 5.417525 1.403655 4.258734 16 17 18 19 16 H 0.000000 17 H 2.125889 0.000000 18 O 2.882945 2.883251 0.000000 19 O 3.925799 3.925923 2.649305 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112095 0.6419370 0.6261493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8931173847 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 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) = -0.941203113274E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146862 -0.000011561 0.000374177 2 6 -0.000237251 0.000007292 -0.000261383 3 6 -0.000515736 -0.000007467 -0.000749754 4 6 -0.000515611 0.000007093 -0.000749616 5 6 -0.000237106 -0.000007444 -0.000261388 6 6 0.000146926 0.000011623 0.000374135 7 1 -0.000068013 0.000008670 -0.000129139 8 1 0.000041842 0.000002390 0.000068504 9 1 -0.000023935 0.000001067 -0.000031937 10 6 -0.000762207 0.000065207 -0.001225300 11 6 -0.000761841 -0.000065755 -0.001224777 12 1 -0.000023915 -0.000001081 -0.000031942 13 1 0.000041848 -0.000002371 0.000068495 14 16 0.001245470 -0.000001900 0.002156574 15 1 -0.000067970 -0.000008721 -0.000129076 16 1 -0.000067633 -0.000017400 -0.000101287 17 1 -0.000067668 0.000017352 -0.000101349 18 8 0.000329159 0.000001191 0.000614378 19 8 0.001396780 0.000001816 0.001340686 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156574 RMS 0.000544919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003247646 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.37391 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.887692 -0.728759 0.474595 2 6 0 -1.876798 -1.416310 -0.090379 3 6 0 -0.749928 -0.744413 -0.759919 4 6 0 -0.749765 0.744016 -0.760192 5 6 0 -1.876448 1.416407 -0.090831 6 6 0 -2.887506 0.729286 0.474373 7 1 0 0.236498 -2.556097 -1.315638 8 1 0 -3.727414 -1.228830 0.955658 9 1 0 -1.856300 -2.506435 -0.083889 10 6 0 0.223654 -1.475231 -1.331126 11 6 0 0.223937 1.474412 -1.331734 12 1 0 -1.855671 2.506528 -0.084673 13 1 0 -3.727091 1.229718 0.955298 14 16 0 1.937177 -0.000077 0.567504 15 1 0 0.237017 2.555282 -1.316648 16 1 0 1.053288 1.060045 -1.888785 17 1 0 1.053136 -1.061246 -1.888263 18 8 0 3.134376 0.000108 -0.170079 19 8 0 1.472382 0.000556 1.891985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468665 1.472945 0.000000 4 C 2.874804 2.527027 1.488430 0.000000 5 C 2.438044 2.832717 2.527028 1.472945 0.000000 6 C 1.458045 2.438044 2.874806 2.468665 1.346784 7 H 4.037903 2.695625 2.136365 3.488837 4.663205 8 H 1.089323 2.134038 3.470344 3.962658 3.393890 9 H 2.129743 1.090337 2.187647 3.499606 3.922899 10 C 3.674007 2.440251 1.344706 2.489692 3.782899 11 C 4.218889 3.782899 2.489693 1.344706 2.440251 12 H 3.441647 3.922900 3.499606 2.187647 1.090337 13 H 2.184330 3.393890 3.962659 3.470344 2.134038 14 S 4.880469 4.121279 3.088142 3.088060 4.121112 15 H 4.874144 4.663206 3.488838 2.136367 2.695626 16 H 4.931197 4.236980 2.789622 2.150487 3.455862 17 H 4.606926 3.455861 2.150484 2.789618 4.236978 18 O 6.100177 5.208115 3.998755 3.998523 5.207738 19 O 4.642321 4.141773 3.539242 3.539027 4.141359 6 7 8 9 10 6 C 0.000000 7 H 4.874144 0.000000 8 H 2.184330 4.757417 0.000000 9 H 3.441647 2.428884 2.492789 0.000000 10 C 4.218891 1.081054 4.571765 2.635374 0.000000 11 C 3.674005 4.030561 5.305926 4.661722 2.949643 12 H 2.129743 5.614501 4.305649 5.012963 4.661721 13 H 1.089323 5.932924 2.458548 4.305648 5.305928 14 S 4.880391 3.601635 5.809311 4.593105 2.952463 15 H 4.037903 5.111379 5.932924 5.614503 4.030561 16 H 4.606927 3.751283 6.015389 4.943999 2.725233 17 H 4.931198 1.797047 5.565036 3.716067 1.081584 18 O 6.100007 4.030408 7.061284 5.585431 3.463662 19 O 4.642122 4.284009 5.424572 4.611855 3.758419 11 12 13 14 15 11 C 0.000000 12 H 2.635374 0.000000 13 H 4.571763 2.492790 0.000000 14 S 2.952358 4.592832 5.809193 0.000000 15 H 1.081054 2.428884 4.757416 3.601449 0.000000 16 H 1.081586 3.716070 5.565036 2.817530 1.797046 17 H 2.725225 4.943997 6.015391 2.817517 3.751275 18 O 3.463188 5.584801 7.061030 1.406169 4.029668 19 O 3.758089 4.611183 5.424274 1.403668 4.283465 16 17 18 19 16 H 0.000000 17 H 2.121291 0.000000 18 O 2.899715 2.900033 0.000000 19 O 3.948719 3.948857 2.648458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996274 0.6389244 0.6249177 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5854781882 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 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) = -0.965619326143E-02 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9997 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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141428 -0.000011802 0.000340897 2 6 -0.000225093 0.000008972 -0.000249737 3 6 -0.000483107 -0.000006576 -0.000700195 4 6 -0.000482972 0.000006216 -0.000700040 5 6 -0.000224941 -0.000009121 -0.000249733 6 6 0.000141491 0.000011852 0.000340857 7 1 -0.000062096 0.000006989 -0.000114944 8 1 0.000040142 0.000002380 0.000062559 9 1 -0.000023009 0.000001278 -0.000030708 10 6 -0.000702207 0.000053526 -0.001115230 11 6 -0.000701807 -0.000054038 -0.001114682 12 1 -0.000022994 -0.000001291 -0.000030712 13 1 0.000040144 -0.000002365 0.000062547 14 16 0.001122688 -0.000002005 0.001986538 15 1 -0.000062051 -0.000007036 -0.000114882 16 1 -0.000063117 -0.000014152 -0.000094653 17 1 -0.000063156 0.000014105 -0.000094716 18 8 0.000294308 0.000001226 0.000565432 19 8 0.001336350 0.000001842 0.001251403 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986538 RMS 0.000503724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003516494 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.61822 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.886247 -0.728776 0.478464 2 6 0 -1.879197 -1.416358 -0.093279 3 6 0 -0.755317 -0.744423 -0.767816 4 6 0 -0.755152 0.744023 -0.768088 5 6 0 -1.878845 1.416453 -0.093730 6 6 0 -2.886061 0.729304 0.478241 7 1 0 0.228299 -2.555525 -1.330733 8 1 0 -3.723086 -1.228806 0.964558 9 1 0 -1.859316 -2.506494 -0.088073 10 6 0 0.215815 -1.474699 -1.343634 11 6 0 0.216102 1.473874 -1.344236 12 1 0 -1.858684 2.506585 -0.088858 13 1 0 -3.722763 1.229697 0.964196 14 16 0 1.941871 -0.000086 0.575811 15 1 0 0.228825 2.554703 -1.331733 16 1 0 1.044952 1.057997 -1.900846 17 1 0 1.044795 -1.059204 -1.900334 18 8 0 3.136812 0.000119 -0.165369 19 8 0 1.483755 0.000573 1.902655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346777 0.000000 3 C 2.468668 1.472958 0.000000 4 C 2.874821 2.527072 1.488446 0.000000 5 C 2.438088 2.832811 2.527072 1.472958 0.000000 6 C 1.458080 2.438088 2.874822 2.468668 1.346777 7 H 4.038638 2.696392 2.136460 3.488661 4.663350 8 H 1.089319 2.134039 3.470360 3.962669 3.393905 9 H 2.129749 1.090329 2.187638 3.499637 3.923000 10 C 3.674129 2.440464 1.344605 2.489328 3.782673 11 C 4.218824 3.782673 2.489329 1.344606 2.440464 12 H 3.441701 3.923000 3.499637 2.187639 1.090330 13 H 2.184333 3.393906 3.962670 3.470360 2.134038 14 S 4.883769 4.129658 3.103900 3.103820 4.129496 15 H 4.874600 4.663352 3.488663 2.136462 2.696393 16 H 4.930315 4.235609 2.788090 2.149906 3.455828 17 H 4.606620 3.455826 2.149903 2.788085 4.235606 18 O 6.101070 5.212672 4.008235 4.007998 5.212288 19 O 4.653729 4.159434 3.563689 3.563466 4.159008 6 7 8 9 10 6 C 0.000000 7 H 4.874599 0.000000 8 H 2.184333 4.758359 0.000000 9 H 3.441701 2.429968 2.492821 0.000000 10 C 4.218825 1.080975 4.571996 2.635755 0.000000 11 C 3.674128 4.029440 5.305866 4.661399 2.948573 12 H 2.129749 5.614509 4.305674 5.013080 4.661398 13 H 1.089319 5.933421 2.458503 4.305674 5.305867 14 S 4.883693 3.619601 5.809700 4.601288 2.972881 15 H 4.038638 5.110228 5.933421 5.614511 4.029440 16 H 4.606621 3.748265 6.014499 4.942319 2.722591 17 H 4.930315 1.797244 5.564985 3.716558 1.081554 18 O 6.100897 4.043370 7.060113 5.590204 3.477876 19 O 4.653525 4.308666 5.431629 4.628661 3.784507 11 12 13 14 15 11 C 0.000000 12 H 2.635755 0.000000 13 H 4.571995 2.492821 0.000000 14 S 2.972779 4.601023 5.809586 0.000000 15 H 1.080976 2.429969 4.758359 3.619420 0.000000 16 H 1.081555 3.716560 5.564985 2.838633 1.797243 17 H 2.722583 4.942316 6.014499 2.838621 3.748258 18 O 3.477388 5.589563 7.059854 1.406140 4.042610 19 O 3.784159 4.627972 5.431324 1.403704 4.308097 16 17 18 19 16 H 0.000000 17 H 2.117201 0.000000 18 O 2.916653 2.916985 0.000000 19 O 3.972067 3.972221 2.647512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881706 0.6359217 0.6236674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2785670915 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 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) = -0.988220079660E-02 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9997 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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133554 -0.000011763 0.000307686 2 6 -0.000212093 0.000010152 -0.000235636 3 6 -0.000451632 -0.000005963 -0.000651700 4 6 -0.000451488 0.000005612 -0.000651535 5 6 -0.000211946 -0.000010295 -0.000235621 6 6 0.000133610 0.000011805 0.000307643 7 1 -0.000057129 0.000005649 -0.000103099 8 1 0.000038051 0.000002342 0.000056689 9 1 -0.000021821 0.000001420 -0.000028940 10 6 -0.000650177 0.000043891 -0.001019769 11 6 -0.000649746 -0.000044376 -0.001019189 12 1 -0.000021800 -0.000001433 -0.000028942 13 1 0.000038055 -0.000002326 0.000056680 14 16 0.001025421 -0.000002109 0.001842621 15 1 -0.000057077 -0.000005690 -0.000103027 16 1 -0.000059215 -0.000011497 -0.000088747 17 1 -0.000059256 0.000011451 -0.000088809 18 8 0.000260700 0.000001267 0.000514842 19 8 0.001273989 0.000001864 0.001168855 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842621 RMS 0.000467222 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003770237 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.86254 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884803 -0.728792 0.482224 2 6 0 -1.881615 -1.416399 -0.096222 3 6 0 -0.760738 -0.744431 -0.775732 4 6 0 -0.760571 0.744027 -0.776002 5 6 0 -1.881261 1.416491 -0.096673 6 6 0 -2.884615 0.729320 0.482001 7 1 0 0.220140 -2.555018 -1.345380 8 1 0 -3.718749 -1.228785 0.973293 9 1 0 -1.862371 -2.506545 -0.092294 10 6 0 0.207974 -1.474236 -1.355993 11 6 0 0.208267 1.473405 -1.356587 12 1 0 -1.861736 2.506634 -0.093080 13 1 0 -3.718425 1.229678 0.972930 14 16 0 1.946524 -0.000096 0.584132 15 1 0 0.220674 2.554189 -1.346369 16 1 0 1.036505 1.056175 -1.913041 17 1 0 1.036341 -1.057389 -1.912539 18 8 0 3.139132 0.000131 -0.160771 19 8 0 1.495419 0.000590 1.913427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346769 0.000000 3 C 2.468674 1.472970 0.000000 4 C 2.874837 2.527109 1.488458 0.000000 5 C 2.438126 2.832890 2.527109 1.472971 0.000000 6 C 1.458111 2.438126 2.874838 2.468674 1.346769 7 H 4.039296 2.697077 2.136549 3.488507 4.663479 8 H 1.089315 2.134038 3.470377 3.962680 3.393917 9 H 2.129752 1.090323 2.187630 3.499662 3.923084 10 C 3.674234 2.440646 1.344515 2.489008 3.782472 11 C 4.218765 3.782472 2.489008 1.344515 2.440646 12 H 3.441746 3.923084 3.499662 2.187631 1.090323 13 H 2.184335 3.393917 3.962681 3.470377 2.134038 14 S 4.887034 4.138048 3.119700 3.119623 4.137892 15 H 4.875008 4.663481 3.488508 2.136551 2.697078 16 H 4.929509 4.234369 2.786707 2.149367 3.455775 17 H 4.606326 3.455773 2.149364 2.786702 4.234366 18 O 6.101849 5.217147 4.017653 4.017409 5.216755 19 O 4.665477 4.177428 3.588437 3.588205 4.176990 6 7 8 9 10 6 C 0.000000 7 H 4.875008 0.000000 8 H 2.184335 4.759200 0.000000 9 H 3.441746 2.430931 2.492847 0.000000 10 C 4.218766 1.080902 4.572196 2.636081 0.000000 11 C 3.674234 4.028456 5.305811 4.661114 2.947642 12 H 2.129753 5.614515 4.305694 5.013179 4.661113 13 H 1.089315 5.933867 2.458463 4.305694 5.305812 14 S 4.886961 3.637449 5.810029 4.609503 2.993280 15 H 4.039295 5.109207 5.933867 5.614517 4.028456 16 H 4.606327 3.745585 6.013685 4.940807 2.720248 17 H 4.929508 1.797428 5.564915 3.716972 1.081526 18 O 6.101672 4.056180 7.058814 5.594921 3.491991 19 O 4.665268 4.333277 5.439003 4.645794 3.810739 11 12 13 14 15 11 C 0.000000 12 H 2.636081 0.000000 13 H 4.572194 2.492847 0.000000 14 S 2.993181 4.609246 5.809918 0.000000 15 H 1.080903 2.430931 4.759199 3.637274 0.000000 16 H 1.081527 3.716973 5.564916 2.860020 1.797426 17 H 2.720240 4.940804 6.013685 2.860011 3.745578 18 O 3.491487 5.594266 7.058551 1.406127 4.055398 19 O 3.810372 4.645084 5.438690 1.403753 4.332679 16 17 18 19 16 H 0.000000 17 H 2.113564 0.000000 18 O 2.933721 2.934070 0.000000 19 O 3.995838 3.996009 2.646524 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768432 0.6329255 0.6223959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9724277466 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000085 0.000000 Ang= -0.01 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) = -0.100919093958E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124022 -0.000011495 0.000275545 2 6 -0.000198845 0.000010889 -0.000220368 3 6 -0.000421796 -0.000005576 -0.000605353 4 6 -0.000421655 0.000005236 -0.000605190 5 6 -0.000198700 -0.000011025 -0.000220349 6 6 0.000124079 0.000011532 0.000275513 7 1 -0.000052910 0.000004588 -0.000093141 8 1 0.000035706 0.000002279 0.000051061 9 1 -0.000020458 0.000001495 -0.000026866 10 6 -0.000604905 0.000036114 -0.000936717 11 6 -0.000604437 -0.000036578 -0.000936097 12 1 -0.000020432 -0.000001508 -0.000026866 13 1 0.000035712 -0.000002264 0.000051055 14 16 0.000948148 -0.000002217 0.001719832 15 1 -0.000052849 -0.000004627 -0.000093063 16 1 -0.000055844 -0.000009344 -0.000083473 17 1 -0.000055891 0.000009300 -0.000083544 18 8 0.000228839 0.000001310 0.000464882 19 8 0.001212215 0.000001891 0.001093138 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719832 RMS 0.000434851 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003991788 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.10685 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.883384 -0.728805 0.485845 2 6 0 -1.884041 -1.416432 -0.099176 3 6 0 -0.766177 -0.744438 -0.783634 4 6 0 -0.766008 0.744029 -0.783901 5 6 0 -1.883684 1.416523 -0.099627 6 6 0 -2.883196 0.729334 0.485621 7 1 0 0.211995 -2.554570 -1.359653 8 1 0 -3.714448 -1.228766 0.981799 9 1 0 -1.865431 -2.506587 -0.096487 10 6 0 0.200119 -1.473835 -1.368228 11 6 0 0.200418 1.472998 -1.368813 12 1 0 -1.864792 2.506674 -0.097272 13 1 0 -3.714123 1.229661 0.981435 14 16 0 1.951174 -0.000108 0.592493 15 1 0 0.212538 2.553734 -1.360629 16 1 0 1.027931 1.054554 -1.925382 17 1 0 1.027760 -1.055774 -1.924891 18 8 0 3.141319 0.000144 -0.156329 19 8 0 1.507335 0.000610 1.924289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346762 0.000000 3 C 2.468681 1.472982 0.000000 4 C 2.874852 2.527140 1.488467 0.000000 5 C 2.438157 2.832955 2.527140 1.472983 0.000000 6 C 1.458139 2.438157 2.874853 2.468681 1.346762 7 H 4.039882 2.697689 2.136632 3.488372 4.663595 8 H 1.089311 2.134038 3.470393 3.962690 3.393925 9 H 2.129753 1.090317 2.187624 3.499681 3.923153 10 C 3.674322 2.440801 1.344433 2.488727 3.782295 11 C 4.218712 3.782295 2.488727 1.344433 2.440800 12 H 3.441784 3.923154 3.499682 2.187625 1.090317 13 H 2.184337 3.393926 3.962691 3.470393 2.134038 14 S 4.890329 4.146475 3.135562 3.135487 4.146325 15 H 4.875373 4.663596 3.488373 2.136634 2.697689 16 H 4.928770 4.233247 2.785460 2.148866 3.455706 17 H 4.606040 3.455704 2.148862 2.785454 4.233243 18 O 6.102524 5.221513 4.026965 4.026713 5.221111 19 O 4.677561 4.195694 3.613420 3.613178 4.195243 6 7 8 9 10 6 C 0.000000 7 H 4.875373 0.000000 8 H 2.184336 4.759948 0.000000 9 H 3.441784 2.431787 2.492869 0.000000 10 C 4.218713 1.080834 4.572365 2.636360 0.000000 11 C 3.674322 4.027595 5.305759 4.660863 2.946833 12 H 2.129754 5.614520 4.305709 5.013261 4.660862 13 H 1.089311 5.934265 2.458427 4.305709 5.305761 14 S 4.890259 3.655256 5.810373 4.617749 3.013718 15 H 4.039882 5.108305 5.934265 5.614522 4.027596 16 H 4.606041 3.743205 6.012937 4.939446 2.718170 17 H 4.928768 1.797598 5.564828 3.717321 1.081499 18 O 6.102344 4.068845 7.057415 5.599538 3.505991 19 O 4.677346 4.357881 5.446712 4.663166 3.837118 11 12 13 14 15 11 C 0.000000 12 H 2.636360 0.000000 13 H 4.572364 2.492869 0.000000 14 S 3.013621 4.617502 5.810266 0.000000 15 H 1.080835 2.431787 4.759948 3.655086 0.000000 16 H 1.081500 3.717322 5.564829 2.881733 1.797596 17 H 2.718162 4.939441 6.012936 2.881727 3.743197 18 O 3.505469 5.598868 7.057146 1.406123 4.068036 19 O 3.836728 4.662436 5.446390 1.403807 4.357251 16 17 18 19 16 H 0.000000 17 H 2.110328 0.000000 18 O 2.950888 2.951256 0.000000 19 O 4.020024 4.020215 2.645539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656501 0.6299332 0.6211003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6670939943 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= -0.01 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) = -0.102870186795E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113568 -0.000011047 0.000245291 2 6 -0.000185853 0.000011261 -0.000205038 3 6 -0.000393969 -0.000005353 -0.000561903 4 6 -0.000393818 0.000005024 -0.000561718 5 6 -0.000185696 -0.000011392 -0.000205005 6 6 0.000113626 0.000011077 0.000245263 7 1 -0.000049286 0.000003752 -0.000084700 8 1 0.000033233 0.000002194 0.000045796 9 1 -0.000019022 0.000001511 -0.000024682 10 6 -0.000565356 0.000029918 -0.000864197 11 6 -0.000564852 -0.000030355 -0.000863551 12 1 -0.000019001 -0.000001523 -0.000024681 13 1 0.000033236 -0.000002182 0.000045789 14 16 0.000886082 -0.000002332 0.001613930 15 1 -0.000049224 -0.000003788 -0.000084622 16 1 -0.000052924 -0.000007601 -0.000078743 17 1 -0.000052973 0.000007559 -0.000078814 18 8 0.000199255 0.000001352 0.000417314 19 8 0.001152974 0.000001925 0.001024271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613930 RMS 0.000406145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004165768 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.35116 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.882012 -0.728817 0.489302 2 6 0 -1.886464 -1.416459 -0.102121 3 6 0 -0.771624 -0.744443 -0.791495 4 6 0 -0.771452 0.744029 -0.791760 5 6 0 -1.886106 1.416548 -0.102572 6 6 0 -2.881823 0.729346 0.489077 7 1 0 0.203844 -2.554177 -1.373608 8 1 0 -3.710221 -1.228748 0.990028 9 1 0 -1.868469 -2.506621 -0.100603 10 6 0 0.192239 -1.473489 -1.380356 11 6 0 0.192546 1.472645 -1.380932 12 1 0 -1.867826 2.506706 -0.101388 13 1 0 -3.709895 1.229646 0.989662 14 16 0 1.955852 -0.000121 0.600914 15 1 0 0.204398 2.553333 -1.374571 16 1 0 1.019220 1.053110 -1.937876 17 1 0 1.019041 -1.054336 -1.937397 18 8 0 3.143365 0.000159 -0.152073 19 8 0 1.519477 0.000631 1.935232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346755 0.000000 3 C 2.468688 1.472994 0.000000 4 C 2.874866 2.527165 1.488472 0.000000 5 C 2.438182 2.833007 2.527165 1.472995 0.000000 6 C 1.458163 2.438182 2.874867 2.468688 1.346754 7 H 4.040406 2.698234 2.136710 3.488253 4.663698 8 H 1.089307 2.134037 3.470408 3.962699 3.393930 9 H 2.129752 1.090312 2.187618 3.499696 3.923209 10 C 3.674395 2.440931 1.344358 2.488480 3.782137 11 C 4.218662 3.782137 2.488481 1.344358 2.440931 12 H 3.441815 3.923209 3.499696 2.187619 1.090312 13 H 2.184337 3.393931 3.962699 3.470408 2.134037 14 S 4.893708 4.154957 3.151498 3.151426 4.154814 15 H 4.875701 4.663699 3.488255 2.136711 2.698235 16 H 4.928089 4.232229 2.784332 2.148400 3.455625 17 H 4.605762 3.455623 2.148396 2.784326 4.232225 18 O 6.103108 5.225752 4.036141 4.035881 5.225340 19 O 4.689980 4.214189 3.638587 3.638335 4.213723 6 7 8 9 10 6 C 0.000000 7 H 4.875701 0.000000 8 H 2.184337 4.760614 0.000000 9 H 3.441815 2.432547 2.492887 0.000000 10 C 4.218663 1.080771 4.572507 2.636598 0.000000 11 C 3.674394 4.026844 5.305711 4.660642 2.946134 12 H 2.129753 5.614525 4.305720 5.013327 4.660642 13 H 1.089307 5.934620 2.458394 4.305720 5.305712 14 S 4.893641 3.673073 5.810793 4.626024 3.034234 15 H 4.040405 5.107510 5.934620 5.614527 4.026845 16 H 4.605764 3.741089 6.012247 4.938219 2.716326 17 H 4.928086 1.797756 5.564724 3.717615 1.081473 18 O 6.102923 4.081368 7.055938 5.604023 3.519867 19 O 4.689758 4.382505 5.454771 4.680718 3.863640 11 12 13 14 15 11 C 0.000000 12 H 2.636598 0.000000 13 H 4.572506 2.492888 0.000000 14 S 3.034139 4.625789 5.810692 0.000000 15 H 1.080772 2.432547 4.760613 3.672909 0.000000 16 H 1.081475 3.717616 5.564726 2.903795 1.797754 17 H 2.716318 4.938213 6.012245 2.903792 3.741082 18 O 3.519324 5.603337 7.055662 1.406121 4.080530 19 O 3.863226 4.679963 5.454440 1.403861 4.381839 16 17 18 19 16 H 0.000000 17 H 2.107446 0.000000 18 O 2.968129 2.968518 0.000000 19 O 4.044617 4.044830 2.644589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6545973 0.6269424 0.6197783 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3626063999 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 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) = -0.104690934767E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102787 -0.000010470 0.000217401 2 6 -0.000173481 0.000011350 -0.000190320 3 6 -0.000368388 -0.000005241 -0.000521889 4 6 -0.000368230 0.000004922 -0.000521693 5 6 -0.000173320 -0.000011476 -0.000190274 6 6 0.000102844 0.000010494 0.000217376 7 1 -0.000046152 0.000003089 -0.000077495 8 1 0.000030745 0.000002096 0.000040981 9 1 -0.000017602 0.000001483 -0.000022535 10 6 -0.000530652 0.000025008 -0.000800624 11 6 -0.000530122 -0.000025423 -0.000799953 12 1 -0.000017580 -0.000001493 -0.000022532 13 1 0.000030748 -0.000002085 0.000040974 14 16 0.000835434 -0.000002454 0.001521605 15 1 -0.000046087 -0.000003122 -0.000077414 16 1 -0.000050387 -0.000006189 -0.000074472 17 1 -0.000050439 0.000006147 -0.000074544 18 8 0.000172234 0.000001397 0.000373415 19 8 0.001097647 0.000001967 0.000961993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521605 RMS 0.000380707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004294314 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.59547 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.880703 -0.728827 0.492579 2 6 0 -1.888881 -1.416481 -0.105042 3 6 0 -0.777070 -0.744446 -0.799299 4 6 0 -0.776896 0.744028 -0.799560 5 6 0 -1.888520 1.416567 -0.105492 6 6 0 -2.880513 0.729357 0.492355 7 1 0 0.195677 -2.553831 -1.387286 8 1 0 -3.706098 -1.228732 0.997949 9 1 0 -1.871470 -2.506648 -0.104612 10 6 0 0.184330 -1.473191 -1.392387 11 6 0 0.184645 1.472340 -1.392952 12 1 0 -1.870823 2.506730 -0.105396 13 1 0 -3.705770 1.229633 0.997581 14 16 0 1.960578 -0.000136 0.609405 15 1 0 0.196243 2.552980 -1.388234 16 1 0 1.010368 1.051822 -1.950520 17 1 0 1.010179 -1.053056 -1.950056 18 8 0 3.145264 0.000176 -0.148019 19 8 0 1.531826 0.000654 1.946246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346747 0.000000 3 C 2.468697 1.473006 0.000000 4 C 2.874879 2.527185 1.488474 0.000000 5 C 2.438203 2.833048 2.527186 1.473006 0.000000 6 C 1.458184 2.438203 2.874880 2.468697 1.346747 7 H 4.040872 2.698721 2.136782 3.488150 4.663789 8 H 1.089302 2.134037 3.470423 3.962706 3.393932 9 H 2.129750 1.090306 2.187614 3.499706 3.923252 10 C 3.674453 2.441041 1.344289 2.488264 3.781998 11 C 4.218616 3.781998 2.488265 1.344289 2.441040 12 H 3.441840 3.923253 3.499706 2.187615 1.090307 13 H 2.184337 3.393932 3.962707 3.470423 2.134037 14 S 4.897207 4.163508 3.167516 3.167447 4.163373 15 H 4.875993 4.663791 3.488152 2.136783 2.698722 16 H 4.927462 4.231307 2.783312 2.147966 3.455535 17 H 4.605491 3.455532 2.147962 2.783305 4.231301 18 O 6.103612 5.229854 4.045161 4.044892 5.229431 19 O 4.702733 4.232882 3.663904 3.663639 4.232400 6 7 8 9 10 6 C 0.000000 7 H 4.875993 0.000000 8 H 2.184336 4.761205 0.000000 9 H 3.441840 2.433223 2.492904 0.000000 10 C 4.218617 1.080712 4.572625 2.636800 0.000000 11 C 3.674452 4.026190 5.305664 4.660448 2.945531 12 H 2.129751 5.614529 4.305726 5.013378 4.660447 13 H 1.089302 5.934937 2.458364 4.305726 5.305665 14 S 4.897143 3.690936 5.811336 4.634329 3.054852 15 H 4.040871 5.106811 5.934937 5.614531 4.026191 16 H 4.605494 3.739209 6.011609 4.937112 2.714690 17 H 4.927458 1.797901 5.564608 3.717861 1.081450 18 O 6.103422 4.093751 7.054403 5.608356 3.533608 19 O 4.702504 4.407167 5.463195 4.698404 3.890300 11 12 13 14 15 11 C 0.000000 12 H 2.636799 0.000000 13 H 4.572624 2.492904 0.000000 14 S 3.054760 4.634107 5.811240 0.000000 15 H 1.080713 2.433222 4.761204 3.690778 0.000000 16 H 1.081451 3.717862 5.564609 2.926215 1.797899 17 H 2.714682 4.937106 6.011606 2.926216 3.739202 18 O 3.533043 5.607651 7.054121 1.406120 4.092880 19 O 3.889859 4.697624 5.462853 1.403913 4.406462 16 17 18 19 16 H 0.000000 17 H 2.104878 0.000000 18 O 2.985423 2.985836 0.000000 19 O 4.069602 4.069839 2.643696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6436921 0.6239516 0.6184278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0590219552 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= -0.01 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) = -0.106395716699E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9997 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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092168 -0.000009809 0.000192168 2 6 -0.000162022 0.000011233 -0.000176712 3 6 -0.000345160 -0.000005202 -0.000485556 4 6 -0.000344999 0.000004894 -0.000485350 5 6 -0.000161857 -0.000011354 -0.000176657 6 6 0.000092225 0.000009827 0.000192151 7 1 -0.000043414 0.000002564 -0.000071300 8 1 0.000028335 0.000001990 0.000036654 9 1 -0.000016252 0.000001426 -0.000020518 10 6 -0.000500097 0.000021128 -0.000744712 11 6 -0.000499539 -0.000021521 -0.000744016 12 1 -0.000016229 -0.000001437 -0.000020514 13 1 0.000028338 -0.000001980 0.000036649 14 16 0.000793258 -0.000002592 0.001440277 15 1 -0.000043346 -0.000002595 -0.000071216 16 1 -0.000048164 -0.000005044 -0.000070585 17 1 -0.000048219 0.000005004 -0.000070659 18 8 0.000147937 0.000001450 0.000333949 19 8 0.001047038 0.000002018 0.000905947 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440277 RMS 0.000358183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004380977 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 6.83979 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.879469 -0.728836 0.495670 2 6 0 -1.891289 -1.416497 -0.107931 3 6 0 -0.782511 -0.744448 -0.807032 4 6 0 -0.782334 0.744026 -0.807291 5 6 0 -1.890925 1.416582 -0.108380 6 6 0 -2.879278 0.729366 0.495445 7 1 0 0.187487 -2.553527 -1.400717 8 1 0 -3.702096 -1.228717 1.005545 9 1 0 -1.874422 -2.506668 -0.108496 10 6 0 0.176390 -1.472934 -1.404328 11 6 0 0.176713 1.472077 -1.404881 12 1 0 -1.873770 2.506748 -0.109280 13 1 0 -3.701768 1.229620 1.005176 14 16 0 1.965363 -0.000152 0.617969 15 1 0 0.188067 2.552670 -1.401647 16 1 0 1.001375 1.050675 -1.963308 17 1 0 1.001176 -1.051916 -1.962858 18 8 0 3.147015 0.000194 -0.144173 19 8 0 1.544371 0.000679 1.957323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346740 0.000000 3 C 2.468706 1.473018 0.000000 4 C 2.874892 2.527201 1.488474 0.000000 5 C 2.438219 2.833079 2.527201 1.473018 0.000000 6 C 1.458203 2.438219 2.874893 2.468706 1.346740 7 H 4.041287 2.699156 2.136849 3.488060 4.663871 8 H 1.089297 2.134037 3.470437 3.962713 3.393931 9 H 2.129747 1.090302 2.187611 3.499711 3.923284 10 C 3.674499 2.441132 1.344226 2.488075 3.781874 11 C 4.218574 3.781875 2.488075 1.344226 2.441132 12 H 3.441860 3.923285 3.499712 2.187611 1.090302 13 H 2.184336 3.393932 3.962714 3.470437 2.134036 14 S 4.900850 4.172137 3.183617 3.183552 4.172011 15 H 4.876255 4.663873 3.488062 2.136850 2.699156 16 H 4.926884 4.230469 2.782389 2.147563 3.455437 17 H 4.605230 3.455435 2.147559 2.782382 4.230463 18 O 6.104047 5.233816 4.054016 4.053738 5.233381 19 O 4.715822 4.251755 3.689344 3.689066 4.251255 6 7 8 9 10 6 C 0.000000 7 H 4.876255 0.000000 8 H 2.184335 4.761731 0.000000 9 H 3.441860 2.433824 2.492918 0.000000 10 C 4.218574 1.080656 4.572722 2.636971 0.000000 11 C 3.674499 4.025621 5.305620 4.660277 2.945011 12 H 2.129747 5.614533 4.305730 5.013416 4.660277 13 H 1.089297 5.935219 2.458337 4.305729 5.305621 14 S 4.900791 3.708862 5.812028 4.642663 3.075581 15 H 4.041286 5.106197 5.935219 5.614534 4.025622 16 H 4.605233 3.737539 6.011019 4.936114 2.713238 17 H 4.926880 1.798035 5.564481 3.718068 1.081427 18 O 6.103852 4.105995 7.052829 5.612527 3.547212 19 O 4.715585 4.431877 5.471994 4.716200 3.917092 11 12 13 14 15 11 C 0.000000 12 H 2.636970 0.000000 13 H 4.572721 2.492918 0.000000 14 S 3.075492 4.642454 5.811939 0.000000 15 H 1.080657 2.433823 4.761730 3.708710 0.000000 16 H 1.081428 3.718068 5.564483 2.948983 1.798033 17 H 2.713230 4.936108 6.011016 2.948988 3.737531 18 O 3.546620 5.611801 7.052539 1.406116 4.105088 19 O 3.916620 4.715392 5.471641 1.403959 4.431128 16 17 18 19 16 H 0.000000 17 H 2.102591 0.000000 18 O 3.002754 3.003194 0.000000 19 O 4.094958 4.095221 2.642868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329422 0.6209601 0.6170473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7564174262 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 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) = -0.107997646278E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082082 -0.000009133 0.000169699 2 6 -0.000151649 0.000010978 -0.000164468 3 6 -0.000324289 -0.000005209 -0.000452941 4 6 -0.000324123 0.000004909 -0.000452722 5 6 -0.000151479 -0.000011094 -0.000164401 6 6 0.000082139 0.000009146 0.000169687 7 1 -0.000041008 0.000002142 -0.000065931 8 1 0.000026060 0.000001883 0.000032817 9 1 -0.000015013 0.000001353 -0.000018696 10 6 -0.000473088 0.000018075 -0.000695416 11 6 -0.000472504 -0.000018449 -0.000694698 12 1 -0.000014990 -0.000001362 -0.000018691 13 1 0.000026062 -0.000001873 0.000032811 14 16 0.000757365 -0.000002742 0.001368080 15 1 -0.000040936 -0.000002171 -0.000065843 16 1 -0.000046211 -0.000004112 -0.000067023 17 1 -0.000046269 0.000004073 -0.000067098 18 8 0.000126374 0.000001508 0.000299220 19 8 0.001001475 0.000002078 0.000855613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368080 RMS 0.000338253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004437253 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.08410 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.878317 -0.728844 0.498573 2 6 0 -1.893688 -1.416509 -0.110784 3 6 0 -0.787945 -0.744449 -0.814690 4 6 0 -0.787764 0.744022 -0.814945 5 6 0 -1.893321 1.416591 -0.111232 6 6 0 -2.878125 0.729375 0.498348 7 1 0 0.179275 -2.553261 -1.413918 8 1 0 -3.698229 -1.228703 1.012814 9 1 0 -1.877322 -2.506682 -0.112252 10 6 0 0.168418 -1.472714 -1.416179 11 6 0 0.168752 1.471850 -1.416719 12 1 0 -1.876666 2.506760 -0.113034 13 1 0 -3.697899 1.229608 1.012444 14 16 0 1.970212 -0.000171 0.626604 15 1 0 0.179869 2.552397 -1.414830 16 1 0 0.992247 1.049651 -1.976224 17 1 0 0.992037 -1.050900 -1.975791 18 8 0 3.148622 0.000214 -0.140531 19 8 0 1.557105 0.000707 1.968454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346734 0.000000 3 C 2.468716 1.473030 0.000000 4 C 2.874904 2.527213 1.488471 0.000000 5 C 2.438232 2.833101 2.527213 1.473030 0.000000 6 C 1.458219 2.438232 2.874905 2.468716 1.346734 7 H 4.041656 2.699544 2.136911 3.487981 4.663944 8 H 1.089292 2.134037 3.470450 3.962720 3.393929 9 H 2.129743 1.090297 2.187608 3.499713 3.923307 10 C 3.674536 2.441208 1.344169 2.487908 3.781765 11 C 4.218534 3.781765 2.487909 1.344169 2.441208 12 H 3.441875 3.923307 3.499714 2.187609 1.090298 13 H 2.184334 3.393929 3.962720 3.470451 2.134036 14 S 4.904650 4.180847 3.199799 3.199738 4.180730 15 H 4.876490 4.663945 3.487982 2.136913 2.699544 16 H 4.926351 4.229709 2.781554 2.147189 3.455336 17 H 4.604979 3.455333 2.147185 2.781546 4.229702 18 O 6.104422 5.237641 4.062705 4.062416 5.237191 19 O 4.729245 4.270797 3.714890 3.714598 4.270277 6 7 8 9 10 6 C 0.000000 7 H 4.876490 0.000000 8 H 2.184334 4.762197 0.000000 9 H 3.441875 2.434358 2.492931 0.000000 10 C 4.218535 1.080604 4.572801 2.637114 0.000000 11 C 3.674535 4.025126 5.305578 4.660126 2.944565 12 H 2.129743 5.614536 4.305730 5.013443 4.660126 13 H 1.089292 5.935471 2.458311 4.305729 5.305579 14 S 4.904595 3.726856 5.812888 4.651025 3.096419 15 H 4.041656 5.105658 5.935470 5.614537 4.025127 16 H 4.604982 3.736053 6.010475 4.935214 2.711950 17 H 4.926346 1.798158 5.564348 3.718239 1.081406 18 O 6.104221 4.118103 7.051227 5.616533 3.560676 19 O 4.728999 4.456637 5.481171 4.734093 3.944004 11 12 13 14 15 11 C 0.000000 12 H 2.637114 0.000000 13 H 4.572800 2.492931 0.000000 14 S 3.096333 4.650832 5.812806 0.000000 15 H 1.080605 2.434357 4.762196 3.726712 0.000000 16 H 1.081408 3.718240 5.564350 2.972079 1.798156 17 H 2.711942 4.935207 6.010471 2.972090 3.736046 18 O 3.560056 5.615786 7.050930 1.406110 4.117155 19 O 3.943499 4.733253 5.480805 1.404001 4.455839 16 17 18 19 16 H 0.000000 17 H 2.100551 0.000000 18 O 3.020106 3.020576 0.000000 19 O 4.120659 4.120952 2.642109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223554 0.6179674 0.6156355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4548844817 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000080 0.000000 Ang= -0.01 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) = -0.109508552525E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.68D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072762 -0.000008473 0.000149926 2 6 -0.000142421 0.000010644 -0.000153670 3 6 -0.000305692 -0.000005241 -0.000423911 4 6 -0.000305523 0.000004951 -0.000423681 5 6 -0.000142246 -0.000010756 -0.000153593 6 6 0.000072819 0.000008482 0.000149920 7 1 -0.000038876 0.000001804 -0.000061254 8 1 0.000023965 0.000001776 0.000029452 9 1 -0.000013904 0.000001274 -0.000017090 10 6 -0.000449133 0.000015675 -0.000651843 11 6 -0.000448522 -0.000016030 -0.000651100 12 1 -0.000013880 -0.000001284 -0.000017083 13 1 0.000023967 -0.000001767 0.000029447 14 16 0.000726195 -0.000002909 0.001303571 15 1 -0.000038801 -0.000001831 -0.000061164 16 1 -0.000044480 -0.000003353 -0.000063741 17 1 -0.000044540 0.000003317 -0.000063818 18 8 0.000107429 0.000001574 0.000269175 19 8 0.000960881 0.000002148 0.000810457 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303571 RMS 0.000320614 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004475992 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.32841 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.877250 -0.728852 0.501292 2 6 0 -1.896080 -1.416517 -0.113604 3 6 0 -0.793371 -0.744449 -0.822271 4 6 0 -0.793187 0.744017 -0.822521 5 6 0 -1.895709 1.416598 -0.114050 6 6 0 -2.877057 0.729382 0.501067 7 1 0 0.171042 -2.553028 -1.426905 8 1 0 -3.694500 -1.228690 1.019762 9 1 0 -1.880173 -2.506692 -0.115883 10 6 0 0.160418 -1.472526 -1.427942 11 6 0 0.160763 1.471655 -1.428467 12 1 0 -1.879512 2.506767 -0.116664 13 1 0 -3.694169 1.229598 1.019391 14 16 0 1.975127 -0.000192 0.635305 15 1 0 0.171653 2.552156 -1.427796 16 1 0 0.982994 1.048738 -1.989251 17 1 0 0.982770 -1.049994 -1.988835 18 8 0 3.150091 0.000236 -0.137080 19 8 0 1.570024 0.000738 1.979631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346728 0.000000 3 C 2.468727 1.473041 0.000000 4 C 2.874916 2.527221 1.488465 0.000000 5 C 2.438241 2.833115 2.527221 1.473042 0.000000 6 C 1.458234 2.438242 2.874917 2.468727 1.346728 7 H 4.041986 2.699891 2.136969 3.487911 4.664009 8 H 1.089287 2.134037 3.470464 3.962726 3.393924 9 H 2.129738 1.090293 2.187607 3.499712 3.923320 10 C 3.674564 2.441271 1.344116 2.487762 3.781667 11 C 4.218498 3.781667 2.487762 1.344116 2.441271 12 H 3.441886 3.923321 3.499712 2.187607 1.090293 13 H 2.184332 3.393925 3.962726 3.470464 2.134037 14 S 4.908611 4.189640 3.216058 3.216001 4.189534 15 H 4.876700 4.664010 3.487913 2.136970 2.699890 16 H 4.925861 4.229018 2.780797 2.146842 3.455232 17 H 4.604739 3.455229 2.146837 2.780789 4.229011 18 O 6.104746 5.241334 4.071233 4.070931 5.240869 19 O 4.742998 4.290002 3.740534 3.740226 4.289460 6 7 8 9 10 6 C 0.000000 7 H 4.876700 0.000000 8 H 2.184331 4.762612 0.000000 9 H 3.441886 2.434833 2.492942 0.000000 10 C 4.218498 1.080555 4.572866 2.637235 0.000000 11 C 3.674564 4.024697 5.305539 4.659993 2.944181 12 H 2.129738 5.614538 4.305727 5.013459 4.659993 13 H 1.089287 5.935695 2.458287 4.305727 5.305539 14 S 4.908562 3.744917 5.813921 4.659417 3.117358 15 H 4.041985 5.105184 5.935695 5.614539 4.024698 16 H 4.604743 3.734731 6.009973 4.934401 2.710806 17 H 4.925856 1.798271 5.564211 3.718382 1.081387 18 O 6.104539 4.130078 7.049607 5.620382 3.574003 19 O 4.742742 4.481446 5.490724 4.752078 3.971026 11 12 13 14 15 11 C 0.000000 12 H 2.637234 0.000000 13 H 4.572865 2.492943 0.000000 14 S 3.117275 4.659242 5.813847 0.000000 15 H 1.080556 2.434831 4.762610 3.744781 0.000000 16 H 1.081388 3.718382 5.564214 2.995476 1.798269 17 H 2.710797 4.934393 6.009968 2.995491 3.734724 18 O 3.573351 5.619610 7.049301 1.406101 4.129084 19 O 3.970485 4.751203 5.490344 1.404038 4.480596 16 17 18 19 16 H 0.000000 17 H 2.098732 0.000000 18 O 3.037467 3.037970 0.000000 19 O 4.146677 4.147002 2.641416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119385 0.6149740 0.6141917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1545255552 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000078 0.000000 Ang= -0.01 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) = -0.110938964129E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9997 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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.11D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064342 -0.000007861 0.000132683 2 6 -0.000134334 0.000010270 -0.000144291 3 6 -0.000289209 -0.000005275 -0.000398208 4 6 -0.000289032 0.000004990 -0.000397961 5 6 -0.000134150 -0.000010378 -0.000144200 6 6 0.000064397 0.000007866 0.000132676 7 1 -0.000036970 0.000001531 -0.000057154 8 1 0.000022077 0.000001676 0.000026523 9 1 -0.000012928 0.000001197 -0.000015698 10 6 -0.000427813 0.000013792 -0.000613234 11 6 -0.000427180 -0.000014127 -0.000612477 12 1 -0.000012906 -0.000001206 -0.000015691 13 1 0.000022078 -0.000001670 0.000026518 14 16 0.000698635 -0.000003093 0.001245652 15 1 -0.000036898 -0.000001555 -0.000057065 16 1 -0.000042928 -0.000002736 -0.000060705 17 1 -0.000042993 0.000002702 -0.000060785 18 8 0.000090895 0.000001650 0.000243519 19 8 0.000924918 0.000002229 0.000769899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245652 RMS 0.000304983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004508990 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.57272 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.876268 -0.728858 0.503835 2 6 0 -1.898467 -1.416522 -0.116394 3 6 0 -0.798791 -0.744447 -0.829775 4 6 0 -0.798602 0.744010 -0.830021 5 6 0 -1.898093 1.416600 -0.116838 6 6 0 -2.876074 0.729389 0.503610 7 1 0 0.162794 -2.552823 -1.439688 8 1 0 -3.690907 -1.228677 1.026405 9 1 0 -1.882978 -2.506697 -0.119402 10 6 0 0.152394 -1.472364 -1.439613 11 6 0 0.152750 1.471486 -1.440124 12 1 0 -1.882311 2.506770 -0.120181 13 1 0 -3.690575 1.229588 1.026031 14 16 0 1.980103 -0.000215 0.644064 15 1 0 0.163421 2.551944 -1.440557 16 1 0 0.973624 1.047922 -2.002368 17 1 0 0.973388 -1.049185 -2.001972 18 8 0 3.151430 0.000261 -0.133805 19 8 0 1.583124 0.000771 1.990846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346723 0.000000 3 C 2.468739 1.473053 0.000000 4 C 2.874927 2.527225 1.488457 0.000000 5 C 2.438248 2.833123 2.527226 1.473053 0.000000 6 C 1.458247 2.438248 2.874928 2.468739 1.346723 7 H 4.042280 2.700200 2.137022 3.487849 4.664066 8 H 1.089282 2.134038 3.470478 3.962731 3.393918 9 H 2.129732 1.090289 2.187605 3.499707 3.923327 10 C 3.674587 2.441323 1.344068 2.487632 3.781580 11 C 4.218464 3.781580 2.487633 1.344068 2.441322 12 H 3.441894 3.923328 3.499708 2.187606 1.090289 13 H 2.184329 3.393919 3.962732 3.470478 2.134037 14 S 4.912730 4.198515 3.232388 3.232337 4.198421 15 H 4.876888 4.664067 3.487850 2.137023 2.700200 16 H 4.925411 4.228391 2.780111 2.146520 3.455128 17 H 4.604511 3.455125 2.146515 2.780102 4.228383 18 O 6.105026 5.244905 4.079609 4.079293 5.244424 19 O 4.757072 4.309368 3.766268 3.765942 4.308803 6 7 8 9 10 6 C 0.000000 7 H 4.876888 0.000000 8 H 2.184329 4.762981 0.000000 9 H 3.441894 2.435255 2.492952 0.000000 10 C 4.218465 1.080509 4.572919 2.637336 0.000000 11 C 3.674586 4.024322 5.305502 4.659875 2.943851 12 H 2.129733 5.614538 4.305722 5.013467 4.659875 13 H 1.089282 5.935895 2.458265 4.305722 5.305502 14 S 4.912687 3.763037 5.815123 4.667840 3.138384 15 H 4.042279 5.104768 5.935895 5.614539 4.024324 16 H 4.604516 3.733553 6.009511 4.933665 2.709789 17 H 4.925405 1.798375 5.564074 3.718499 1.081368 18 O 6.104811 4.141922 7.047975 5.624083 3.587196 19 O 4.756806 4.506301 5.500645 4.770158 3.998145 11 12 13 14 15 11 C 0.000000 12 H 2.637335 0.000000 13 H 4.572918 2.492953 0.000000 14 S 3.138305 4.667685 5.815058 0.000000 15 H 1.080510 2.435253 4.762979 3.762910 0.000000 16 H 1.081370 3.718499 5.564077 3.019138 1.798372 17 H 2.709780 4.933657 6.009505 3.019159 3.733546 18 O 3.586509 5.623284 7.047659 1.406090 4.140879 19 O 3.997565 4.769246 5.500251 1.404070 4.505393 16 17 18 19 16 H 0.000000 17 H 2.097107 0.000000 18 O 3.054825 3.055364 0.000000 19 O 4.172981 4.173341 2.640781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6016977 0.6127164 0.6119795 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8554495885 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 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) = -0.112298122503E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.05D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056846 -0.000007290 0.000117713 2 6 -0.000127259 0.000009887 -0.000136183 3 6 -0.000274659 -0.000005305 -0.000375524 4 6 -0.000274482 0.000005028 -0.000375271 5 6 -0.000127077 -0.000009992 -0.000136086 6 6 0.000056903 0.000007289 0.000117720 7 1 -0.000035273 0.000001311 -0.000053563 8 1 0.000020391 0.000001583 0.000023988 9 1 -0.000012087 0.000001126 -0.000014509 10 6 -0.000408729 0.000012307 -0.000578908 11 6 -0.000408073 -0.000012625 -0.000578125 12 1 -0.000012061 -0.000001135 -0.000014498 13 1 0.000020393 -0.000001575 0.000023986 14 16 0.000673927 -0.000003295 0.001193449 15 1 -0.000035192 -0.000001334 -0.000053466 16 1 -0.000041532 -0.000002237 -0.000057891 17 1 -0.000041598 0.000002203 -0.000057971 18 8 0.000076513 0.000001736 0.000221766 19 8 0.000893048 0.000002318 0.000733375 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193449 RMS 0.000291091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004542430 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.81703 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875368 -0.728863 0.506213 2 6 0 -1.900852 -1.416525 -0.119159 3 6 0 -0.804206 -0.744444 -0.837207 4 6 0 -0.804013 0.744003 -0.837449 5 6 0 -1.900475 1.416600 -0.119602 6 6 0 -2.875172 0.729394 0.505987 7 1 0 0.154533 -2.552643 -1.452278 8 1 0 -3.687445 -1.228666 1.032760 9 1 0 -1.885744 -2.506698 -0.122821 10 6 0 0.144349 -1.472225 -1.451193 11 6 0 0.144718 1.471340 -1.451687 12 1 0 -1.885071 2.506769 -0.123597 13 1 0 -3.687111 1.229579 1.032385 14 16 0 1.985136 -0.000241 0.652874 15 1 0 0.155180 2.551757 -1.453122 16 1 0 0.964152 1.047191 -2.015556 17 1 0 0.963900 -1.048462 -2.015180 18 8 0 3.152646 0.000288 -0.130690 19 8 0 1.596403 0.000807 2.002090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346718 0.000000 3 C 2.468752 1.473065 0.000000 4 C 2.874939 2.527227 1.488447 0.000000 5 C 2.438252 2.833125 2.527227 1.473065 0.000000 6 C 1.458258 2.438253 2.874939 2.468752 1.346718 7 H 4.042543 2.700478 2.137071 3.487793 4.664115 8 H 1.089277 2.134039 3.470492 3.962737 3.393911 9 H 2.129727 1.090285 2.187605 3.499699 3.923327 10 C 3.674604 2.441366 1.344024 2.487517 3.781501 11 C 4.218434 3.781501 2.487517 1.344024 2.441365 12 H 3.441898 3.923328 3.499700 2.187605 1.090285 13 H 2.184326 3.393912 3.962737 3.470493 2.134038 14 S 4.917001 4.207470 3.248786 3.248740 4.207390 15 H 4.877057 4.664116 3.487795 2.137073 2.700477 16 H 4.924997 4.227820 2.779487 2.146221 3.455024 17 H 4.604296 3.455021 2.146216 2.779478 4.227812 18 O 6.105265 5.248365 4.087844 4.087514 5.247866 19 O 4.771457 4.328894 3.792087 3.791742 4.328302 6 7 8 9 10 6 C 0.000000 7 H 4.877057 0.000000 8 H 2.184325 4.763310 0.000000 9 H 3.441898 2.435631 2.492962 0.000000 10 C 4.218435 1.080466 4.572963 2.637421 0.000000 11 C 3.674604 4.023995 5.305467 4.659770 2.943566 12 H 2.129727 5.614537 4.305716 5.013468 4.659770 13 H 1.089277 5.936075 2.458245 4.305716 5.305468 14 S 4.916965 3.781207 5.816486 4.676296 3.159483 15 H 4.042543 5.104400 5.936074 5.614538 4.023997 16 H 4.604301 3.732501 6.009085 4.932999 2.708881 17 H 4.924991 1.798470 5.563939 3.718595 1.081351 18 O 6.105043 4.153641 7.046331 5.627648 3.600260 19 O 4.771178 4.531197 5.510921 4.788338 4.025350 11 12 13 14 15 11 C 0.000000 12 H 2.637419 0.000000 13 H 4.572962 2.492962 0.000000 14 S 3.159410 4.676164 5.816431 0.000000 15 H 1.080468 2.435629 4.763308 3.781092 0.000000 16 H 1.081352 3.718595 5.563943 3.043032 1.798467 17 H 2.708872 4.932990 6.009079 3.043058 3.732494 18 O 3.599536 5.626819 7.046004 1.406077 4.152544 19 O 4.024727 4.787384 5.510510 1.404100 4.530227 16 17 18 19 16 H 0.000000 17 H 2.095652 0.000000 18 O 3.072170 3.072749 0.000000 19 O 4.199540 4.199938 2.640198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916372 0.6112084 0.6089863 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5577652375 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= -0.01 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) = -0.113594017600E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050282 -0.000006805 0.000104758 2 6 -0.000121142 0.000009517 -0.000129203 3 6 -0.000261767 -0.000005325 -0.000355477 4 6 -0.000261587 0.000005053 -0.000355214 5 6 -0.000120954 -0.000009617 -0.000129091 6 6 0.000050339 0.000006800 0.000104771 7 1 -0.000033737 0.000001134 -0.000050383 8 1 0.000018903 0.000001500 0.000021796 9 1 -0.000011359 0.000001063 -0.000013502 10 6 -0.000391589 0.000011143 -0.000548283 11 6 -0.000390901 -0.000011445 -0.000547470 12 1 -0.000011334 -0.000001071 -0.000013491 13 1 0.000018906 -0.000001493 0.000021792 14 16 0.000651452 -0.000003522 0.001146166 15 1 -0.000033652 -0.000001154 -0.000050284 16 1 -0.000040253 -0.000001832 -0.000055273 17 1 -0.000040322 0.000001800 -0.000055354 18 8 0.000063984 0.000001830 0.000203430 19 8 0.000864732 0.000002426 0.000700313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146166 RMS 0.000278688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004590053 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.06134 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.874546 -0.728868 0.508436 2 6 0 -1.903240 -1.416524 -0.121906 3 6 0 -0.809617 -0.744440 -0.844572 4 6 0 -0.809420 0.743994 -0.844808 5 6 0 -1.902858 1.416598 -0.122346 6 6 0 -2.874349 0.729399 0.508211 7 1 0 0.146266 -2.552483 -1.464682 8 1 0 -3.684105 -1.228656 1.038850 9 1 0 -1.888479 -2.506697 -0.126155 10 6 0 0.136287 -1.472105 -1.462681 11 6 0 0.136670 1.471213 -1.463157 12 1 0 -1.887799 2.506766 -0.126928 13 1 0 -3.683770 1.229570 1.038474 14 16 0 1.990220 -0.000270 0.661728 15 1 0 0.146934 2.551590 -1.465501 16 1 0 0.954589 1.046533 -2.028793 17 1 0 0.954320 -1.047812 -2.028440 18 8 0 3.153747 0.000318 -0.127716 19 8 0 1.609855 0.000847 2.013355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346714 0.000000 3 C 2.468765 1.473076 0.000000 4 C 2.874950 2.527226 1.488435 0.000000 5 C 2.438254 2.833122 2.527226 1.473076 0.000000 6 C 1.458267 2.438255 2.874950 2.468765 1.346713 7 H 4.042780 2.700727 2.137117 3.487742 4.664159 8 H 1.089271 2.134040 3.470507 3.962742 3.393903 9 H 2.129721 1.090281 2.187604 3.499689 3.923323 10 C 3.674618 2.441401 1.343983 2.487413 3.781430 11 C 4.218407 3.781430 2.487414 1.343983 2.441400 12 H 3.441901 3.923323 3.499690 2.187605 1.090282 13 H 2.184322 3.393904 3.962743 3.470507 2.134040 14 S 4.921413 4.216502 3.265244 3.265205 4.216438 15 H 4.877209 4.664160 3.487744 2.137118 2.700726 16 H 4.924617 4.227299 2.778919 2.145945 3.454923 17 H 4.604094 3.454920 2.145939 2.778909 4.227290 18 O 6.105466 5.251723 4.095950 4.095603 5.251203 19 O 4.786138 4.348577 3.817990 3.817624 4.347957 6 7 8 9 10 6 C 0.000000 7 H 4.877209 0.000000 8 H 2.184322 4.763605 0.000000 9 H 3.441900 2.435968 2.492970 0.000000 10 C 4.218408 1.080426 4.572999 2.637491 0.000000 11 C 3.674618 4.023708 5.305436 4.659675 2.943318 12 H 2.129721 5.614535 4.305708 5.013463 4.659675 13 H 1.089271 5.936235 2.458226 4.305708 5.305437 14 S 4.921384 3.799418 5.817999 4.684788 3.180642 15 H 4.042779 5.104073 5.936235 5.614536 4.023710 16 H 4.604099 3.731558 6.008693 4.932394 2.708069 17 H 4.924610 1.798557 5.563808 3.718674 1.081335 18 O 6.105236 4.165239 7.044677 5.631090 3.613202 19 O 4.785847 4.556131 5.521535 4.806623 4.052631 11 12 13 14 15 11 C 0.000000 12 H 2.637490 0.000000 13 H 4.572998 2.492970 0.000000 14 S 3.180574 4.684682 5.817955 0.000000 15 H 1.080428 2.435965 4.763603 3.799315 0.000000 16 H 1.081336 3.718674 5.563811 3.067122 1.798555 17 H 2.708059 4.932384 6.008686 3.067155 3.731550 18 O 3.612435 5.630228 7.044338 1.406065 4.164082 19 O 4.051961 4.805624 5.521107 1.404127 4.555092 16 17 18 19 16 H 0.000000 17 H 2.094346 0.000000 18 O 3.089492 3.090114 0.000000 19 O 4.226322 4.226762 2.639657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817604 0.6096691 0.6059945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2615784771 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= -0.01 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) = -0.114833450495E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044581 -0.000006367 0.000093556 2 6 -0.000115810 0.000009166 -0.000123206 3 6 -0.000250341 -0.000005322 -0.000337693 4 6 -0.000250155 0.000005055 -0.000337416 5 6 -0.000115617 -0.000009264 -0.000123085 6 6 0.000044639 0.000006359 0.000093576 7 1 -0.000032346 0.000000990 -0.000047559 8 1 0.000017599 0.000001423 0.000019893 9 1 -0.000010737 0.000001009 -0.000012647 10 6 -0.000376049 0.000010225 -0.000520796 11 6 -0.000375332 -0.000010511 -0.000519956 12 1 -0.000010710 -0.000001017 -0.000012634 13 1 0.000017602 -0.000001417 0.000019891 14 16 0.000630753 -0.000003768 0.001103113 15 1 -0.000032257 -0.000001010 -0.000047455 16 1 -0.000039072 -0.000001501 -0.000052828 17 1 -0.000039145 0.000001471 -0.000052912 18 8 0.000053023 0.000001933 0.000187973 19 8 0.000839373 0.000002544 0.000670185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103113 RMS 0.000267540 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004653682 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.30566 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.873795 -0.728872 0.510517 2 6 0 -1.905632 -1.416522 -0.124640 3 6 0 -0.815028 -0.744436 -0.851874 4 6 0 -0.814826 0.743985 -0.852104 5 6 0 -1.905246 1.416593 -0.125077 6 6 0 -2.873597 0.729403 0.510293 7 1 0 0.137997 -2.552341 -1.476911 8 1 0 -3.680876 -1.228646 1.044695 9 1 0 -1.891188 -2.506693 -0.129419 10 6 0 0.128212 -1.472000 -1.474078 11 6 0 0.128611 1.471101 -1.474534 12 1 0 -1.890502 2.506760 -0.130188 13 1 0 -3.680540 1.229562 1.044319 14 16 0 1.995350 -0.000303 0.670619 15 1 0 0.138687 2.551440 -1.477701 16 1 0 0.944946 1.045940 -2.042062 17 1 0 0.944661 -1.047227 -2.041733 18 8 0 3.154740 0.000351 -0.124865 19 8 0 1.623479 0.000891 2.024635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346710 0.000000 3 C 2.468779 1.473087 0.000000 4 C 2.874960 2.527222 1.488420 0.000000 5 C 2.438255 2.833115 2.527222 1.473087 0.000000 6 C 1.458275 2.438256 2.874961 2.468780 1.346710 7 H 4.042994 2.700951 2.137159 3.487695 4.664197 8 H 1.089266 2.134042 3.470521 3.962747 3.393894 9 H 2.129715 1.090277 2.187604 3.499677 3.923314 10 C 3.674630 2.441430 1.343946 2.487320 3.781366 11 C 4.218382 3.781365 2.487321 1.343946 2.441429 12 H 3.441901 3.923315 3.499678 2.187605 1.090278 13 H 2.184318 3.393895 3.962748 3.470522 2.134042 14 S 4.925953 4.225609 3.281759 3.281728 4.225562 15 H 4.877346 4.664197 3.487697 2.137160 2.700950 16 H 4.924267 4.226822 2.778400 2.145688 3.454824 17 H 4.603904 3.454821 2.145682 2.778389 4.226812 18 O 6.105630 5.254988 4.103939 4.103574 5.254446 19 O 4.801102 4.368417 3.843973 3.843585 4.367765 6 7 8 9 10 6 C 0.000000 7 H 4.877347 0.000000 8 H 2.184318 4.763870 0.000000 9 H 3.441900 2.436270 2.492977 0.000000 10 C 4.218383 1.080389 4.573029 2.637551 0.000000 11 C 3.674629 4.023454 5.305407 4.659589 2.943102 12 H 2.129715 5.614531 4.305699 5.013453 4.659589 13 H 1.089266 5.936380 2.458208 4.305699 5.305408 14 S 4.925933 3.817662 5.819648 4.693318 3.201846 15 H 4.042993 5.103781 5.936379 5.614532 4.023455 16 H 4.603909 3.730709 6.008332 4.931842 2.707339 17 H 4.924260 1.798638 5.563681 3.718739 1.081320 18 O 6.105390 4.176722 7.043008 5.634420 3.626026 19 O 4.800797 4.581100 5.532470 4.825019 4.079978 11 12 13 14 15 11 C 0.000000 12 H 2.637549 0.000000 13 H 4.573028 2.492977 0.000000 14 S 3.201785 4.693239 5.819617 0.000000 15 H 1.080390 2.436267 4.763868 3.817574 0.000000 16 H 1.081321 3.718739 5.563685 3.091377 1.798635 17 H 2.707329 4.931832 6.008324 3.091415 3.730700 18 O 3.625213 5.633522 7.042656 1.406052 4.175499 19 O 4.079256 4.823971 5.532022 1.404154 4.579985 16 17 18 19 16 H 0.000000 17 H 2.093167 0.000000 18 O 3.106781 3.107451 0.000000 19 O 4.253300 4.253785 2.639150 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720690 0.6080990 0.6030053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9669907385 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 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) = -0.116022118800E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039660 -0.000006010 0.000083821 2 6 -0.000111148 0.000008844 -0.000117994 3 6 -0.000240113 -0.000005311 -0.000321821 4 6 -0.000239919 0.000005048 -0.000321531 5 6 -0.000110957 -0.000008938 -0.000117865 6 6 0.000039726 0.000006000 0.000083856 7 1 -0.000031068 0.000000876 -0.000045033 8 1 0.000016458 0.000001359 0.000018236 9 1 -0.000010201 0.000000962 -0.000011925 10 6 -0.000361854 0.000009497 -0.000495945 11 6 -0.000361104 -0.000009767 -0.000495072 12 1 -0.000010171 -0.000000969 -0.000011909 13 1 0.000016460 -0.000001354 0.000018234 14 16 0.000611449 -0.000004031 0.001063647 15 1 -0.000030975 -0.000000894 -0.000044925 16 1 -0.000037964 -0.000001237 -0.000050537 17 1 -0.000038041 0.000001208 -0.000050624 18 8 0.000043346 0.000002043 0.000174889 19 8 0.000816417 0.000002674 0.000642495 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063647 RMS 0.000257431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004738546 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.54997 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.873110 -0.728875 0.512468 2 6 0 -1.908031 -1.416518 -0.127367 3 6 0 -0.820441 -0.744430 -0.859119 4 6 0 -0.820233 0.743974 -0.859343 5 6 0 -1.907640 1.416587 -0.127800 6 6 0 -2.872910 0.729407 0.512244 7 1 0 0.129729 -2.552212 -1.488974 8 1 0 -3.677749 -1.228636 1.050319 9 1 0 -1.893880 -2.506688 -0.132628 10 6 0 0.120128 -1.471908 -1.485383 11 6 0 0.120543 1.471002 -1.485818 12 1 0 -1.893185 2.506752 -0.133393 13 1 0 -3.677411 1.229555 1.049941 14 16 0 2.000518 -0.000339 0.679541 15 1 0 0.130445 2.551305 -1.489733 16 1 0 0.935237 1.045401 -2.055345 17 1 0 0.934932 -1.046696 -2.055041 18 8 0 3.155631 0.000388 -0.122123 19 8 0 1.637269 0.000939 2.035923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346707 0.000000 3 C 2.468794 1.473098 0.000000 4 C 2.874971 2.527216 1.488404 0.000000 5 C 2.438254 2.833105 2.527217 1.473098 0.000000 6 C 1.458282 2.438255 2.874972 2.468795 1.346706 7 H 4.043188 2.701155 2.137198 3.487651 4.664229 8 H 1.089261 2.134045 3.470536 3.962752 3.393885 9 H 2.129708 1.090274 2.187604 3.499662 3.923302 10 C 3.674640 2.441455 1.343912 2.487235 3.781306 11 C 4.218360 3.781306 2.487236 1.343911 2.441454 12 H 3.441899 3.923303 3.499663 2.187605 1.090275 13 H 2.184314 3.393886 3.962753 3.470537 2.134044 14 S 4.930611 4.234786 3.298326 3.298303 4.234759 15 H 4.877472 4.664230 3.487653 2.137199 2.701154 16 H 4.923944 4.226384 2.777923 2.145449 3.454730 17 H 4.603726 3.454726 2.145443 2.777912 4.226374 18 O 6.105755 5.258166 4.111819 4.111435 5.257600 19 O 4.816333 4.388411 3.870036 3.869622 4.387726 6 7 8 9 10 6 C 0.000000 7 H 4.877472 0.000000 8 H 2.184313 4.764111 0.000000 9 H 3.441899 2.436542 2.492984 0.000000 10 C 4.218361 1.080353 4.573055 2.637601 0.000000 11 C 3.674639 4.023226 5.305380 4.659510 2.942910 12 H 2.129709 5.614526 4.305690 5.013439 4.659510 13 H 1.089261 5.936512 2.458191 4.305690 5.305381 14 S 4.930600 3.835931 5.821418 4.701886 3.223085 15 H 4.043187 5.103517 5.936510 5.614527 4.023228 16 H 4.603732 3.729939 6.007998 4.931336 2.706678 17 H 4.923936 1.798712 5.563559 3.718793 1.081306 18 O 6.105505 4.188094 7.041321 5.637650 3.638737 19 O 4.816012 4.606099 5.543707 4.843533 4.107382 11 12 13 14 15 11 C 0.000000 12 H 2.637599 0.000000 13 H 4.573054 2.492984 0.000000 14 S 3.223031 4.701839 5.821401 0.000000 15 H 1.080355 2.436539 4.764109 3.835859 0.000000 16 H 1.081307 3.718793 5.563563 3.115766 1.798709 17 H 2.706667 4.931325 6.007990 3.115811 3.729930 18 O 3.637874 5.636713 7.040955 1.406041 4.186799 19 O 4.106604 4.842431 5.543237 1.404180 4.604903 16 17 18 19 16 H 0.000000 17 H 2.092097 0.000000 18 O 3.124027 3.124749 0.000000 19 O 4.280446 4.280981 2.638671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625640 0.6064990 0.6000200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6741003625 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 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) = -0.117164697936E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035422 -0.000005686 0.000075340 2 6 -0.000107020 0.000008551 -0.000113449 3 6 -0.000230884 -0.000005279 -0.000307519 4 6 -0.000230684 0.000005021 -0.000307208 5 6 -0.000106812 -0.000008642 -0.000113302 6 6 0.000035481 0.000005672 0.000075372 7 1 -0.000029886 0.000000783 -0.000042748 8 1 0.000015460 0.000001299 0.000016781 9 1 -0.000009732 0.000000921 -0.000011307 10 6 -0.000348729 0.000008922 -0.000473275 11 6 -0.000347945 -0.000009176 -0.000472372 12 1 -0.000009705 -0.000000928 -0.000011291 13 1 0.000015462 -0.000001294 0.000016780 14 16 0.000593200 -0.000004318 0.001027148 15 1 -0.000029787 -0.000000800 -0.000042632 16 1 -0.000036914 -0.000001020 -0.000048384 17 1 -0.000036993 0.000000993 -0.000048471 18 8 0.000034701 0.000002161 0.000163730 19 8 0.000795364 0.000002820 0.000616807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027148 RMS 0.000248169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004843445 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.79428 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.872484 -0.728878 0.514298 2 6 0 -1.910438 -1.416513 -0.130091 3 6 0 -0.825855 -0.744424 -0.866313 4 6 0 -0.825641 0.743963 -0.866530 5 6 0 -1.910043 1.416579 -0.130521 6 6 0 -2.872282 0.729410 0.514075 7 1 0 0.121467 -2.552096 -1.500878 8 1 0 -3.674712 -1.228628 1.055739 9 1 0 -1.896559 -2.506681 -0.135794 10 6 0 0.112037 -1.471825 -1.496598 11 6 0 0.112470 1.470913 -1.497010 12 1 0 -1.895857 2.506742 -0.136554 13 1 0 -3.674372 1.229548 1.055361 14 16 0 2.005720 -0.000380 0.688490 15 1 0 0.122210 2.551181 -1.501604 16 1 0 0.925472 1.044909 -2.068626 17 1 0 0.925146 -1.046212 -2.068350 18 8 0 3.156422 0.000428 -0.119475 19 8 0 1.651222 0.000991 2.047213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346704 0.000000 3 C 2.468809 1.473108 0.000000 4 C 2.874981 2.527209 1.488387 0.000000 5 C 2.438252 2.833092 2.527209 1.473108 0.000000 6 C 1.458288 2.438253 2.874982 2.468810 1.346704 7 H 4.043365 2.701341 2.137235 3.487609 4.664257 8 H 1.089256 2.134047 3.470551 3.962756 3.393876 9 H 2.129702 1.090271 2.187604 3.499646 3.923287 10 C 3.674648 2.441476 1.343880 2.487156 3.781250 11 C 4.218340 3.781250 2.487157 1.343880 2.441475 12 H 3.441896 3.923288 3.499647 2.187605 1.090272 13 H 2.184309 3.393877 3.962757 3.470551 2.134047 14 S 4.935375 4.244031 3.314941 3.314927 4.244025 15 H 4.877586 4.664258 3.487611 2.137236 2.701340 16 H 4.923646 4.225980 2.777484 2.145227 3.454639 17 H 4.603560 3.454635 2.145221 2.777472 4.225969 18 O 6.105838 5.261264 4.119600 4.119194 5.260672 19 O 4.831817 4.408559 3.896176 3.895736 4.407836 6 7 8 9 10 6 C 0.000000 7 H 4.877587 0.000000 8 H 2.184309 4.764330 0.000000 9 H 3.441896 2.436790 2.492991 0.000000 10 C 4.218341 1.080320 4.573078 2.637645 0.000000 11 C 3.674647 4.023020 5.305355 4.659437 2.942738 12 H 2.129703 5.614519 4.305680 5.013423 4.659437 13 H 1.089255 5.936631 2.458176 4.305680 5.305356 14 S 4.935374 3.854218 5.823296 4.710496 3.244348 15 H 4.043364 5.103277 5.936630 5.614519 4.023022 16 H 4.603566 3.729237 6.007689 4.930871 2.706076 17 H 4.923638 1.798780 5.563443 3.718838 1.081292 18 O 6.105577 4.199357 7.039609 5.640787 3.651339 19 O 4.831480 4.631129 5.555228 4.862169 4.134836 11 12 13 14 15 11 C 0.000000 12 H 2.637643 0.000000 13 H 4.573076 2.492991 0.000000 14 S 3.244303 4.710483 5.823295 0.000000 15 H 1.080322 2.436786 4.764328 3.854164 0.000000 16 H 1.081294 3.718838 5.563448 3.140263 1.798777 17 H 2.706065 4.930859 6.007680 3.140313 3.729228 18 O 3.650420 5.639807 7.039227 1.406031 4.197983 19 O 4.133998 4.861007 5.554735 1.404208 4.629843 16 17 18 19 16 H 0.000000 17 H 2.091121 0.000000 18 O 3.141221 3.141999 0.000000 19 O 4.307738 4.308326 2.638213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532453 0.6048703 0.5970397 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3829983680 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= -0.01 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) = -0.118264959004E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031780 -0.000005426 0.000067867 2 6 -0.000103322 0.000008283 -0.000109409 3 6 -0.000222417 -0.000005252 -0.000294470 4 6 -0.000222210 0.000004998 -0.000294150 5 6 -0.000103112 -0.000008372 -0.000109247 6 6 0.000031840 0.000005411 0.000067905 7 1 -0.000028781 0.000000710 -0.000040669 8 1 0.000014581 0.000001248 0.000015491 9 1 -0.000009328 0.000000886 -0.000010778 10 6 -0.000336467 0.000008462 -0.000452385 11 6 -0.000335644 -0.000008701 -0.000451443 12 1 -0.000009298 -0.000000893 -0.000010760 13 1 0.000014583 -0.000001243 0.000015491 14 16 0.000575721 -0.000004623 0.000993067 15 1 -0.000028680 -0.000000726 -0.000040553 16 1 -0.000035895 -0.000000844 -0.000046333 17 1 -0.000035979 0.000000819 -0.000046426 18 8 0.000026856 0.000002288 0.000154098 19 8 0.000775772 0.000002975 0.000592703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993067 RMS 0.000239578 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004972002 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.03860 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.871912 -0.728881 0.516018 2 6 0 -1.912856 -1.416507 -0.132817 3 6 0 -0.831274 -0.744417 -0.873460 4 6 0 -0.831054 0.743951 -0.873669 5 6 0 -1.912455 1.416571 -0.133243 6 6 0 -2.871708 0.729412 0.515795 7 1 0 0.113214 -2.551989 -1.512633 8 1 0 -3.671756 -1.228619 1.060974 9 1 0 -1.899232 -2.506673 -0.138929 10 6 0 0.103943 -1.471751 -1.507723 11 6 0 0.104396 1.470831 -1.508110 12 1 0 -1.898521 2.506732 -0.139683 13 1 0 -3.671415 1.229542 1.060595 14 16 0 2.010949 -0.000425 0.697462 15 1 0 0.113985 2.551067 -1.513323 16 1 0 0.915661 1.044457 -2.081890 17 1 0 0.915312 -1.045767 -2.081644 18 8 0 3.157115 0.000472 -0.116911 19 8 0 1.665335 0.001048 2.058502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346702 0.000000 3 C 2.468824 1.473118 0.000000 4 C 2.874990 2.527199 1.488368 0.000000 5 C 2.438250 2.833078 2.527200 1.473118 0.000000 6 C 1.458293 2.438251 2.874991 2.468825 1.346702 7 H 4.043529 2.701512 2.137269 3.487569 4.664281 8 H 1.089250 2.134050 3.470566 3.962760 3.393866 9 H 2.129696 1.090268 2.187605 3.499629 3.923270 10 C 3.674656 2.441495 1.343851 2.487082 3.781198 11 C 4.218321 3.781198 2.487083 1.343851 2.441494 12 H 3.441892 3.923271 3.499630 2.187606 1.090269 13 H 2.184305 3.393867 3.962761 3.470566 2.134050 14 S 4.940233 4.253339 3.331599 3.331595 4.253357 15 H 4.877691 4.664282 3.487571 2.137270 2.701511 16 H 4.923369 4.225605 2.777077 2.145021 3.454553 17 H 4.603404 3.454549 2.145014 2.777064 4.225593 18 O 6.105877 5.264285 4.127284 4.126856 5.263663 19 O 4.847542 4.428859 3.922394 3.921924 4.428096 6 7 8 9 10 6 C 0.000000 7 H 4.877692 0.000000 8 H 2.184304 4.764532 0.000000 9 H 3.441892 2.437017 2.492997 0.000000 10 C 4.218323 1.080289 4.573098 2.637683 0.000000 11 C 3.674655 4.022832 5.305332 4.659368 2.942582 12 H 2.129697 5.614510 4.305669 5.013404 4.659369 13 H 1.089250 5.936741 2.458161 4.305669 5.305334 14 S 4.940243 3.872518 5.825267 4.719146 3.265626 15 H 4.043527 5.103056 5.936739 5.614511 4.022834 16 H 4.603411 3.728592 6.007401 4.930440 2.705523 17 H 4.923360 1.798844 5.563334 3.718876 1.081280 18 O 6.105603 4.210515 7.037867 5.643838 3.663831 19 O 4.847187 4.656188 5.567018 4.880932 4.162336 11 12 13 14 15 11 C 0.000000 12 H 2.637681 0.000000 13 H 4.573097 2.492997 0.000000 14 S 3.265591 4.719173 5.825284 0.000000 15 H 1.080291 2.437013 4.764529 3.872486 0.000000 16 H 1.081281 3.718876 5.563338 3.164842 1.798840 17 H 2.705511 4.930427 6.007392 3.164899 3.728583 18 O 3.662853 5.642811 7.037468 1.406024 4.209055 19 O 4.161432 4.879706 5.566499 1.404237 4.654805 16 17 18 19 16 H 0.000000 17 H 2.090224 0.000000 18 O 3.158348 3.159189 0.000000 19 O 4.335153 4.335800 2.637770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441126 0.6032139 0.5940658 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0937715356 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 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) = -0.119325870407E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028620 -0.000005189 0.000061232 2 6 -0.000099949 0.000008040 -0.000105777 3 6 -0.000214557 -0.000005197 -0.000282428 4 6 -0.000214348 0.000004944 -0.000282092 5 6 -0.000099731 -0.000008124 -0.000105606 6 6 0.000028682 0.000005172 0.000061277 7 1 -0.000027737 0.000000652 -0.000038753 8 1 0.000013802 0.000001204 0.000014337 9 1 -0.000008964 0.000000856 -0.000010314 10 6 -0.000324833 0.000008083 -0.000432897 11 6 -0.000323972 -0.000008304 -0.000431917 12 1 -0.000008933 -0.000000862 -0.000010292 13 1 0.000013806 -0.000001201 0.000014339 14 16 0.000558775 -0.000004940 0.000960894 15 1 -0.000027632 -0.000000666 -0.000038632 16 1 -0.000034896 -0.000000703 -0.000044379 17 1 -0.000034990 0.000000676 -0.000044477 18 8 0.000019607 0.000002423 0.000145649 19 8 0.000757249 0.000003136 0.000569836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960894 RMS 0.000231507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005120869 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.28291 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.871389 -0.728883 0.517635 2 6 0 -1.915285 -1.416500 -0.135550 3 6 0 -0.836697 -0.744409 -0.880563 4 6 0 -0.836470 0.743938 -0.880765 5 6 0 -1.914879 1.416561 -0.135971 6 6 0 -2.871183 0.729414 0.517413 7 1 0 0.104972 -2.551889 -1.524246 8 1 0 -3.668873 -1.228611 1.066038 9 1 0 -1.901902 -2.506663 -0.142042 10 6 0 0.095850 -1.471682 -1.518760 11 6 0 0.096323 1.470755 -1.519121 12 1 0 -1.901182 2.506720 -0.142789 13 1 0 -3.668529 1.229535 1.065659 14 16 0 2.016200 -0.000474 0.706455 15 1 0 0.105775 2.550960 -1.524896 16 1 0 0.905815 1.044038 -2.095124 17 1 0 0.905441 -1.045356 -2.094910 18 8 0 3.157712 0.000520 -0.114422 19 8 0 1.679606 0.001111 2.069785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.468839 1.473127 0.000000 4 C 2.874999 2.527189 1.488347 0.000000 5 C 2.438246 2.833062 2.527189 1.473128 0.000000 6 C 1.458297 2.438247 2.875000 2.468840 1.346700 7 H 4.043680 2.701671 2.137300 3.487529 4.664301 8 H 1.089245 2.134053 3.470580 3.962764 3.393856 9 H 2.129691 1.090265 2.187605 3.499610 3.923251 10 C 3.674664 2.441512 1.343825 2.487012 3.781148 11 C 4.218305 3.781148 2.487013 1.343824 2.441510 12 H 3.441887 3.923252 3.499611 2.187606 1.090266 13 H 2.184300 3.393857 3.962765 3.470580 2.134053 14 S 4.945175 4.262708 3.348296 3.348304 4.262751 15 H 4.877787 4.664302 3.487532 2.137302 2.701669 16 H 4.923111 4.225256 2.776698 2.144827 3.454471 17 H 4.603259 3.454467 2.144820 2.776684 4.225244 18 O 6.105864 5.267228 4.134876 4.134421 5.266575 19 O 4.863498 4.449311 3.948688 3.948186 4.448503 6 7 8 9 10 6 C 0.000000 7 H 4.877789 0.000000 8 H 2.184299 4.764718 0.000000 9 H 3.441887 2.437227 2.493003 0.000000 10 C 4.218306 1.080260 4.573117 2.637717 0.000000 11 C 3.674663 4.022657 5.305311 4.659303 2.942437 12 H 2.129691 5.614499 4.305658 5.013384 4.659304 13 H 1.089245 5.936841 2.458146 4.305658 5.305312 14 S 4.945198 3.890827 5.827321 4.727838 3.286910 15 H 4.043679 5.102850 5.936840 5.614500 4.022659 16 H 4.603266 3.727995 6.007133 4.930039 2.705011 17 H 4.923102 1.798903 5.563230 3.718910 1.081268 18 O 6.105577 4.221566 7.036086 5.646807 3.676214 19 O 4.863123 4.681275 5.579064 4.899828 4.189876 11 12 13 14 15 11 C 0.000000 12 H 2.637714 0.000000 13 H 4.573115 2.493003 0.000000 14 S 3.286887 4.727908 5.827357 0.000000 15 H 1.080262 2.437222 4.764715 3.890819 0.000000 16 H 1.081270 3.718909 5.563235 3.189483 1.798899 17 H 2.704999 4.930025 6.007123 3.189547 3.727985 18 O 3.675170 5.645728 7.035669 1.406019 4.220012 19 O 4.188900 4.898531 5.578516 1.404268 4.679787 16 17 18 19 16 H 0.000000 17 H 2.089394 0.000000 18 O 3.175398 3.176305 0.000000 19 O 4.362673 4.363383 2.637339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351650 0.6015309 0.5910992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8065010608 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000370 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 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) = -0.120349705123E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9996 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.67D-09 Max=6.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025869 -0.000004998 0.000055273 2 6 -0.000096825 0.000007818 -0.000102451 3 6 -0.000207140 -0.000005144 -0.000271147 4 6 -0.000206921 0.000004893 -0.000270792 5 6 -0.000096596 -0.000007900 -0.000102262 6 6 0.000025928 0.000004979 0.000055323 7 1 -0.000026737 0.000000605 -0.000036969 8 1 0.000013104 0.000001164 0.000013289 9 1 -0.000008636 0.000000830 -0.000009905 10 6 -0.000313665 0.000007775 -0.000414511 11 6 -0.000312761 -0.000007983 -0.000413488 12 1 -0.000008603 -0.000000835 -0.000009883 13 1 0.000013107 -0.000001161 0.000013291 14 16 0.000542159 -0.000005292 0.000930189 15 1 -0.000026626 -0.000000618 -0.000036842 16 1 -0.000033907 -0.000000583 -0.000042499 17 1 -0.000034003 0.000000559 -0.000042598 18 8 0.000012788 0.000002571 0.000138089 19 8 0.000739464 0.000003319 0.000547894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930189 RMS 0.000223827 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005293226 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.52723 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.870909 -0.728885 0.519155 2 6 0 -1.917727 -1.416493 -0.138292 3 6 0 -0.842125 -0.744401 -0.887626 4 6 0 -0.841890 0.743925 -0.887819 5 6 0 -1.917314 1.416551 -0.138708 6 6 0 -2.870701 0.729416 0.518935 7 1 0 0.096744 -2.551796 -1.535723 8 1 0 -3.666054 -1.228603 1.070943 9 1 0 -1.904574 -2.506654 -0.145143 10 6 0 0.087759 -1.471617 -1.529709 11 6 0 0.088256 1.470684 -1.530041 12 1 0 -1.903843 2.506708 -0.145882 13 1 0 -3.665708 1.229529 1.070564 14 16 0 2.021469 -0.000529 0.715466 15 1 0 0.097582 2.550860 -1.536331 16 1 0 0.895944 1.043647 -2.108316 17 1 0 0.895543 -1.044972 -2.108137 18 8 0 3.158210 0.000573 -0.112002 19 8 0 1.694036 0.001180 2.081059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346699 0.000000 3 C 2.468854 1.473136 0.000000 4 C 2.875007 2.527177 1.488326 0.000000 5 C 2.438242 2.833044 2.527177 1.473137 0.000000 6 C 1.458301 2.438243 2.875008 2.468855 1.346698 7 H 4.043822 2.701818 2.137330 3.487490 4.664318 8 H 1.089240 2.134057 3.470594 3.962767 3.393846 9 H 2.129685 1.090262 2.187605 3.499590 3.923231 10 C 3.674672 2.441527 1.343800 2.486945 3.781101 11 C 4.218289 3.781100 2.486946 1.343800 2.441526 12 H 3.441882 3.923232 3.499591 2.187606 1.090263 13 H 2.184295 3.393848 3.962768 3.470595 2.134056 14 S 4.950193 4.272133 3.365029 3.365050 4.272206 15 H 4.877877 4.664319 3.487493 2.137332 2.701817 16 H 4.922870 4.224929 2.776343 2.144647 3.454393 17 H 4.603122 3.454389 2.144639 2.776329 4.224916 18 O 6.105796 5.270095 4.142373 4.141891 5.269407 19 O 4.879678 4.469915 3.975059 3.974522 4.469060 6 7 8 9 10 6 C 0.000000 7 H 4.877879 0.000000 8 H 2.184293 4.764892 0.000000 9 H 3.441882 2.437422 2.493008 0.000000 10 C 4.218291 1.080232 4.573135 2.637748 0.000000 11 C 3.674671 4.022492 5.305291 4.659241 2.942301 12 H 2.129686 5.614487 4.305647 5.013362 4.659241 13 H 1.089240 5.936935 2.458133 4.305648 5.305293 14 S 4.950230 3.909140 5.829447 4.736573 3.308194 15 H 4.043820 5.102656 5.936933 5.614488 4.022495 16 H 4.603130 3.727437 6.006882 4.929663 2.704534 17 H 4.922860 1.798959 5.563132 3.718939 1.081258 18 O 6.105494 4.232510 7.034260 5.649696 3.688483 19 O 4.879281 4.706393 5.591356 4.918861 4.217452 11 12 13 14 15 11 C 0.000000 12 H 2.637745 0.000000 13 H 4.573133 2.493009 0.000000 14 S 3.308184 4.736691 5.829505 0.000000 15 H 1.080235 2.437417 4.764889 3.909159 0.000000 16 H 1.081259 3.718938 5.563137 3.214165 1.798955 17 H 2.704521 4.929649 6.006871 3.214235 3.727427 18 O 3.687367 5.648561 7.033822 1.406017 4.230853 19 O 4.216398 4.917486 5.590778 1.404301 4.704790 16 17 18 19 16 H 0.000000 17 H 2.088620 0.000000 18 O 3.192353 3.193334 0.000000 19 O 4.390279 4.391058 2.636915 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264017 0.5998224 0.5881412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5212645387 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= -0.01 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) = -0.121338144374E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023436 -0.000004844 0.000049849 2 6 -0.000093864 0.000007614 -0.000099325 3 6 -0.000200033 -0.000005078 -0.000260453 4 6 -0.000199808 0.000004839 -0.000260082 5 6 -0.000093627 -0.000007695 -0.000099115 6 6 0.000023499 0.000004821 0.000049901 7 1 -0.000025769 0.000000566 -0.000035285 8 1 0.000012466 0.000001129 0.000012321 9 1 -0.000008339 0.000000806 -0.000009543 10 6 -0.000302801 0.000007506 -0.000396945 11 6 -0.000301847 -0.000007702 -0.000395874 12 1 -0.000008305 -0.000000812 -0.000009518 13 1 0.000012468 -0.000001124 0.000012325 14 16 0.000525705 -0.000005658 0.000900558 15 1 -0.000025647 -0.000000581 -0.000035151 16 1 -0.000032917 -0.000000485 -0.000040680 17 1 -0.000033015 0.000000463 -0.000040784 18 8 0.000006252 0.000002726 0.000131184 19 8 0.000722147 0.000003510 0.000526617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900558 RMS 0.000216426 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005493017 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 9.77154 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.870471 -0.728886 0.520584 2 6 0 -1.920182 -1.416485 -0.141046 3 6 0 -0.847557 -0.744392 -0.894652 4 6 0 -0.847313 0.743911 -0.894835 5 6 0 -1.919763 1.416541 -0.141457 6 6 0 -2.870261 0.729417 0.520365 7 1 0 0.088534 -2.551707 -1.547070 8 1 0 -3.663295 -1.228596 1.075699 9 1 0 -1.907250 -2.506644 -0.148238 10 6 0 0.079675 -1.471556 -1.540570 11 6 0 0.080197 1.470616 -1.540870 12 1 0 -1.906509 2.506695 -0.148968 13 1 0 -3.662947 1.229523 1.075319 14 16 0 2.026752 -0.000590 0.724495 15 1 0 0.089409 2.550764 -1.547632 16 1 0 0.886056 1.043280 -2.121453 17 1 0 0.885625 -1.044613 -2.121312 18 8 0 3.158605 0.000632 -0.109647 19 8 0 1.708625 0.001255 2.092323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468869 1.473145 0.000000 4 C 2.875015 2.527164 1.488303 0.000000 5 C 2.438238 2.833026 2.527164 1.473145 0.000000 6 C 1.458304 2.438239 2.875016 2.468870 1.346697 7 H 4.043955 2.701957 2.137359 3.487451 4.664332 8 H 1.089235 2.134060 3.470608 3.962769 3.393836 9 H 2.129680 1.090259 2.187605 3.499569 3.923210 10 C 3.674680 2.441542 1.343777 2.486881 3.781055 11 C 4.218275 3.781054 2.486882 1.343777 2.441541 12 H 3.441876 3.923212 3.499570 2.187606 1.090261 13 H 2.184289 3.393838 3.962771 3.470608 2.134060 14 S 4.955279 4.281613 3.381794 3.381829 4.281719 15 H 4.877962 4.664333 3.487455 2.137360 2.701955 16 H 4.922644 4.224621 2.776009 2.144477 3.454320 17 H 4.602994 3.454316 2.144469 2.775994 4.224608 18 O 6.105664 5.272882 4.149773 4.149261 5.272156 19 O 4.896078 4.490675 4.001508 4.000933 4.489766 6 7 8 9 10 6 C 0.000000 7 H 4.877963 0.000000 8 H 2.184288 4.765056 0.000000 9 H 3.441876 2.437605 2.493014 0.000000 10 C 4.218277 1.080207 4.573152 2.637777 0.000000 11 C 3.674679 4.022336 5.305272 4.659180 2.942172 12 H 2.129681 5.614474 4.305637 5.013339 4.659181 13 H 1.089235 5.937023 2.458119 4.305637 5.305274 14 S 4.955332 3.927454 5.831636 4.745350 3.329470 15 H 4.043954 5.102471 5.937021 5.614475 4.022338 16 H 4.603002 3.726914 6.006646 4.929310 2.704085 17 H 4.922634 1.799011 5.563039 3.718966 1.081248 18 O 6.105347 4.243342 7.032380 5.652504 3.700633 19 O 4.895657 4.731542 5.603890 4.938038 4.245063 11 12 13 14 15 11 C 0.000000 12 H 2.637774 0.000000 13 H 4.573150 2.493015 0.000000 14 S 3.329475 4.745520 5.831719 0.000000 15 H 1.080209 2.437599 4.765053 3.927502 0.000000 16 H 1.081250 3.718965 5.563045 3.238869 1.799007 17 H 2.704071 4.929295 6.006635 3.238946 3.726903 18 O 3.699438 5.651308 7.031920 1.406017 4.241573 19 O 4.243923 4.936578 5.603278 1.404336 4.729812 16 17 18 19 16 H 0.000000 17 H 2.087893 0.000000 18 O 3.209198 3.210259 0.000000 19 O 4.417956 4.418810 2.636497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178219 0.5980892 0.5851927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2381352266 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000374 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 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) = -0.122292377608E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021257 -0.000004689 0.000044857 2 6 -0.000091048 0.000007421 -0.000096392 3 6 -0.000193109 -0.000005017 -0.000250139 4 6 -0.000192870 0.000004772 -0.000249741 5 6 -0.000090796 -0.000007497 -0.000096167 6 6 0.000021322 0.000004665 0.000044922 7 1 -0.000024820 0.000000537 -0.000033679 8 1 0.000011877 0.000001096 0.000011423 9 1 -0.000008055 0.000000785 -0.000009200 10 6 -0.000292120 0.000007279 -0.000380006 11 6 -0.000291118 -0.000007458 -0.000378886 12 1 -0.000008020 -0.000000790 -0.000009174 13 1 0.000011880 -0.000001093 0.000011427 14 16 0.000509292 -0.000006042 0.000871688 15 1 -0.000024696 -0.000000547 -0.000033540 16 1 -0.000031908 -0.000000402 -0.000038899 17 1 -0.000032014 0.000000381 -0.000039006 18 8 -0.000000136 0.000002887 0.000124773 19 8 0.000705083 0.000003714 0.000505740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871688 RMS 0.000209216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005718782 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.01585 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.870071 -0.728888 0.521925 2 6 0 -1.922652 -1.416477 -0.143816 3 6 0 -0.852992 -0.744382 -0.901641 4 6 0 -0.852740 0.743897 -0.901813 5 6 0 -1.922225 1.416530 -0.144220 6 6 0 -2.869859 0.729418 0.521708 7 1 0 0.080343 -2.551621 -1.558291 8 1 0 -3.660593 -1.228589 1.080311 9 1 0 -1.909935 -2.506633 -0.151333 10 6 0 0.071601 -1.471497 -1.551342 11 6 0 0.072150 1.470550 -1.551608 12 1 0 -1.909182 2.506682 -0.152053 13 1 0 -3.660243 1.229518 1.079931 14 16 0 2.032045 -0.000658 0.733542 15 1 0 0.081258 2.550672 -1.558803 16 1 0 0.876161 1.042933 -2.134524 17 1 0 0.875699 -1.044273 -2.134424 18 8 0 3.158891 0.000696 -0.107358 19 8 0 1.723375 0.001338 2.103573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468883 1.473153 0.000000 4 C 2.875022 2.527150 1.488279 0.000000 5 C 2.438233 2.833007 2.527150 1.473154 0.000000 6 C 1.458306 2.438235 2.875023 2.468884 1.346697 7 H 4.044082 2.702088 2.137386 3.487413 4.664344 8 H 1.089230 2.134064 3.470621 3.962771 3.393826 9 H 2.129675 1.090257 2.187605 3.499547 3.923189 10 C 3.674689 2.441557 1.343756 2.486818 3.781010 11 C 4.218261 3.781009 2.486819 1.343756 2.441555 12 H 3.441870 3.923191 3.499548 2.187606 1.090258 13 H 2.184284 3.393828 3.962773 3.470621 2.134064 14 S 4.960428 4.291145 3.398586 3.398637 4.291287 15 H 4.878041 4.664345 3.487416 2.137387 2.702086 16 H 4.922431 4.224330 2.775693 2.144318 3.454251 17 H 4.602874 3.454247 2.144309 2.775677 4.224316 18 O 6.105463 5.275584 4.157071 4.156524 5.274817 19 O 4.912696 4.511592 4.028036 4.027420 4.510625 6 7 8 9 10 6 C 0.000000 7 H 4.878043 0.000000 8 H 2.184282 4.765211 0.000000 9 H 3.441870 2.437778 2.493020 0.000000 10 C 4.218264 1.080182 4.573169 2.637805 0.000000 11 C 3.674688 4.022185 5.305254 4.659122 2.942047 12 H 2.129676 5.614459 4.305626 5.013316 4.659122 13 H 1.089230 5.937105 2.458106 4.305626 5.305256 14 S 4.960499 3.945764 5.833883 4.754169 3.350731 15 H 4.044080 5.102294 5.937103 5.614460 4.022188 16 H 4.602882 3.726418 6.006423 4.928975 2.703660 17 H 4.922420 1.799061 5.562952 3.718992 1.081239 18 O 6.105128 4.254056 7.030439 5.655230 3.712654 19 O 4.912249 4.756722 5.616662 4.957364 4.272705 11 12 13 14 15 11 C 0.000000 12 H 2.637802 0.000000 13 H 4.573167 2.493021 0.000000 14 S 3.350753 4.754398 5.833992 0.000000 15 H 1.080185 2.437772 4.765207 3.945846 0.000000 16 H 1.081241 3.718990 5.562958 3.263579 1.799056 17 H 2.703646 4.928959 6.006411 3.263663 3.726407 18 O 3.711374 5.653966 7.029954 1.406021 4.252164 19 O 4.271472 4.955811 5.616014 1.404375 4.754856 16 17 18 19 16 H 0.000000 17 H 2.087206 0.000000 18 O 3.225914 3.227061 0.000000 19 O 4.445690 4.446625 2.636081 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094250 0.5963324 0.5822548 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9571871782 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= -0.01 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) = -0.123213195067E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.51D-09 Max=6.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019265 -0.000004556 0.000040210 2 6 -0.000088305 0.000007236 -0.000093552 3 6 -0.000186299 -0.000004931 -0.000240109 4 6 -0.000186050 0.000004692 -0.000239679 5 6 -0.000088039 -0.000007311 -0.000093316 6 6 0.000019336 0.000004528 0.000040285 7 1 -0.000023878 0.000000511 -0.000032128 8 1 0.000011322 0.000001065 0.000010575 9 1 -0.000007786 0.000000764 -0.000008881 10 6 -0.000281515 0.000007061 -0.000363502 11 6 -0.000280463 -0.000007226 -0.000362338 12 1 -0.000007749 -0.000000771 -0.000008854 13 1 0.000011324 -0.000001064 0.000010579 14 16 0.000492794 -0.000006428 0.000843276 15 1 -0.000023751 -0.000000520 -0.000031983 16 1 -0.000030877 -0.000000332 -0.000037148 17 1 -0.000030989 0.000000313 -0.000037262 18 8 -0.000006406 0.000003048 0.000118659 19 8 0.000688067 0.000003920 0.000485168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843276 RMS 0.000202122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005963274 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.26017 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869709 -0.728889 0.523179 2 6 0 -1.925136 -1.416468 -0.146604 3 6 0 -0.858430 -0.744373 -0.908593 4 6 0 -0.858168 0.743882 -0.908755 5 6 0 -1.924701 1.416520 -0.147000 6 6 0 -2.869494 0.729419 0.522964 7 1 0 0.072175 -2.551539 -1.569389 8 1 0 -3.657946 -1.228581 1.084784 9 1 0 -1.912629 -2.506622 -0.154434 10 6 0 0.063541 -1.471440 -1.562023 11 6 0 0.064120 1.470486 -1.562252 12 1 0 -1.911863 2.506669 -0.155143 13 1 0 -3.657593 1.229512 1.084405 14 16 0 2.037345 -0.000732 0.742605 15 1 0 0.073134 2.550583 -1.569847 16 1 0 0.866270 1.042603 -2.147518 17 1 0 0.865772 -1.043950 -2.147462 18 8 0 3.159063 0.000766 -0.105133 19 8 0 1.738290 0.001429 2.114810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468897 1.473161 0.000000 4 C 2.875028 2.527135 1.488255 0.000000 5 C 2.438228 2.832988 2.527135 1.473161 0.000000 6 C 1.458308 2.438230 2.875029 2.468898 1.346696 7 H 4.044202 2.702213 2.137411 3.487374 4.664353 8 H 1.089225 2.134068 3.470634 3.962772 3.393816 9 H 2.129671 1.090254 2.187605 3.499524 3.923168 10 C 3.674698 2.441571 1.343737 2.486757 3.780966 11 C 4.218248 3.780966 2.486758 1.343736 2.441569 12 H 3.441863 3.923169 3.499526 2.187606 1.090256 13 H 2.184278 3.393818 3.962774 3.470634 2.134067 14 S 4.965635 4.300727 3.415402 3.415470 4.300908 15 H 4.878116 4.664354 3.487378 2.137413 2.702210 16 H 4.922229 4.224054 2.775393 2.144168 3.454187 17 H 4.602760 3.454182 2.144158 2.775376 4.224039 18 O 6.105183 5.278196 4.164256 4.163674 5.277383 19 O 4.929534 4.532672 4.054644 4.053983 4.531641 6 7 8 9 10 6 C 0.000000 7 H 4.878118 0.000000 8 H 2.184277 4.765359 0.000000 9 H 3.441863 2.437942 2.493026 0.000000 10 C 4.218251 1.080159 4.573186 2.637832 0.000000 11 C 3.674696 4.022039 5.305236 4.659064 2.941925 12 H 2.129672 5.614443 4.305615 5.013292 4.659065 13 H 1.089224 5.937183 2.458094 4.305615 5.305239 14 S 4.965725 3.964067 5.836183 4.763030 3.371972 15 H 4.044200 5.102122 5.937180 5.614444 4.022042 16 H 4.602769 3.725946 6.006212 4.928657 2.703255 17 H 4.922217 1.799108 5.562870 3.719016 1.081231 18 O 6.104829 4.264644 7.028429 5.657870 3.724537 19 O 4.929058 4.781935 5.629675 4.976846 4.300375 11 12 13 14 15 11 C 0.000000 12 H 2.637829 0.000000 13 H 4.573184 2.493027 0.000000 14 S 3.372012 4.763325 5.836321 0.000000 15 H 1.080162 2.437936 4.765355 3.964186 0.000000 16 H 1.081233 3.719015 5.562876 3.288279 1.799103 17 H 2.703240 4.928640 6.006199 3.288370 3.725934 18 O 3.723164 5.656532 7.027917 1.406028 4.262618 19 O 4.299042 4.975192 5.628985 1.404416 4.779919 16 17 18 19 16 H 0.000000 17 H 2.086554 0.000000 18 O 3.242478 3.243721 0.000000 19 O 4.473467 4.474491 2.635668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012106 0.5945526 0.5793284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6784905989 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000376 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 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) = -0.124101073571E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.45D-09 Max=6.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017400 -0.000004445 0.000035811 2 6 -0.000085581 0.000007060 -0.000090732 3 6 -0.000179541 -0.000004862 -0.000230279 4 6 -0.000179279 0.000004618 -0.000229842 5 6 -0.000085311 -0.000007130 -0.000090470 6 6 0.000017469 0.000004412 0.000035895 7 1 -0.000022951 0.000000489 -0.000030634 8 1 0.000010790 0.000001037 0.000009766 9 1 -0.000007534 0.000000746 -0.000008588 10 6 -0.000270887 0.000006864 -0.000347264 11 6 -0.000269781 -0.000007013 -0.000346038 12 1 -0.000007495 -0.000000750 -0.000008555 13 1 0.000010794 -0.000001035 0.000009770 14 16 0.000476203 -0.000006868 0.000815158 15 1 -0.000022812 -0.000000498 -0.000030479 16 1 -0.000029824 -0.000000271 -0.000035424 17 1 -0.000029941 0.000000252 -0.000035538 18 8 -0.000012682 0.000003233 0.000112733 19 8 0.000670962 0.000004158 0.000464707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815158 RMS 0.000195091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006244954 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.50448 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869384 -0.728890 0.524347 2 6 0 -1.927636 -1.416460 -0.149411 3 6 0 -0.863869 -0.744362 -0.915510 4 6 0 -0.863596 0.743868 -0.915659 5 6 0 -1.927193 1.416509 -0.149799 6 6 0 -2.869166 0.729420 0.524134 7 1 0 0.064032 -2.551459 -1.580366 8 1 0 -3.655353 -1.228574 1.089119 9 1 0 -1.915336 -2.506612 -0.157545 10 6 0 0.055499 -1.471383 -1.572612 11 6 0 0.056110 1.470423 -1.572800 12 1 0 -1.914556 2.506656 -0.158241 13 1 0 -3.654998 1.229506 1.088741 14 16 0 2.042649 -0.000815 0.751687 15 1 0 0.065040 2.550497 -1.580764 16 1 0 0.856390 1.042288 -2.160423 17 1 0 0.855854 -1.043642 -2.160415 18 8 0 3.159111 0.000843 -0.102977 19 8 0 1.753376 0.001529 2.126032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468911 1.473168 0.000000 4 C 2.875033 2.527119 1.488230 0.000000 5 C 2.438223 2.832968 2.527120 1.473168 0.000000 6 C 1.458309 2.438225 2.875035 2.468911 1.346696 7 H 4.044318 2.702332 2.137436 3.487335 4.664361 8 H 1.089220 2.134072 3.470646 3.962773 3.393806 9 H 2.129667 1.090251 2.187605 3.499501 3.923146 10 C 3.674707 2.441586 1.343718 2.486697 3.780924 11 C 4.218236 3.780923 2.486698 1.343718 2.441584 12 H 3.441857 3.923148 3.499503 2.187606 1.090253 13 H 2.184272 3.393808 3.962774 3.470646 2.134071 14 S 4.970899 4.310358 3.432237 3.432325 4.310583 15 H 4.878188 4.664362 3.487339 2.137438 2.702329 16 H 4.922037 4.223791 2.775107 2.144026 3.454126 17 H 4.602653 3.454120 2.144016 2.775089 4.223774 18 O 6.104818 5.280711 4.171320 4.170697 5.279848 19 O 4.946596 4.553919 4.081335 4.080624 4.552819 6 7 8 9 10 6 C 0.000000 7 H 4.878190 0.000000 8 H 2.184271 4.765501 0.000000 9 H 3.441857 2.438099 2.493032 0.000000 10 C 4.218239 1.080137 4.573203 2.637859 0.000000 11 C 3.674706 4.021896 5.305220 4.659007 2.941806 12 H 2.129668 5.614426 4.305604 5.013268 4.659008 13 H 1.089219 5.937256 2.458081 4.305604 5.305223 14 S 4.971011 3.982358 5.838534 4.771935 3.393185 15 H 4.044315 5.101956 5.937254 5.614427 4.021900 16 H 4.602663 3.725495 6.006011 4.928354 2.702867 17 H 4.922025 1.799153 5.562793 3.719040 1.081223 18 O 6.104443 4.275095 7.026342 5.660417 3.736267 19 O 4.946089 4.807183 5.642933 4.996492 4.328074 11 12 13 14 15 11 C 0.000000 12 H 2.637855 0.000000 13 H 4.573200 2.493033 0.000000 14 S 3.393246 4.772300 5.838704 0.000000 15 H 1.080140 2.438092 4.765496 3.982518 0.000000 16 H 1.081225 3.719039 5.562799 3.312953 1.799148 17 H 2.702851 4.928335 6.005997 3.313050 3.725482 18 O 3.734791 5.658998 7.025801 1.406037 4.272922 19 O 4.326629 4.994727 5.642199 1.404460 4.805002 16 17 18 19 16 H 0.000000 17 H 2.085930 0.000000 18 O 3.258868 3.260214 0.000000 19 O 4.501273 4.502394 2.635255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4931786 0.5927506 0.5764144 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4021179298 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= -0.01 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) = -0.124956254219E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.08D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015627 -0.000004330 0.000031644 2 6 -0.000082904 0.000006882 -0.000087977 3 6 -0.000172755 -0.000004765 -0.000220521 4 6 -0.000172481 0.000004522 -0.000220048 5 6 -0.000082614 -0.000006951 -0.000087697 6 6 0.000015699 0.000004295 0.000031737 7 1 -0.000022014 0.000000471 -0.000029159 8 1 0.000010271 0.000001009 0.000008987 9 1 -0.000007280 0.000000728 -0.000008295 10 6 -0.000260214 0.000006659 -0.000331246 11 6 -0.000259045 -0.000006793 -0.000329964 12 1 -0.000007240 -0.000000732 -0.000008260 13 1 0.000010274 -0.000001009 0.000008993 14 16 0.000459449 -0.000007312 0.000787136 15 1 -0.000021870 -0.000000477 -0.000028998 16 1 -0.000028736 -0.000000218 -0.000033709 17 1 -0.000028861 0.000000201 -0.000033830 18 8 -0.000018982 0.000003419 0.000106941 19 8 0.000653676 0.000004401 0.000444267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787136 RMS 0.000188083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006554675 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.74880 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869098 -0.728891 0.525429 2 6 0 -1.930153 -1.416451 -0.152240 3 6 0 -0.869307 -0.744352 -0.922389 4 6 0 -0.869023 0.743852 -0.922524 5 6 0 -1.929701 1.416498 -0.152618 6 6 0 -2.868877 0.729420 0.525219 7 1 0 0.055920 -2.551381 -1.591221 8 1 0 -3.652817 -1.228568 1.093316 9 1 0 -1.918057 -2.506601 -0.160670 10 6 0 0.047478 -1.471328 -1.583105 11 6 0 0.048125 1.470361 -1.583248 12 1 0 -1.917262 2.506643 -0.161352 13 1 0 -3.652459 1.229501 1.092939 14 16 0 2.047954 -0.000907 0.760787 15 1 0 0.056981 2.550412 -1.591553 16 1 0 0.846533 1.041985 -2.173227 17 1 0 0.845955 -1.043347 -2.173271 18 8 0 3.159026 0.000928 -0.100893 19 8 0 1.768640 0.001639 2.137237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468923 1.473175 0.000000 4 C 2.875038 2.527103 1.488204 0.000000 5 C 2.438218 2.832949 2.527104 1.473175 0.000000 6 C 1.458310 2.438220 2.875040 2.468924 1.346696 7 H 4.044429 2.702446 2.137459 3.487296 4.664367 8 H 1.089214 2.134076 3.470657 3.962772 3.393796 9 H 2.129663 1.090249 2.187605 3.499477 3.923124 10 C 3.674717 2.441600 1.343701 2.486637 3.780881 11 C 4.218225 3.780880 2.486638 1.343701 2.441598 12 H 3.441850 3.923126 3.499479 2.187606 1.090251 13 H 2.184266 3.393799 3.962774 3.470657 2.134075 14 S 4.976219 4.320037 3.449087 3.449196 4.320310 15 H 4.878256 4.664369 3.487300 2.137461 2.702443 16 H 4.921855 4.223539 2.774833 2.143891 3.454068 17 H 4.602552 3.454063 2.143881 2.774815 4.223522 18 O 6.104358 5.283118 4.178248 4.177581 5.282201 19 O 4.963890 4.575342 4.108111 4.107345 4.574165 6 7 8 9 10 6 C 0.000000 7 H 4.878258 0.000000 8 H 2.184264 4.765637 0.000000 9 H 3.441850 2.438250 2.493038 0.000000 10 C 4.218228 1.080116 4.573220 2.637886 0.000000 11 C 3.674715 4.021757 5.305204 4.658951 2.941689 12 H 2.129664 5.614407 4.305594 5.013243 4.658952 13 H 1.089214 5.937327 2.458069 4.305594 5.305207 14 S 4.976354 4.000632 5.840934 4.780881 3.414362 15 H 4.044426 5.101793 5.937324 5.614409 4.021760 16 H 4.602562 3.725061 6.005819 4.928063 2.702495 17 H 4.921842 1.799196 5.562719 3.719064 1.081217 18 O 6.103960 4.285397 7.024172 5.662865 3.747828 19 O 4.963349 4.832465 5.656445 5.016311 4.355797 11 12 13 14 15 11 C 0.000000 12 H 2.637881 0.000000 13 H 4.573217 2.493039 0.000000 14 S 3.414446 4.781326 5.841141 0.000000 15 H 1.080120 2.438243 4.765632 4.000838 0.000000 16 H 1.081219 3.719062 5.562726 3.337585 1.799191 17 H 2.702477 4.928043 6.005805 3.337690 3.725048 18 O 3.746239 5.661356 7.023599 1.406050 4.283062 19 O 4.354231 5.014422 5.655662 1.404506 4.830104 16 17 18 19 16 H 0.000000 17 H 2.085332 0.000000 18 O 3.275056 3.276516 0.000000 19 O 4.529095 4.530322 2.634843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853295 0.5909269 0.5735134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1281416731 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 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) = -0.125778811764E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.31D-09 Max=6.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013898 -0.000004220 0.000027639 2 6 -0.000080220 0.000006704 -0.000085208 3 6 -0.000165924 -0.000004671 -0.000210816 4 6 -0.000165638 0.000004428 -0.000210316 5 6 -0.000079913 -0.000006771 -0.000084906 6 6 0.000013974 0.000004180 0.000027743 7 1 -0.000021077 0.000000453 -0.000027713 8 1 0.000009759 0.000000981 0.000008234 9 1 -0.000007032 0.000000709 -0.000008008 10 6 -0.000249433 0.000006456 -0.000315340 11 6 -0.000248197 -0.000006576 -0.000313993 12 1 -0.000006989 -0.000000713 -0.000007972 13 1 0.000009762 -0.000000981 0.000008242 14 16 0.000442546 -0.000007774 0.000759122 15 1 -0.000020925 -0.000000458 -0.000027544 16 1 -0.000027619 -0.000000170 -0.000032006 17 1 -0.000027750 0.000000155 -0.000032133 18 8 -0.000025348 0.000003612 0.000101219 19 8 0.000636127 0.000004657 0.000423755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759122 RMS 0.000181071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006906177 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 10.99311 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868853 -0.728891 0.526422 2 6 0 -1.932688 -1.416443 -0.155092 3 6 0 -0.874741 -0.744342 -0.929230 4 6 0 -0.874444 0.743837 -0.929350 5 6 0 -1.932225 1.416486 -0.155460 6 6 0 -2.868628 0.729420 0.526215 7 1 0 0.047840 -2.551304 -1.601953 8 1 0 -3.650341 -1.228561 1.097371 9 1 0 -1.920794 -2.506590 -0.163811 10 6 0 0.039485 -1.471274 -1.593497 11 6 0 0.040172 1.470299 -1.593592 12 1 0 -1.919983 2.506629 -0.164477 13 1 0 -3.649980 1.229495 1.096996 14 16 0 2.053258 -0.001008 0.769907 15 1 0 0.048960 2.550330 -1.602214 16 1 0 0.836708 1.041695 -2.185918 17 1 0 0.836084 -1.043063 -2.186019 18 8 0 3.158794 0.001022 -0.098888 19 8 0 1.784089 0.001760 2.148426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468936 1.473181 0.000000 4 C 2.875042 2.527086 1.488178 0.000000 5 C 2.438212 2.832930 2.527087 1.473181 0.000000 6 C 1.458311 2.438215 2.875044 2.468936 1.346697 7 H 4.044536 2.702556 2.137482 3.487257 4.664372 8 H 1.089209 2.134080 3.470668 3.962771 3.393786 9 H 2.129660 1.090247 2.187604 3.499453 3.923102 10 C 3.674727 2.441615 1.343686 2.486578 3.780840 11 C 4.218213 3.780839 2.486579 1.343685 2.441612 12 H 3.441844 3.923104 3.499455 2.187605 1.090249 13 H 2.184260 3.393789 3.962773 3.470668 2.134079 14 S 4.981594 4.329763 3.465947 3.466080 4.330089 15 H 4.878321 4.664373 3.487261 2.137484 2.702553 16 H 4.921681 4.223298 2.774571 2.143764 3.454015 17 H 4.602456 3.454009 2.143753 2.774551 4.223279 18 O 6.103795 5.285409 4.185026 4.184311 5.284431 19 O 4.981426 4.596947 4.134974 4.134148 4.595686 6 7 8 9 10 6 C 0.000000 7 H 4.878324 0.000000 8 H 2.184258 4.765769 0.000000 9 H 3.441843 2.438396 2.493045 0.000000 10 C 4.218217 1.080096 4.573238 2.637912 0.000000 11 C 3.674725 4.021620 5.305188 4.658896 2.941573 12 H 2.129661 5.614388 4.305583 5.013219 4.658897 13 H 1.089209 5.937394 2.458056 4.305584 5.305192 14 S 4.981755 4.018884 5.843386 4.789871 3.435497 15 H 4.044533 5.101634 5.937391 5.614390 4.021624 16 H 4.602466 3.724643 6.005635 4.927784 2.702135 17 H 4.921667 1.799237 5.562650 3.719088 1.081211 18 O 6.103371 4.295533 7.021911 5.665205 3.759202 19 O 4.980847 4.857781 5.670223 5.036310 4.383544 11 12 13 14 15 11 C 0.000000 12 H 2.637907 0.000000 13 H 4.573234 2.493045 0.000000 14 S 3.435606 4.790403 5.843633 0.000000 15 H 1.080100 2.438388 4.765763 4.019141 0.000000 16 H 1.081213 3.719085 5.562657 3.362160 1.799232 17 H 2.702117 4.927763 6.005620 3.362274 3.724629 18 O 3.757489 5.663598 7.021302 1.406065 4.293021 19 O 4.381844 5.034286 5.669386 1.404555 4.855222 16 17 18 19 16 H 0.000000 17 H 2.084757 0.000000 18 O 3.291015 3.292599 0.000000 19 O 4.556921 4.558265 2.634432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776641 0.5890819 0.5706265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8566377396 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 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) = -0.126568715048E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012188 -0.000004112 0.000023782 2 6 -0.000077524 0.000006522 -0.000082422 3 6 -0.000159025 -0.000004567 -0.000201120 4 6 -0.000158725 0.000004320 -0.000200589 5 6 -0.000077201 -0.000006587 -0.000082097 6 6 0.000012267 0.000004067 0.000023896 7 1 -0.000020133 0.000000436 -0.000026283 8 1 0.000009245 0.000000953 0.000007500 9 1 -0.000006786 0.000000690 -0.000007727 10 6 -0.000238530 0.000006245 -0.000299512 11 6 -0.000237223 -0.000006349 -0.000298095 12 1 -0.000006741 -0.000000694 -0.000007687 13 1 0.000009249 -0.000000954 0.000007509 14 16 0.000425512 -0.000008255 0.000731039 15 1 -0.000019972 -0.000000440 -0.000026105 16 1 -0.000026470 -0.000000128 -0.000030313 17 1 -0.000026610 0.000000113 -0.000030445 18 8 -0.000031792 0.000003812 0.000095546 19 8 0.000618272 0.000004926 0.000403123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731039 RMS 0.000174039 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007304006 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.23742 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868651 -0.728892 0.527324 2 6 0 -1.935241 -1.416435 -0.157968 3 6 0 -0.880170 -0.744331 -0.936030 4 6 0 -0.879859 0.743821 -0.936133 5 6 0 -1.934767 1.416475 -0.158325 6 6 0 -2.868423 0.729420 0.527120 7 1 0 0.039800 -2.551230 -1.612561 8 1 0 -3.647931 -1.228554 1.101281 9 1 0 -1.923549 -2.506579 -0.166972 10 6 0 0.031525 -1.471220 -1.603784 11 6 0 0.032254 1.470239 -1.603826 12 1 0 -1.922719 2.506616 -0.167619 13 1 0 -3.647566 1.229489 1.100908 14 16 0 2.058560 -0.001120 0.779047 15 1 0 0.040984 2.550249 -1.612743 16 1 0 0.826926 1.041414 -2.198483 17 1 0 0.826251 -1.042789 -2.198647 18 8 0 3.158404 0.001125 -0.096969 19 8 0 1.799733 0.001894 2.159597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468947 1.473187 0.000000 4 C 2.875045 2.527069 1.488152 0.000000 5 C 2.438207 2.832910 2.527070 1.473187 0.000000 6 C 1.458311 2.438210 2.875048 2.468948 1.346697 7 H 4.044640 2.702663 2.137504 3.487218 4.664376 8 H 1.089204 2.134084 3.470678 3.962769 3.393776 9 H 2.129657 1.090244 2.187604 3.499428 3.923080 10 C 3.674738 2.441630 1.343671 2.486521 3.780799 11 C 4.218202 3.780798 2.486522 1.343670 2.441627 12 H 3.441837 3.923082 3.499431 2.187605 1.090247 13 H 2.184254 3.393780 3.962772 3.470678 2.134083 14 S 4.987026 4.339535 3.482813 3.482971 4.339920 15 H 4.878383 4.664377 3.487222 2.137506 2.702659 16 H 4.921514 4.223066 2.774320 2.143643 3.453964 17 H 4.602364 3.453958 2.143631 2.774298 4.223046 18 O 6.103119 5.287572 4.191635 4.190867 5.286528 19 O 4.999217 4.618744 4.161927 4.161035 4.617390 6 7 8 9 10 6 C 0.000000 7 H 4.878387 0.000000 8 H 2.184251 4.765896 0.000000 9 H 3.441837 2.438536 2.493051 0.000000 10 C 4.218207 1.080077 4.573255 2.637937 0.000000 11 C 3.674735 4.021485 5.305172 4.658841 2.941459 12 H 2.129659 5.614369 4.305573 5.013195 4.658842 13 H 1.089204 5.937458 2.458044 4.305573 5.305177 14 S 4.987216 4.037108 5.845894 4.798903 3.456581 15 H 4.044636 5.101478 5.937455 5.614370 4.021489 16 H 4.602375 3.724240 6.005459 4.927515 2.701788 17 H 4.921499 1.799277 5.562584 3.719111 1.081205 18 O 6.102667 4.305488 7.019552 5.667427 3.770366 19 O 4.998595 4.883132 5.684283 5.056499 4.411310 11 12 13 14 15 11 C 0.000000 12 H 2.637933 0.000000 13 H 4.573251 2.493052 0.000000 14 S 3.456718 4.799532 5.846184 0.000000 15 H 1.080082 2.438527 4.765890 4.037420 0.000000 16 H 1.081208 3.719109 5.562592 3.386663 1.799272 17 H 2.701768 4.927493 6.005443 3.386786 3.724224 18 O 3.768518 5.665712 7.018904 1.406082 4.302780 19 O 4.409464 5.054326 5.683386 1.404606 4.880355 16 17 18 19 16 H 0.000000 17 H 2.084203 0.000000 18 O 3.306714 3.308435 0.000000 19 O 4.584738 4.586210 2.634023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4701838 0.5872162 0.5677542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5876861176 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 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) = -0.127325880282E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.09D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010469 -0.000003998 0.000020047 2 6 -0.000074814 0.000006331 -0.000079610 3 6 -0.000152047 -0.000004458 -0.000191414 4 6 -0.000151731 0.000004207 -0.000190850 5 6 -0.000074471 -0.000006395 -0.000079259 6 6 0.000010552 0.000003949 0.000020174 7 1 -0.000019183 0.000000420 -0.000024870 8 1 0.000008727 0.000000924 0.000006785 9 1 -0.000006540 0.000000671 -0.000007445 10 6 -0.000227502 0.000006024 -0.000283742 11 6 -0.000226117 -0.000006114 -0.000282251 12 1 -0.000006492 -0.000000674 -0.000007401 13 1 0.000008731 -0.000000926 0.000006795 14 16 0.000408381 -0.000008755 0.000702849 15 1 -0.000019013 -0.000000423 -0.000024682 16 1 -0.000025291 -0.000000089 -0.000028626 17 1 -0.000025439 0.000000076 -0.000028765 18 8 -0.000038316 0.000004020 0.000089921 19 8 0.000600097 0.000005210 0.000382344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702849 RMS 0.000166984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007756349 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.48174 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868498 -0.728892 0.528130 2 6 0 -1.937815 -1.416427 -0.160871 3 6 0 -0.885590 -0.744320 -0.942785 4 6 0 -0.885263 0.743805 -0.942870 5 6 0 -1.937329 1.416464 -0.161214 6 6 0 -2.868266 0.729419 0.527931 7 1 0 0.031802 -2.551157 -1.623039 8 1 0 -3.645593 -1.228548 1.105038 9 1 0 -1.926323 -2.506568 -0.170153 10 6 0 0.023603 -1.471167 -1.613960 11 6 0 0.024381 1.470179 -1.613943 12 1 0 -1.925473 2.506602 -0.170780 13 1 0 -3.645224 1.229484 1.104667 14 16 0 2.063859 -0.001245 0.788210 15 1 0 0.033057 2.550169 -1.623135 16 1 0 0.817199 1.041143 -2.210909 17 1 0 0.816468 -1.042524 -2.211142 18 8 0 3.157841 0.001238 -0.095145 19 8 0 1.815583 0.002042 2.170749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346699 0.000000 3 C 2.468958 1.473192 0.000000 4 C 2.875048 2.527051 1.488125 0.000000 5 C 2.438202 2.832891 2.527053 1.473193 0.000000 6 C 1.458312 2.438205 2.875051 2.468959 1.346698 7 H 4.044740 2.702765 2.137525 3.487178 4.664378 8 H 1.089199 2.134087 3.470688 3.962767 3.393766 9 H 2.129654 1.090242 2.187603 3.499403 3.923058 10 C 3.674748 2.441644 1.343657 2.486464 3.780759 11 C 4.218192 3.780757 2.486465 1.343656 2.441641 12 H 3.441831 3.923061 3.499406 2.187604 1.090244 13 H 2.184247 3.393770 3.962770 3.470688 2.134086 14 S 4.992520 4.349355 3.499678 3.499865 4.349805 15 H 4.878444 4.664380 3.487183 2.137528 2.702762 16 H 4.921354 4.222844 2.774077 2.143528 3.453916 17 H 4.602277 3.453909 2.143515 2.774054 4.222822 18 O 6.102321 5.289594 4.198057 4.197230 5.288476 19 O 5.017278 4.640744 4.188971 4.188007 4.639287 6 7 8 9 10 6 C 0.000000 7 H 4.878447 0.000000 8 H 2.184245 4.766019 0.000000 9 H 3.441830 2.438672 2.493058 0.000000 10 C 4.218197 1.080059 4.573272 2.637963 0.000000 11 C 3.674745 4.021353 5.305157 4.658787 2.941346 12 H 2.129656 5.614348 4.305563 5.013171 4.658789 13 H 1.089199 5.937520 2.458032 4.305563 5.305162 14 S 4.992742 4.055296 5.848461 4.807979 3.477604 15 H 4.044736 5.101326 5.937516 5.614350 4.021357 16 H 4.602289 3.723850 6.005290 4.927256 2.701452 17 H 4.921338 1.799316 5.562521 3.719135 1.081201 18 O 6.101839 4.315240 7.017088 5.669519 3.781299 19 O 5.016609 4.908515 5.698643 5.076890 4.439094 11 12 13 14 15 11 C 0.000000 12 H 2.637958 0.000000 13 H 4.573268 2.493059 0.000000 14 S 3.477772 4.808713 5.848800 0.000000 15 H 1.080064 2.438662 4.766012 4.055669 0.000000 16 H 1.081203 3.719132 5.562530 3.411077 1.799310 17 H 2.701431 4.927232 6.005273 3.411210 3.723833 18 O 3.779300 5.667685 7.016397 1.406101 4.312317 19 O 4.437086 5.074552 5.697680 1.404659 4.905497 16 17 18 19 16 H 0.000000 17 H 2.083667 0.000000 18 O 3.322117 3.323990 0.000000 19 O 4.612529 4.614143 2.633616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4628904 0.5853299 0.5648974 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3213736332 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 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) = -0.128050212037E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.48D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008726 -0.000003882 0.000016425 2 6 -0.000072089 0.000006133 -0.000076762 3 6 -0.000144994 -0.000004340 -0.000181701 4 6 -0.000144660 0.000004083 -0.000181096 5 6 -0.000071723 -0.000006194 -0.000076384 6 6 0.000008813 0.000003827 0.000016565 7 1 -0.000018227 0.000000404 -0.000023468 8 1 0.000008201 0.000000894 0.000006087 9 1 -0.000006294 0.000000651 -0.000007162 10 6 -0.000216353 0.000005792 -0.000268024 11 6 -0.000214886 -0.000005867 -0.000266456 12 1 -0.000006243 -0.000000654 -0.000007116 13 1 0.000008205 -0.000000896 0.000006099 14 16 0.000391207 -0.000009275 0.000674548 15 1 -0.000018046 -0.000000405 -0.000023269 16 1 -0.000024084 -0.000000053 -0.000026950 17 1 -0.000024242 0.000000041 -0.000027096 18 8 -0.000044910 0.000004235 0.000084358 19 8 0.000581599 0.000005508 0.000361403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674548 RMS 0.000159908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008274298 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.72605 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868399 -0.728893 0.528836 2 6 0 -1.940411 -1.416419 -0.163802 3 6 0 -0.890997 -0.744309 -0.949492 4 6 0 -0.890654 0.743789 -0.949556 5 6 0 -1.939911 1.416453 -0.164129 6 6 0 -2.868162 0.729419 0.528641 7 1 0 0.023854 -2.551085 -1.633383 8 1 0 -3.643337 -1.228541 1.108633 9 1 0 -1.929119 -2.506558 -0.173358 10 6 0 0.015727 -1.471115 -1.624017 11 6 0 0.016557 1.470120 -1.623935 12 1 0 -1.928246 2.506589 -0.173962 13 1 0 -3.642964 1.229478 1.108266 14 16 0 2.069152 -0.001383 0.797396 15 1 0 0.025188 2.550092 -1.633383 16 1 0 0.807539 1.040881 -2.223180 17 1 0 0.806746 -1.042269 -2.223489 18 8 0 3.157089 0.001364 -0.093426 19 8 0 1.831650 0.002206 2.181881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.468969 1.473197 0.000000 4 C 2.875050 2.527034 1.488098 0.000000 5 C 2.438196 2.832872 2.527035 1.473198 0.000000 6 C 1.458311 2.438199 2.875053 2.468970 1.346699 7 H 4.044837 2.702865 2.137545 3.487139 4.664380 8 H 1.089194 2.134091 3.470697 3.962764 3.393756 9 H 2.129652 1.090239 2.187602 3.499378 3.923037 10 C 3.674759 2.441659 1.343644 2.486407 3.780719 11 C 4.218181 3.780717 2.486408 1.343643 2.441655 12 H 3.441824 3.923039 3.499381 2.187603 1.090242 13 H 2.184240 3.393760 3.962767 3.470697 2.134090 14 S 4.998080 4.359223 3.516538 3.516756 4.359744 15 H 4.878501 4.664382 3.487145 2.137549 2.702861 16 H 4.921200 4.222629 2.773844 2.143418 3.453871 17 H 4.602194 3.453864 2.143404 2.773820 4.222606 18 O 6.101393 5.291462 4.204269 4.203377 5.290263 19 O 5.035626 4.662957 4.216111 4.215066 4.661387 6 7 8 9 10 6 C 0.000000 7 H 4.878505 0.000000 8 H 2.184238 4.766138 0.000000 9 H 3.441823 2.438803 2.493065 0.000000 10 C 4.218187 1.080042 4.573289 2.637988 0.000000 11 C 3.674756 4.021223 5.305142 4.658734 2.941235 12 H 2.129654 5.614327 4.305553 5.013147 4.658735 13 H 1.089193 5.937580 2.458019 4.305553 5.305147 14 S 4.998337 4.073440 5.851095 4.817098 3.498557 15 H 4.044833 5.101177 5.937575 5.614329 4.021228 16 H 4.602207 3.723472 6.005128 4.927006 2.701127 17 H 4.921184 1.799353 5.562462 3.719158 1.081197 18 O 6.100876 4.324769 7.014514 5.671470 3.791973 19 O 5.034906 4.933930 5.713325 5.097493 4.466890 11 12 13 14 15 11 C 0.000000 12 H 2.637982 0.000000 13 H 4.573284 2.493066 0.000000 14 S 3.498758 4.817950 5.851489 0.000000 15 H 1.080047 2.438792 4.766130 4.073879 0.000000 16 H 1.081200 3.719155 5.562471 3.435383 1.799347 17 H 2.701104 4.926980 6.005110 3.435529 3.723454 18 O 3.789808 5.669504 7.013775 1.406121 4.321607 19 O 4.464703 5.094973 5.712289 1.404713 4.930645 16 17 18 19 16 H 0.000000 17 H 2.083150 0.000000 18 O 3.337190 3.339229 0.000000 19 O 4.640281 4.642051 2.633212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4557866 0.5834232 0.5620568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0577920750 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 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) = -0.128741649760E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006945 -0.000003760 0.000012913 2 6 -0.000069349 0.000005921 -0.000073882 3 6 -0.000137872 -0.000004214 -0.000171976 4 6 -0.000137522 0.000003948 -0.000171334 5 6 -0.000068962 -0.000005982 -0.000073477 6 6 0.000007037 0.000003698 0.000013069 7 1 -0.000017266 0.000000388 -0.000022079 8 1 0.000007664 0.000000862 0.000005408 9 1 -0.000006048 0.000000629 -0.000006878 10 6 -0.000205108 0.000005548 -0.000252383 11 6 -0.000203548 -0.000005607 -0.000250726 12 1 -0.000005993 -0.000000632 -0.000006827 13 1 0.000007669 -0.000000865 0.000005419 14 16 0.000374052 -0.000009812 0.000646154 15 1 -0.000017075 -0.000000387 -0.000021870 16 1 -0.000022851 -0.000000020 -0.000025285 17 1 -0.000023020 0.000000009 -0.000025438 18 8 -0.000051554 0.000004456 0.000078889 19 8 0.000562801 0.000005821 0.000340305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646154 RMS 0.000152823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008869038 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 11.97036 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868360 -0.728893 0.529434 2 6 0 -1.943031 -1.416411 -0.166761 3 6 0 -0.896389 -0.744298 -0.956147 4 6 0 -0.896027 0.743773 -0.956188 5 6 0 -1.942515 1.416442 -0.167072 6 6 0 -2.868118 0.729418 0.529245 7 1 0 0.015962 -2.551016 -1.643586 8 1 0 -3.641173 -1.228535 1.112058 9 1 0 -1.931937 -2.506547 -0.176587 10 6 0 0.007903 -1.471064 -1.633947 11 6 0 0.008793 1.470062 -1.633793 12 1 0 -1.931039 2.506575 -0.177164 13 1 0 -3.640795 1.229472 1.111694 14 16 0 2.074439 -0.001537 0.806605 15 1 0 0.017384 2.550016 -1.643479 16 1 0 0.797960 1.040628 -2.235281 17 1 0 0.797098 -1.042022 -2.235675 18 8 0 3.156131 0.001502 -0.091822 19 8 0 1.847949 0.002388 2.192990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346701 0.000000 3 C 2.468979 1.473202 0.000000 4 C 2.875051 2.527016 1.488071 0.000000 5 C 2.438191 2.832853 2.527017 1.473203 0.000000 6 C 1.458311 2.438194 2.875055 2.468980 1.346700 7 H 4.044931 2.702961 2.137566 3.487101 4.664381 8 H 1.089188 2.134095 3.470705 3.962760 3.393746 9 H 2.129650 1.090237 2.187600 3.499353 3.923015 10 C 3.674769 2.441673 1.343632 2.486352 3.780680 11 C 4.218171 3.780678 2.486353 1.343630 2.441669 12 H 3.441817 3.923018 3.499356 2.187602 1.090240 13 H 2.184233 3.393751 3.962764 3.470705 2.134094 14 S 5.003712 4.369139 3.533385 3.533637 4.369739 15 H 4.878557 4.664383 3.487107 2.137569 2.702956 16 H 4.921053 4.222422 2.773620 2.143314 3.453828 17 H 4.602115 3.453821 2.143299 2.773593 4.222398 18 O 6.100323 5.293161 4.210249 4.209285 5.291872 19 O 5.054282 4.685397 4.243347 4.242214 4.683701 6 7 8 9 10 6 C 0.000000 7 H 4.878561 0.000000 8 H 2.184230 4.766253 0.000000 9 H 3.441817 2.438930 2.493072 0.000000 10 C 4.218177 1.080025 4.573305 2.638012 0.000000 11 C 3.674766 4.021097 5.305127 4.658681 2.941126 12 H 2.129652 5.614306 4.305543 5.013123 4.658683 13 H 1.089188 5.937637 2.458007 4.305543 5.305133 14 S 5.004008 4.091529 5.853806 4.826261 3.519428 15 H 4.044927 5.101032 5.937632 5.614308 4.021102 16 H 4.602129 3.723108 6.004971 4.926765 2.700812 17 H 4.921035 1.799390 5.562405 3.719181 1.081194 18 O 6.099768 4.334049 7.011823 5.673266 3.802360 19 O 5.053505 4.959372 5.728355 5.118320 4.494695 11 12 13 14 15 11 C 0.000000 12 H 2.638006 0.000000 13 H 4.573300 2.493073 0.000000 14 S 3.519665 4.827243 5.854259 0.000000 15 H 1.080031 2.438918 4.766245 4.092042 0.000000 16 H 1.081197 3.719178 5.562414 3.459563 1.799383 17 H 2.700788 4.926737 6.004952 3.459722 3.723088 18 O 3.800011 5.671153 7.011032 1.406144 4.330623 19 O 4.492308 5.115597 5.727237 1.404769 4.955791 16 17 18 19 16 H 0.000000 17 H 2.082651 0.000000 18 O 3.351891 3.354115 0.000000 19 O 4.667976 4.669920 2.632813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488755 0.5814964 0.5592331 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7970434311 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000376 0.000000 -0.000478 Rot= 1.000000 -0.000001 -0.000056 0.000000 Ang= -0.01 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) = -0.129400188389E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.37D-09 Max=6.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005118 -0.000003627 0.000009512 2 6 -0.000066604 0.000005695 -0.000070973 3 6 -0.000130703 -0.000004078 -0.000162264 4 6 -0.000130333 0.000003804 -0.000161579 5 6 -0.000066189 -0.000005756 -0.000070536 6 6 0.000005216 0.000003559 0.000009682 7 1 -0.000016304 0.000000370 -0.000020706 8 1 0.000007115 0.000000827 0.000004746 9 1 -0.000005802 0.000000606 -0.000006592 10 6 -0.000193789 0.000005289 -0.000236838 11 6 -0.000192130 -0.000005335 -0.000235088 12 1 -0.000005743 -0.000000609 -0.000006538 13 1 0.000007120 -0.000000831 0.000004759 14 16 0.000356983 -0.000010376 0.000617705 15 1 -0.000016100 -0.000000368 -0.000020484 16 1 -0.000021598 0.000000010 -0.000023635 17 1 -0.000021778 -0.000000020 -0.000023797 18 8 -0.000058220 0.000004688 0.000073561 19 8 0.000543740 0.000006153 0.000319065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617705 RMS 0.000145743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009556252 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.21467 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868390 -0.728894 0.529919 2 6 0 -1.945677 -1.416403 -0.169750 3 6 0 -0.901761 -0.744288 -0.962744 4 6 0 -0.901377 0.743756 -0.962760 5 6 0 -1.945143 1.416431 -0.170042 6 6 0 -2.868142 0.729416 0.529736 7 1 0 0.008134 -2.550949 -1.653640 8 1 0 -3.639114 -1.228529 1.115298 9 1 0 -1.934781 -2.506537 -0.179842 10 6 0 0.000141 -1.471014 -1.643741 11 6 0 0.001096 1.470006 -1.643506 12 1 0 -1.933855 2.506561 -0.180389 13 1 0 -3.638730 1.229465 1.114940 14 16 0 2.079718 -0.001708 0.815840 15 1 0 0.009654 2.549942 -1.653414 16 1 0 0.788477 1.040383 -2.247194 17 1 0 0.787537 -1.041784 -2.247681 18 8 0 3.154950 0.001656 -0.090345 19 8 0 1.864494 0.002592 2.204074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346702 0.000000 3 C 2.468989 1.473207 0.000000 4 C 2.875052 2.526997 1.488044 0.000000 5 C 2.438185 2.832834 2.526999 1.473207 0.000000 6 C 1.458310 2.438189 2.875057 2.468990 1.346701 7 H 4.045022 2.703054 2.137585 3.487063 4.664381 8 H 1.089183 2.134098 3.470713 3.962756 3.393736 9 H 2.129648 1.090235 2.187599 3.499327 3.922994 10 C 3.674780 2.441687 1.343620 2.486298 3.780642 11 C 4.218161 3.780640 2.486299 1.343619 2.441683 12 H 3.441811 3.922997 3.499331 2.187601 1.090238 13 H 2.184226 3.393741 3.962760 3.470713 2.134097 14 S 5.009423 4.379105 3.550212 3.550501 4.379793 15 H 4.878610 4.664383 3.487069 2.137589 2.703049 16 H 4.920912 4.222223 2.773403 2.143214 3.453788 17 H 4.602039 3.453780 2.143198 2.773375 4.222197 18 O 6.099102 5.294675 4.215971 4.214926 5.293287 19 O 5.073268 4.708077 4.270683 4.269450 4.706241 6 7 8 9 10 6 C 0.000000 7 H 4.878615 0.000000 8 H 2.184223 4.766364 0.000000 9 H 3.441810 2.439052 2.493079 0.000000 10 C 4.218168 1.080009 4.573321 2.638036 0.000000 11 C 3.674776 4.020973 5.305112 4.658629 2.941020 12 H 2.129651 5.614285 4.305532 5.013098 4.658631 13 H 1.089182 5.937691 2.457994 4.305533 5.305119 14 S 5.009762 4.109553 5.856603 4.835469 3.540203 15 H 4.045017 5.100891 5.937686 5.614287 4.020979 16 H 4.602054 3.722755 6.004821 4.926533 2.700509 17 H 4.920893 1.799425 5.562350 3.719204 1.081191 18 O 6.098505 4.343056 7.009010 5.674892 3.812429 19 O 5.072428 4.984837 5.743761 5.139385 4.522500 11 12 13 14 15 11 C 0.000000 12 H 2.638029 0.000000 13 H 4.573316 2.493080 0.000000 14 S 3.540479 4.836595 5.857123 0.000000 15 H 1.080016 2.439039 4.766355 4.110145 0.000000 16 H 1.081195 3.719200 5.562360 3.483595 1.799418 17 H 2.700483 4.926503 6.004801 3.483770 3.722735 18 O 3.809876 5.672618 7.008160 1.406167 4.339335 19 O 4.519892 5.136437 5.742552 1.404825 4.980927 16 17 18 19 16 H 0.000000 17 H 2.082168 0.000000 18 O 3.366176 3.368606 0.000000 19 O 4.695594 4.697731 2.632420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421612 0.5795494 0.5564271 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5392404250 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000376 0.000000 -0.000475 Rot= 1.000000 -0.000001 -0.000054 0.000000 Ang= -0.01 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) = -0.130025904662E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9996 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.46D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.24D-09 Max=5.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003240 -0.000003483 0.000006225 2 6 -0.000063857 0.000005454 -0.000068040 3 6 -0.000123511 -0.000003933 -0.000152589 4 6 -0.000123121 0.000003646 -0.000151857 5 6 -0.000063415 -0.000005514 -0.000067571 6 6 0.000003343 0.000003407 0.000006412 7 1 -0.000015340 0.000000353 -0.000019348 8 1 0.000006554 0.000000790 0.000004105 9 1 -0.000005556 0.000000581 -0.000006304 10 6 -0.000182432 0.000005019 -0.000221426 11 6 -0.000180666 -0.000005050 -0.000219577 12 1 -0.000005494 -0.000000583 -0.000006246 13 1 0.000006560 -0.000000795 0.000004120 14 16 0.000340080 -0.000010960 0.000589256 15 1 -0.000015123 -0.000000349 -0.000019113 16 1 -0.000020328 0.000000036 -0.000022004 17 1 -0.000020519 -0.000000046 -0.000022174 18 8 -0.000064879 0.000004927 0.000068429 19 8 0.000524464 0.000006500 0.000297703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589256 RMS 0.000138691 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010354482 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.45899 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868496 -0.728894 0.530282 2 6 0 -1.948352 -1.416396 -0.172771 3 6 0 -0.907109 -0.744277 -0.969277 4 6 0 -0.906701 0.743740 -0.969264 5 6 0 -1.947798 1.416419 -0.173041 6 6 0 -2.868242 0.729415 0.530106 7 1 0 0.000377 -2.550883 -1.663535 8 1 0 -3.637173 -1.228522 1.118342 9 1 0 -1.937653 -2.506527 -0.183124 10 6 0 -0.007552 -1.470967 -1.653386 11 6 0 -0.006522 1.469950 -1.653061 12 1 0 -1.936695 2.506547 -0.183636 13 1 0 -3.636783 1.229459 1.117989 14 16 0 2.084989 -0.001899 0.825099 15 1 0 0.002008 2.549870 -1.663175 16 1 0 0.779106 1.040147 -2.258898 17 1 0 0.778079 -1.041555 -2.259490 18 8 0 3.153524 0.001826 -0.089009 19 8 0 1.881301 0.002819 2.215128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346703 0.000000 3 C 2.468999 1.473211 0.000000 4 C 2.875053 2.526979 1.488017 0.000000 5 C 2.438179 2.832815 2.526981 1.473212 0.000000 6 C 1.458309 2.438184 2.875058 2.469000 1.346702 7 H 4.045110 2.703143 2.137604 3.487025 4.664381 8 H 1.089177 2.134101 3.470720 3.962751 3.393726 9 H 2.129647 1.090232 2.187597 3.499302 3.922972 10 C 3.674790 2.441701 1.343609 2.486245 3.780605 11 C 4.218151 3.780602 2.486246 1.343608 2.441696 12 H 3.441804 3.922976 3.499305 2.187599 1.090236 13 H 2.184219 3.393731 3.962756 3.470720 2.134100 14 S 5.015223 4.389121 3.567010 3.567341 4.389907 15 H 4.878662 4.664383 3.487032 2.137609 2.703138 16 H 4.920776 4.222032 2.773195 2.143118 3.453749 17 H 4.601967 3.453741 2.143101 2.773165 4.222003 18 O 6.097721 5.295990 4.221408 4.220274 5.294490 19 O 5.092611 4.731012 4.298118 4.296774 4.729018 6 7 8 9 10 6 C 0.000000 7 H 4.878667 0.000000 8 H 2.184215 4.766472 0.000000 9 H 3.441804 2.439169 2.493086 0.000000 10 C 4.218159 1.079994 4.573337 2.638058 0.000000 11 C 3.674786 4.020853 5.305098 4.658579 2.940917 12 H 2.129650 5.614264 4.305522 5.013074 4.658581 13 H 1.089177 5.937744 2.457981 4.305523 5.305105 14 S 5.015610 4.127497 5.859500 4.844722 3.560867 15 H 4.045105 5.100754 5.937737 5.614266 4.020860 16 H 4.601982 3.722416 6.004676 4.926308 2.700216 17 H 4.920756 1.799460 5.562298 3.719226 1.081190 18 O 6.097078 4.351758 7.006071 5.676335 3.822145 19 O 5.091699 5.010319 5.759574 5.160701 4.550298 11 12 13 14 15 11 C 0.000000 12 H 2.638050 0.000000 13 H 4.573330 2.493087 0.000000 14 S 3.561185 4.846008 5.860094 0.000000 15 H 1.080001 2.439155 4.766462 4.128176 0.000000 16 H 1.081194 3.719222 5.562309 3.507453 1.799453 17 H 2.700188 4.926276 6.004655 3.507648 3.722393 18 O 3.819364 5.673880 7.005155 1.406191 4.347710 19 O 4.547444 5.157501 5.758264 1.404882 5.006041 16 17 18 19 16 H 0.000000 17 H 2.081703 0.000000 18 O 3.379999 3.382658 0.000000 19 O 4.723113 4.725466 2.632034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356486 0.5775822 0.5536397 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2845093745 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000375 0.000000 -0.000472 Rot= 1.000000 -0.000001 -0.000053 0.000000 Ang= -0.01 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) = -0.130618974234E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9996 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.45D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.10D-09 Max=5.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001308 -0.000003328 0.000003062 2 6 -0.000061124 0.000005194 -0.000065104 3 6 -0.000116324 -0.000003776 -0.000142969 4 6 -0.000115911 0.000003477 -0.000142186 5 6 -0.000060646 -0.000005256 -0.000064595 6 6 0.000001418 0.000003243 0.000003266 7 1 -0.000014382 0.000000334 -0.000018013 8 1 0.000005982 0.000000751 0.000003491 9 1 -0.000005312 0.000000555 -0.000006015 10 6 -0.000171077 0.000004736 -0.000206194 11 6 -0.000169193 -0.000004753 -0.000204236 12 1 -0.000005245 -0.000000557 -0.000005953 13 1 0.000005987 -0.000000757 0.000003506 14 16 0.000323431 -0.000011571 0.000560888 15 1 -0.000014149 -0.000000329 -0.000017763 16 1 -0.000019043 0.000000059 -0.000020397 17 1 -0.000019245 -0.000000067 -0.000020575 18 8 -0.000071498 0.000005175 0.000063547 19 8 0.000505021 0.000006870 0.000276240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560888 RMS 0.000131690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011287510 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.70330 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868691 -0.728895 0.530514 2 6 0 -1.951058 -1.416389 -0.175825 3 6 0 -0.912427 -0.744267 -0.975739 4 6 0 -0.911992 0.743723 -0.975693 5 6 0 -1.950482 1.416408 -0.176070 6 6 0 -2.868429 0.729413 0.530346 7 1 0 -0.007298 -2.550821 -1.673259 8 1 0 -3.635369 -1.228516 1.121173 9 1 0 -1.940555 -2.506517 -0.186434 10 6 0 -0.015163 -1.470921 -1.662870 11 6 0 -0.014050 1.469897 -1.662444 12 1 0 -1.939561 2.506533 -0.186907 13 1 0 -3.634971 1.229452 1.120827 14 16 0 2.090252 -0.002112 0.834383 15 1 0 -0.005542 2.549800 -1.672748 16 1 0 0.769865 1.039920 -2.270371 17 1 0 0.768740 -1.041334 -2.271081 18 8 0 3.151834 0.002016 -0.087825 19 8 0 1.898386 0.003073 2.226150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346704 0.000000 3 C 2.469008 1.473215 0.000000 4 C 2.875054 2.526961 1.487990 0.000000 5 C 2.438173 2.832796 2.526963 1.473216 0.000000 6 C 1.458308 2.438178 2.875059 2.469009 1.346704 7 H 4.045195 2.703230 2.137623 3.486988 4.664380 8 H 1.089172 2.134105 3.470727 3.962746 3.393715 9 H 2.129645 1.090230 2.187596 3.499276 3.922950 10 C 3.674800 2.441714 1.343599 2.486194 3.780569 11 C 4.218142 3.780566 2.486195 1.343598 2.441708 12 H 3.441798 3.922955 3.499280 2.187597 1.090234 13 H 2.184211 3.393721 3.962751 3.470727 2.134103 14 S 5.021121 4.399192 3.583771 3.584147 4.400084 15 H 4.878711 4.664383 3.486996 2.137628 2.703224 16 H 4.920645 4.221848 2.772995 2.143027 3.453713 17 H 4.601897 3.453703 2.143009 2.772962 4.221817 18 O 6.096171 5.297087 4.226530 4.225295 5.295463 19 O 5.112336 4.754216 4.325653 4.324186 4.752048 6 7 8 9 10 6 C 0.000000 7 H 4.878718 0.000000 8 H 2.184207 4.766575 0.000000 9 H 3.441797 2.439282 2.493093 0.000000 10 C 4.218151 1.079979 4.573352 2.638079 0.000000 11 C 3.674796 4.020738 5.305083 4.658529 2.940818 12 H 2.129649 5.614242 4.305512 5.013050 4.658531 13 H 1.089171 5.937794 2.457969 4.305513 5.305091 14 S 5.021562 4.145347 5.862512 4.854021 3.581403 15 H 4.045189 5.100621 5.937787 5.614245 4.020745 16 H 4.601914 3.722088 6.004537 4.926092 2.699934 17 H 4.920624 1.799493 5.562248 3.719247 1.081189 18 O 6.095475 4.360125 7.003000 5.677578 3.831473 19 O 5.111344 5.035811 5.775831 5.182284 4.578078 11 12 13 14 15 11 C 0.000000 12 H 2.638071 0.000000 13 H 4.573344 2.493095 0.000000 14 S 3.581765 4.855484 5.863188 0.000000 15 H 1.079986 2.439267 4.766564 4.146121 0.000000 16 H 1.081193 3.719243 5.562259 3.531112 1.799486 17 H 2.699904 4.926057 6.004514 3.531329 3.722064 18 O 3.828436 5.674921 7.002012 1.406216 4.355710 19 O 4.574948 5.178802 5.774408 1.404939 5.031120 16 17 18 19 16 H 0.000000 17 H 2.081254 0.000000 18 O 3.393306 3.396222 0.000000 19 O 4.750506 4.753101 2.631656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293437 0.5755947 0.5508717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0329912259 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000374 0.000000 -0.000468 Rot= 1.000000 -0.000001 -0.000051 0.000000 Ang= -0.01 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) = -0.131179684636E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9996 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.44D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.91D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000674 -0.000003151 0.000000029 2 6 -0.000058406 0.000004916 -0.000062160 3 6 -0.000109179 -0.000003606 -0.000133447 4 6 -0.000108741 0.000003289 -0.000132607 5 6 -0.000057892 -0.000004978 -0.000061612 6 6 -0.000000558 0.000003057 0.000000254 7 1 -0.000013426 0.000000314 -0.000016695 8 1 0.000005398 0.000000707 0.000002898 9 1 -0.000005071 0.000000528 -0.000005729 10 6 -0.000159762 0.000004435 -0.000191181 11 6 -0.000157751 -0.000004437 -0.000189106 12 1 -0.000004999 -0.000000529 -0.000005661 13 1 0.000005404 -0.000000715 0.000002917 14 16 0.000307123 -0.000012209 0.000532678 15 1 -0.000013178 -0.000000307 -0.000016430 16 1 -0.000017750 0.000000075 -0.000018822 17 1 -0.000017968 -0.000000083 -0.000019011 18 8 -0.000078048 0.000005434 0.000058988 19 8 0.000485479 0.000007260 0.000254697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532678 RMS 0.000124766 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012384207 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.94761 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868985 -0.728895 0.530604 2 6 0 -1.953801 -1.416382 -0.178914 3 6 0 -0.917712 -0.744257 -0.982122 4 6 0 -0.917245 0.743706 -0.982039 5 6 0 -1.953199 1.416396 -0.179129 6 6 0 -2.868714 0.729411 0.530446 7 1 0 -0.014879 -2.550761 -1.682798 8 1 0 -3.633719 -1.228510 1.123774 9 1 0 -1.943492 -2.506507 -0.189774 10 6 0 -0.022682 -1.470877 -1.672178 11 6 0 -0.021475 1.469845 -1.671638 12 1 0 -1.942456 2.506519 -0.190201 13 1 0 -3.633312 1.229445 1.123436 14 16 0 2.095504 -0.002352 0.843691 15 1 0 -0.012983 2.549733 -1.682118 16 1 0 0.760775 1.039700 -2.281588 17 1 0 0.759540 -1.041122 -2.282431 18 8 0 3.149858 0.002228 -0.086809 19 8 0 1.915768 0.003358 2.237131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346706 0.000000 3 C 2.469017 1.473219 0.000000 4 C 2.875054 2.526942 1.487963 0.000000 5 C 2.438167 2.832777 2.526945 1.473220 0.000000 6 C 1.458307 2.438173 2.875060 2.469018 1.346705 7 H 4.045277 2.703313 2.137641 3.486953 4.664379 8 H 1.089166 2.134107 3.470733 3.962741 3.393705 9 H 2.129644 1.090228 2.187593 3.499250 3.922929 10 C 3.674810 2.441726 1.343590 2.486144 3.780534 11 C 4.218133 3.780530 2.486145 1.343588 2.441720 12 H 3.441791 3.922933 3.499254 2.187595 1.090233 13 H 2.184203 3.393711 3.962747 3.470733 2.134106 14 S 5.027131 4.409317 3.600484 3.600910 4.410329 15 H 4.878759 4.664382 3.486961 2.137647 2.703306 16 H 4.920520 4.221671 2.772803 2.142940 3.453678 17 H 4.601831 3.453668 2.142920 2.772767 4.221638 18 O 6.094441 5.297949 4.231305 4.229959 5.296186 19 O 5.132474 4.777708 4.353289 4.351682 4.775342 6 7 8 9 10 6 C 0.000000 7 H 4.878766 0.000000 8 H 2.184199 4.766675 0.000000 9 H 3.441790 2.439391 2.493100 0.000000 10 C 4.218142 1.079964 4.573366 2.638098 0.000000 11 C 3.674805 4.020626 5.305068 4.658480 2.940722 12 H 2.129648 5.614221 4.305502 5.013026 4.658483 13 H 1.089165 5.937842 2.457956 4.305502 5.305078 14 S 5.027630 4.163083 5.865655 4.863367 3.601788 15 H 4.045270 5.100494 5.937834 5.614224 4.020634 16 H 4.601849 3.721774 6.004402 4.925884 2.699664 17 H 4.920498 1.799526 5.562200 3.719267 1.081189 18 O 6.093686 4.368123 6.999796 5.678606 3.840370 19 O 5.131393 5.061301 5.792570 5.204150 4.605828 11 12 13 14 15 11 C 0.000000 12 H 2.638089 0.000000 13 H 4.573357 2.493102 0.000000 14 S 3.602200 4.865027 5.866423 0.000000 15 H 1.079973 2.439374 4.766663 4.163960 0.000000 16 H 1.081194 3.719263 5.562212 3.554539 1.799518 17 H 2.699631 4.925846 6.004378 3.554783 3.721748 18 O 3.837047 5.675722 6.998725 1.406241 4.363296 19 O 4.602387 5.200351 5.791019 1.404996 5.056146 16 17 18 19 16 H 0.000000 17 H 2.080823 0.000000 18 O 3.406042 3.409245 0.000000 19 O 4.777744 4.780611 2.631288 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232534 0.5735869 0.5481240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7848473420 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000373 0.000000 -0.000463 Rot= 1.000000 -0.000001 -0.000049 0.000000 Ang= -0.01 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) = -0.131708442275E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9996 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.43D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.21D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002693 -0.000002979 -0.000002865 2 6 -0.000055745 0.000004617 -0.000059222 3 6 -0.000102082 -0.000003420 -0.000124052 4 6 -0.000101619 0.000003085 -0.000123151 5 6 -0.000055190 -0.000004681 -0.000058631 6 6 -0.000002568 0.000002875 -0.000002619 7 1 -0.000012485 0.000000293 -0.000015409 8 1 0.000004802 0.000000663 0.000002333 9 1 -0.000004834 0.000000496 -0.000005441 10 6 -0.000148540 0.000004131 -0.000176444 11 6 -0.000146389 -0.000004119 -0.000174239 12 1 -0.000004756 -0.000000497 -0.000005368 13 1 0.000004810 -0.000000671 0.000002353 14 16 0.000291236 -0.000012882 0.000504676 15 1 -0.000012219 -0.000000285 -0.000015127 16 1 -0.000016454 0.000000093 -0.000017275 17 1 -0.000016688 -0.000000100 -0.000017476 18 8 -0.000084481 0.000005705 0.000054814 19 8 0.000465894 0.000007678 0.000233145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504676 RMS 0.000117947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013670648 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.19191 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869393 -0.728896 0.530542 2 6 0 -1.956583 -1.416375 -0.182039 3 6 0 -0.922956 -0.744247 -0.988416 4 6 0 -0.922454 0.743689 -0.988292 5 6 0 -1.955952 1.416384 -0.182221 6 6 0 -2.869112 0.729409 0.530395 7 1 0 -0.022356 -2.550704 -1.692137 8 1 0 -3.632244 -1.228505 1.126124 9 1 0 -1.946466 -2.506497 -0.193145 10 6 0 -0.030095 -1.470836 -1.681293 11 6 0 -0.028781 1.469794 -1.680623 12 1 0 -1.945383 2.506505 -0.193520 13 1 0 -3.631828 1.229438 1.125796 14 16 0 2.100747 -0.002621 0.853021 15 1 0 -0.020299 2.549668 -1.691264 16 1 0 0.751860 1.039489 -2.292520 17 1 0 0.750500 -1.040918 -2.293512 18 8 0 3.147572 0.002465 -0.085975 19 8 0 1.933466 0.003680 2.248066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346707 0.000000 3 C 2.469026 1.473223 0.000000 4 C 2.875054 2.526923 1.487936 0.000000 5 C 2.438161 2.832759 2.526927 1.473223 0.000000 6 C 1.458305 2.438167 2.875061 2.469027 1.346706 7 H 4.045356 2.703393 2.137660 3.486918 4.664378 8 H 1.089160 2.134110 3.470739 3.962735 3.393694 9 H 2.129643 1.090226 2.187591 3.499224 3.922907 10 C 3.674819 2.441738 1.343580 2.486096 3.780500 11 C 4.218123 3.780496 2.486097 1.343578 2.441731 12 H 3.441784 3.922912 3.499229 2.187593 1.090231 13 H 2.184195 3.393701 3.962741 3.470739 2.134108 14 S 5.033265 4.419499 3.617136 3.617617 4.420645 15 H 4.878805 4.664381 3.486927 2.137665 2.703386 16 H 4.920400 4.221501 2.772618 2.142857 3.453645 17 H 4.601767 3.453634 2.142835 2.772580 4.221465 18 O 6.092524 5.298560 4.235702 4.234230 5.296639 19 O 5.153058 4.801504 4.381022 4.379258 4.798916 6 7 8 9 10 6 C 0.000000 7 H 4.878812 0.000000 8 H 2.184191 4.766770 0.000000 9 H 3.441783 2.439494 2.493107 0.000000 10 C 4.218134 1.079950 4.573378 2.638116 0.000000 11 C 3.674813 4.020520 5.305054 4.658433 2.940631 12 H 2.129648 5.614200 4.305492 5.013002 4.658436 13 H 1.089159 5.937888 2.457943 4.305492 5.305064 14 S 5.033831 4.180684 5.868949 4.872760 3.622001 15 H 4.045349 5.100372 5.937879 5.614204 4.020528 16 H 4.601787 3.721472 6.004273 4.925684 2.699405 17 H 4.920376 1.799558 5.562153 3.719286 1.081190 18 O 6.091703 4.375713 6.996455 5.679401 3.848795 19 O 5.151876 5.086778 5.809833 5.226315 4.633533 11 12 13 14 15 11 C 0.000000 12 H 2.638106 0.000000 13 H 4.573370 2.493109 0.000000 14 S 3.622464 4.874641 5.869820 0.000000 15 H 1.079959 2.439476 4.766757 4.181674 0.000000 16 H 1.081195 3.719281 5.562166 3.577698 1.799550 17 H 2.699369 4.925643 6.004248 3.577975 3.721444 18 O 3.845150 5.676264 6.995293 1.406266 4.370424 19 O 4.629741 5.222159 5.808138 1.405052 5.081099 16 17 18 19 16 H 0.000000 17 H 2.080408 0.000000 18 O 3.418142 3.421670 0.000000 19 O 4.804791 4.807965 2.630932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4173862 0.5715584 0.5453978 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5402578882 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000372 0.000000 -0.000459 Rot= 1.000000 -0.000001 -0.000047 0.000000 Ang= -0.01 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) = -0.132205776127E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9996 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.42D-08 Max=2.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.55D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004759 -0.000002788 -0.000005613 2 6 -0.000053123 0.000004297 -0.000056307 3 6 -0.000095092 -0.000003220 -0.000114813 4 6 -0.000094601 0.000002864 -0.000113849 5 6 -0.000052528 -0.000004365 -0.000055670 6 6 -0.000004623 0.000002672 -0.000005343 7 1 -0.000011555 0.000000272 -0.000014150 8 1 0.000004198 0.000000614 0.000001798 9 1 -0.000004602 0.000000463 -0.000005158 10 6 -0.000137449 0.000003811 -0.000162026 11 6 -0.000135144 -0.000003786 -0.000159679 12 1 -0.000004517 -0.000000464 -0.000005078 13 1 0.000004207 -0.000000624 0.000001822 14 16 0.000275865 -0.000013596 0.000476984 15 1 -0.000011271 -0.000000262 -0.000013850 16 1 -0.000015159 0.000000103 -0.000015771 17 1 -0.000015410 -0.000000110 -0.000015985 18 8 -0.000090773 0.000005990 0.000051095 19 8 0.000446336 0.000008127 0.000211594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476984 RMS 0.000111261 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015188127 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.43622 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869929 -0.728897 0.530314 2 6 0 -1.959410 -1.416369 -0.185201 3 6 0 -0.928153 -0.744238 -0.994612 4 6 0 -0.927611 0.743671 -0.994440 5 6 0 -1.958746 1.416371 -0.185345 6 6 0 -2.869637 0.729406 0.530180 7 1 0 -0.029713 -2.550650 -1.701256 8 1 0 -3.630970 -1.228499 1.128202 9 1 0 -1.949484 -2.506488 -0.196549 10 6 0 -0.037388 -1.470798 -1.690194 11 6 0 -0.035952 1.469746 -1.689377 12 1 0 -1.948345 2.506490 -0.196864 13 1 0 -3.630542 1.229431 1.127886 14 16 0 2.105978 -0.002925 0.862370 15 1 0 -0.027474 2.549605 -1.700164 16 1 0 0.743146 1.039286 -2.303134 17 1 0 0.741642 -1.040724 -2.304297 18 8 0 3.144953 0.002730 -0.085340 19 8 0 1.951500 0.004043 2.258943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346708 0.000000 3 C 2.469034 1.473227 0.000000 4 C 2.875053 2.526905 1.487909 0.000000 5 C 2.438155 2.832740 2.526908 1.473227 0.000000 6 C 1.458303 2.438162 2.875062 2.469035 1.346707 7 H 4.045432 2.703470 2.137677 3.486884 4.664377 8 H 1.089154 2.134112 3.470745 3.962728 3.393682 9 H 2.129643 1.090223 2.187589 3.499198 3.922886 10 C 3.674828 2.441749 1.343572 2.486050 3.780467 11 C 4.218115 3.780463 2.486051 1.343570 2.441741 12 H 3.441777 3.922891 3.499203 2.187591 1.090229 13 H 2.184187 3.393690 3.962736 3.470745 2.134111 14 S 5.039539 4.429742 3.633714 3.634256 4.431037 15 H 4.878849 4.664380 3.486894 2.137684 2.703462 16 H 4.920286 4.221338 2.772441 2.142778 3.453613 17 H 4.601707 3.453601 2.142754 2.772399 4.221299 18 O 6.090411 5.298899 4.239685 4.238069 5.296803 19 O 5.174122 4.825623 4.408849 4.406908 4.822783 6 7 8 9 10 6 C 0.000000 7 H 4.878857 0.000000 8 H 2.184182 4.766862 0.000000 9 H 3.441777 2.439593 2.493114 0.000000 10 C 4.218127 1.079936 4.573390 2.638132 0.000000 11 C 3.674821 4.020418 5.305039 4.658388 2.940544 12 H 2.129647 5.614179 4.305481 5.012977 4.658391 13 H 1.089153 5.937931 2.457930 4.305482 5.305051 14 S 5.040179 4.198126 5.872416 4.882203 3.642013 15 H 4.045424 5.100256 5.937922 5.614183 4.020427 16 H 4.601728 3.721184 6.004150 4.925491 2.699157 17 H 4.920260 1.799590 5.562108 3.719304 1.081191 18 O 6.089517 4.382857 6.992978 5.679949 3.856700 19 O 5.172827 5.112225 5.827668 5.248798 4.661171 11 12 13 14 15 11 C 0.000000 12 H 2.638121 0.000000 13 H 4.573380 2.493116 0.000000 14 S 3.642532 4.884329 5.873403 0.000000 15 H 1.079946 2.439573 4.766847 4.199239 0.000000 16 H 1.081197 3.719299 5.562122 3.600546 1.799581 17 H 2.699118 4.925447 6.004122 3.600864 3.721153 18 O 3.852690 5.676525 6.991712 1.406291 4.377045 19 O 4.656982 5.244237 5.825810 1.405108 5.105953 16 17 18 19 16 H 0.000000 17 H 2.080011 0.000000 18 O 3.429539 3.433434 0.000000 19 O 4.831604 4.835127 2.630588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117518 0.5695091 0.5426942 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2994300554 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000370 -0.000001 -0.000453 Rot= 1.000000 -0.000001 -0.000044 0.000000 Ang= -0.01 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) = -0.132672338030E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.41D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.70D-09 Max=5.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006859 -0.000002575 -0.000008204 2 6 -0.000050566 0.000003956 -0.000053437 3 6 -0.000088239 -0.000003007 -0.000105770 4 6 -0.000087715 0.000002620 -0.000104727 5 6 -0.000049921 -0.000004024 -0.000052747 6 6 -0.000006716 0.000002448 -0.000007907 7 1 -0.000010643 0.000000251 -0.000012926 8 1 0.000003587 0.000000562 0.000001298 9 1 -0.000004375 0.000000429 -0.000004876 10 6 -0.000126531 0.000003482 -0.000147971 11 6 -0.000124061 -0.000003440 -0.000145470 12 1 -0.000004284 -0.000000428 -0.000004790 13 1 0.000003597 -0.000000573 0.000001322 14 16 0.000261094 -0.000014353 0.000449686 15 1 -0.000010338 -0.000000236 -0.000012604 16 1 -0.000013869 0.000000107 -0.000014312 17 1 -0.000014139 -0.000000117 -0.000014537 18 8 -0.000096886 0.000006290 0.000047895 19 8 0.000426864 0.000008610 0.000190078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449686 RMS 0.000104737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.016982252 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.68053 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.870612 -0.728898 0.529906 2 6 0 -1.962289 -1.416362 -0.188403 3 6 0 -0.933297 -0.744229 -1.000696 4 6 0 -0.932709 0.743653 -1.000470 5 6 0 -1.961585 1.416358 -0.188503 6 6 0 -2.870307 0.729403 0.529788 7 1 0 -0.036935 -2.550599 -1.710135 8 1 0 -3.629924 -1.228494 1.129983 9 1 0 -1.952549 -2.506478 -0.199987 10 6 0 -0.044544 -1.470762 -1.698860 11 6 0 -0.042967 1.469700 -1.697874 12 1 0 -1.951348 2.506474 -0.200232 13 1 0 -3.629482 1.229423 1.129681 14 16 0 2.111198 -0.003268 0.871735 15 1 0 -0.034486 2.549545 -1.708792 16 1 0 0.734662 1.039091 -2.313392 17 1 0 0.732995 -1.040538 -2.314749 18 8 0 3.141974 0.003030 -0.084918 19 8 0 1.969892 0.004457 2.269752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346710 0.000000 3 C 2.469043 1.473230 0.000000 4 C 2.875053 2.526886 1.487883 0.000000 5 C 2.438148 2.832721 2.526890 1.473231 0.000000 6 C 1.458301 2.438156 2.875062 2.469044 1.346709 7 H 4.045505 2.703544 2.137695 3.486852 4.664375 8 H 1.089147 2.134115 3.470750 3.962722 3.393671 9 H 2.129642 1.090221 2.187586 3.499172 3.922864 10 C 3.674837 2.441758 1.343564 2.486005 3.780435 11 C 4.218106 3.780430 2.486006 1.343561 2.441750 12 H 3.441770 3.922870 3.499178 2.187588 1.090227 13 H 2.184178 3.393680 3.962730 3.470750 2.134112 14 S 5.045970 4.440047 3.650201 3.650810 4.441509 15 H 4.878891 4.664379 3.486863 2.137702 2.703535 16 H 4.920176 4.221181 2.772271 2.142702 3.453583 17 H 4.601648 3.453570 2.142676 2.772226 4.221140 18 O 6.088097 5.298951 4.243215 4.241438 5.296654 19 O 5.195705 4.850083 4.436763 4.434620 4.846957 6 7 8 9 10 6 C 0.000000 7 H 4.878900 0.000000 8 H 2.184173 4.766950 0.000000 9 H 3.441770 2.439687 2.493121 0.000000 10 C 4.218120 1.079923 4.573401 2.638145 0.000000 11 C 3.674829 4.020322 5.305024 4.658343 2.940463 12 H 2.129647 5.614158 4.305470 5.012953 4.658347 13 H 1.089146 5.937973 2.457916 4.305471 5.305038 14 S 5.046694 4.215379 5.876083 4.891696 3.661791 15 H 4.045496 5.100145 5.937962 5.614163 4.020332 16 H 4.601671 3.720908 6.004031 4.925307 2.698921 17 H 4.920149 1.799621 5.562065 3.719321 1.081193 18 O 6.087118 4.389511 6.989366 5.680232 3.864035 19 O 5.194280 5.137623 5.846125 5.271618 4.688721 11 12 13 14 15 11 C 0.000000 12 H 2.638134 0.000000 13 H 4.573390 2.493124 0.000000 14 S 3.662369 4.894098 5.877200 0.000000 15 H 1.079934 2.439665 4.766933 4.216626 0.000000 16 H 1.081200 3.719315 5.562080 3.623037 1.799611 17 H 2.698878 4.925259 6.004001 3.623403 3.720874 18 O 3.859611 5.676483 6.987983 1.406316 4.383104 19 O 4.684079 5.266596 5.844082 1.405162 5.130674 16 17 18 19 16 H 0.000000 17 H 2.079630 0.000000 18 O 3.440156 3.444468 0.000000 19 O 4.858135 4.862055 2.630257 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063618 0.5674385 0.5400146 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0626003095 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000369 -0.000001 -0.000447 Rot= 1.000000 -0.000001 -0.000042 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) = -0.133108900627E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9996 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.54D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.76D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008989 -0.000002356 -0.000010638 2 6 -0.000048086 0.000003593 -0.000050606 3 6 -0.000081542 -0.000002775 -0.000096941 4 6 -0.000080984 0.000002363 -0.000095825 5 6 -0.000047388 -0.000003665 -0.000049863 6 6 -0.000008832 0.000002214 -0.000010309 7 1 -0.000009751 0.000000227 -0.000011738 8 1 0.000002969 0.000000506 0.000000829 9 1 -0.000004159 0.000000391 -0.000004603 10 6 -0.000115837 0.000003141 -0.000134330 11 6 -0.000113181 -0.000003087 -0.000131652 12 1 -0.000004060 -0.000000391 -0.000004510 13 1 0.000002981 -0.000000519 0.000000857 14 16 0.000247002 -0.000015162 0.000422864 15 1 -0.000009424 -0.000000212 -0.000011396 16 1 -0.000012591 0.000000109 -0.000012899 17 1 -0.000012881 -0.000000117 -0.000013141 18 8 -0.000102794 0.000006607 0.000045279 19 8 0.000407547 0.000009132 0.000168622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422864 RMS 0.000098407 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019112369 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.92483 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.871462 -0.728900 0.529303 2 6 0 -1.965226 -1.416357 -0.191647 3 6 0 -0.938379 -0.744222 -1.006655 4 6 0 -0.937739 0.743635 -1.006366 5 6 0 -1.964477 1.416344 -0.191695 6 6 0 -2.871142 0.729399 0.529202 7 1 0 -0.044003 -2.550552 -1.718748 8 1 0 -3.629137 -1.228488 1.131439 9 1 0 -1.955671 -2.506469 -0.203462 10 6 0 -0.051543 -1.470730 -1.707263 11 6 0 -0.049805 1.469655 -1.706084 12 1 0 -1.954396 2.506458 -0.203626 13 1 0 -3.628679 1.229414 1.131154 14 16 0 2.116406 -0.003659 0.881108 15 1 0 -0.041313 2.549487 -1.717117 16 1 0 0.726442 1.038904 -2.323251 17 1 0 0.724587 -1.040360 -2.324831 18 8 0 3.138610 0.003368 -0.084729 19 8 0 1.988662 0.004929 2.280479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346711 0.000000 3 C 2.469051 1.473234 0.000000 4 C 2.875052 2.526868 1.487857 0.000000 5 C 2.438142 2.832701 2.526872 1.473234 0.000000 6 C 1.458299 2.438150 2.875063 2.469052 1.346710 7 H 4.045575 2.703615 2.137712 3.486820 4.664373 8 H 1.089141 2.134116 3.470755 3.962715 3.393659 9 H 2.129641 1.090218 2.187583 3.499145 3.922842 10 C 3.674844 2.441767 1.343556 2.485963 3.780405 11 C 4.218097 3.780399 2.485964 1.343553 2.441758 12 H 3.441763 3.922848 3.499152 2.187586 1.090225 13 H 2.184170 3.393669 3.962724 3.470754 2.134114 14 S 5.052580 4.450419 3.666578 3.667261 4.452069 15 H 4.878931 4.664377 3.486832 2.137720 2.703605 16 H 4.920072 4.221032 2.772109 2.142630 3.453554 17 H 4.601593 3.453540 2.142601 2.772060 4.220987 18 O 6.085575 5.298697 4.246254 4.244293 5.296172 19 O 5.217847 4.874903 4.464756 4.462382 4.871452 6 7 8 9 10 6 C 0.000000 7 H 4.878942 0.000000 8 H 2.184163 4.767033 0.000000 9 H 3.441763 2.439776 2.493128 0.000000 10 C 4.218113 1.079909 4.573411 2.638157 0.000000 11 C 3.674836 4.020231 5.305010 4.658300 2.940386 12 H 2.129647 5.614138 4.305459 5.012928 4.658304 13 H 1.089140 5.938012 2.457903 4.305460 5.305025 14 S 5.053399 4.232408 5.879977 4.901240 3.681299 15 H 4.045565 5.100040 5.938000 5.614144 4.020242 16 H 4.601618 3.720645 6.003917 4.925130 2.698697 17 H 4.920042 1.799651 5.562024 3.719336 1.081197 18 O 6.084500 4.395628 6.985623 5.680235 3.870744 19 O 5.216274 5.162947 5.865260 5.294794 4.716152 11 12 13 14 15 11 C 0.000000 12 H 2.638145 0.000000 13 H 4.573398 2.493131 0.000000 14 S 3.681940 4.903954 5.881241 0.000000 15 H 1.079922 2.439753 4.767015 4.233802 0.000000 16 H 1.081204 3.719330 5.562040 3.645113 1.799641 17 H 2.698650 4.925077 6.003885 3.645538 3.720608 18 O 3.865848 5.676118 6.984108 1.406340 4.388545 19 O 4.710993 5.289247 5.863005 1.405216 5.155225 16 17 18 19 16 H 0.000000 17 H 2.079266 0.000000 18 O 3.449909 3.454697 0.000000 19 O 4.884325 4.888700 2.629941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012298 0.5653463 0.5373605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8300406527 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000366 -0.000001 -0.000439 Rot= 1.000000 -0.000001 -0.000039 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) = -0.133516353533E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9996 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.06D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.65D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.79D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011144 -0.000002120 -0.000012906 2 6 -0.000045700 0.000003207 -0.000047842 3 6 -0.000075038 -0.000002523 -0.000088367 4 6 -0.000074442 0.000002084 -0.000087164 5 6 -0.000044937 -0.000003285 -0.000047035 6 6 -0.000010973 0.000001963 -0.000012550 7 1 -0.000008884 0.000000202 -0.000010591 8 1 0.000002350 0.000000448 0.000000395 9 1 -0.000003950 0.000000351 -0.000004333 10 6 -0.000105404 0.000002790 -0.000121134 11 6 -0.000102544 -0.000002726 -0.000118268 12 1 -0.000003843 -0.000000352 -0.000004233 13 1 0.000002362 -0.000000463 0.000000426 14 16 0.000233686 -0.000016029 0.000396604 15 1 -0.000008531 -0.000000187 -0.000010222 16 1 -0.000011328 0.000000106 -0.000011538 17 1 -0.000011639 -0.000000111 -0.000011799 18 8 -0.000108478 0.000006945 0.000043305 19 8 0.000388435 0.000009700 0.000147250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396604 RMS 0.000092299 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021644990 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16913 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.872502 -0.728902 0.528485 2 6 0 -1.968228 -1.416352 -0.194935 3 6 0 -0.943391 -0.744215 -1.012473 4 6 0 -0.942690 0.743616 -1.012111 5 6 0 -1.967427 1.416330 -0.194923 6 6 0 -2.872163 0.729395 0.528405 7 1 0 -0.050897 -2.550508 -1.727067 8 1 0 -3.628645 -1.228484 1.132537 9 1 0 -1.958855 -2.506461 -0.206976 10 6 0 -0.058365 -1.470701 -1.715374 11 6 0 -0.056441 1.469613 -1.713971 12 1 0 -1.957496 2.506441 -0.207044 13 1 0 -3.628168 1.229405 1.132273 14 16 0 2.121601 -0.004105 0.890482 15 1 0 -0.047929 2.549432 -1.725103 16 1 0 0.718525 1.038725 -2.332659 17 1 0 0.716453 -1.040192 -2.334497 18 8 0 3.134834 0.003751 -0.084790 19 8 0 2.007832 0.005469 2.291104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346713 0.000000 3 C 2.469059 1.473237 0.000000 4 C 2.875052 2.526849 1.487831 0.000000 5 C 2.438135 2.832682 2.526854 1.473237 0.000000 6 C 1.458296 2.438144 2.875064 2.469061 1.346711 7 H 4.045642 2.703683 2.137729 3.486791 4.664371 8 H 1.089134 2.134118 3.470760 3.962707 3.393646 9 H 2.129641 1.090216 2.187579 3.499119 3.922819 10 C 3.674852 2.441775 1.343549 2.485922 3.780376 11 C 4.218089 3.780370 2.485923 1.343546 2.441765 12 H 3.441756 3.922827 3.499127 2.187583 1.090224 13 H 2.184161 3.393657 3.962718 3.470759 2.134115 14 S 5.059392 4.460861 3.682822 3.683589 4.462723 15 H 4.878969 4.664376 3.486804 2.137738 2.703672 16 H 4.919972 4.220890 2.771954 2.142562 3.453526 17 H 4.601540 3.453511 2.142530 2.771900 4.220840 18 O 6.082843 5.298119 4.248761 4.246590 5.295336 19 O 5.240590 4.900104 4.492813 4.490174 4.896278 6 7 8 9 10 6 C 0.000000 7 H 4.878981 0.000000 8 H 2.184154 4.767113 0.000000 9 H 3.441755 2.439861 2.493134 0.000000 10 C 4.218107 1.079896 4.573419 2.638167 0.000000 11 C 3.674842 4.020146 5.304995 4.658259 2.940315 12 H 2.129647 5.614118 4.305448 5.012903 4.658263 13 H 1.089133 5.938050 2.457889 4.305449 5.305013 14 S 5.060317 4.249174 5.884133 4.910837 3.700493 15 H 4.045631 5.099941 5.938037 5.614125 4.020158 16 H 4.601567 3.720395 6.003808 4.924960 2.698484 17 H 4.919940 1.799681 5.561983 3.719350 1.081201 18 O 6.081660 4.401158 6.981757 5.679944 3.876769 19 O 5.238848 5.188168 5.885132 5.318346 4.743429 11 12 13 14 15 11 C 0.000000 12 H 2.638153 0.000000 13 H 4.573405 2.493138 0.000000 14 S 3.701201 4.913903 5.885564 0.000000 15 H 1.079910 2.439835 4.767093 4.250728 0.000000 16 H 1.081209 3.719344 5.562001 3.666709 1.799670 17 H 2.698432 4.924903 6.003774 3.667207 3.720354 18 O 3.871333 5.675406 6.980091 1.406363 4.393301 19 O 4.737675 5.312196 5.882636 1.405268 5.179557 16 17 18 19 16 H 0.000000 17 H 2.078918 0.000000 18 O 3.458704 3.464038 0.000000 19 O 4.910103 4.915002 2.629641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963718 0.5632321 0.5347336 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6020645160 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\hyt215\Desktop\Transition States\THY-TS-23-Chela-FreezeOpt-TS-IRC.chk" B after Tr= -0.000364 -0.000001 -0.000431 Rot= 1.000000 -0.000001 -0.000035 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) = -0.133895697944E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9996 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.09D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.72D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.79D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013314 -0.000001872 -0.000015012 2 6 -0.000043411 0.000002802 -0.000045153 3 6 -0.000068760 -0.000002257 -0.000080072 4 6 -0.000068107 0.000001785 -0.000078766 5 6 -0.000042586 -0.000002887 -0.000044275 6 6 -0.000013128 0.000001699 -0.000014623 7 1 -0.000008046 0.000000178 -0.000009488 8 1 0.000001729 0.000000387 -0.000000002 9 1 -0.000003751 0.000000311 -0.000004071 10 6 -0.000095268 0.000002432 -0.000108426 11 6 -0.000092189 -0.000002357 -0.000105339 12 1 -0.000003635 -0.000000310 -0.000003963 13 1 0.000001743 -0.000000404 0.000000030 14 16 0.000221208 -0.000016973 0.000370968 15 1 -0.000007663 -0.000000161 -0.000009090 16 1 -0.000010085 0.000000097 -0.000010232 17 1 -0.000010419 -0.000000104 -0.000010510 18 8 -0.000113909 0.000007308 0.000042033 19 8 0.000369589 0.000010326 0.000125990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370968 RMS 0.000086444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024656446 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.41343 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41343 2 -0.01735 -14.16913 3 -0.01731 -13.92483 4 -0.01727 -13.68053 5 -0.01722 -13.43622 6 -0.01717 -13.19191 7 -0.01712 -12.94761 8 -0.01706 -12.70330 9 -0.01700 -12.45899 10 -0.01694 -12.21467 11 -0.01688 -11.97036 12 -0.01681 -11.72605 13 -0.01673 -11.48174 14 -0.01666 -11.23742 15 -0.01658 -10.99311 16 -0.01650 -10.74880 17 -0.01641 -10.50448 18 -0.01632 -10.26017 19 -0.01623 -10.01585 20 -0.01614 -9.77154 21 -0.01604 -9.52723 22 -0.01593 -9.28291 23 -0.01583 -9.03860 24 -0.01572 -8.79428 25 -0.01560 -8.54997 26 -0.01549 -8.30566 27 -0.01536 -8.06134 28 -0.01523 -7.81703 29 -0.01510 -7.57272 30 -0.01495 -7.32841 31 -0.01480 -7.08410 32 -0.01464 -6.83979 33 -0.01447 -6.59547 34 -0.01429 -6.35116 35 -0.01409 -6.10685 36 -0.01388 -5.86254 37 -0.01366 -5.61822 38 -0.01341 -5.37391 39 -0.01315 -5.12961 40 -0.01286 -4.88531 41 -0.01255 -4.64102 42 -0.01221 -4.39673 43 -0.01184 -4.15246 44 -0.01143 -3.90819 45 -0.01098 -3.66393 46 -0.01049 -3.41968 47 -0.00995 -3.17543 48 -0.00935 -2.93118 49 -0.00869 -2.68693 50 -0.00797 -2.44268 51 -0.00718 -2.19842 52 -0.00634 -1.95415 53 -0.00543 -1.70988 54 -0.00448 -1.46560 55 -0.00351 -1.22131 56 -0.00254 -0.97703 57 -0.00162 -0.73276 58 -0.00082 -0.48849 59 -0.00023 -0.24426 60 0.00000 0.00000 61 -0.00030 0.24427 62 -0.00137 0.48850 63 -0.00339 0.73277 64 -0.00647 0.97705 65 -0.01052 1.22134 66 -0.01536 1.46563 67 -0.02077 1.70991 68 -0.02654 1.95419 69 -0.03251 2.19847 70 -0.03853 2.44275 71 -0.04447 2.68703 72 -0.05023 2.93131 73 -0.05571 3.17559 74 -0.06082 3.41986 75 -0.06548 3.66411 76 -0.06964 3.90832 77 -0.07325 4.15247 78 -0.07630 4.39650 79 -0.07884 4.64038 80 -0.08093 4.88416 81 -0.08267 5.12800 82 -0.08414 5.37199 83 -0.08540 5.61605 84 -0.08647 5.86009 85 -0.08740 6.10409 86 -0.08822 6.34804 87 -0.08895 6.59202 88 -0.08962 6.83608 89 -0.09026 7.08023 90 -0.09087 7.32445 91 -0.09145 7.56871 92 -0.09202 7.81299 93 -0.09257 8.05729 94 -0.09310 8.30160 95 -0.09362 8.54591 96 -0.09413 8.79022 97 -0.09462 9.03453 98 -0.09510 9.27884 99 -0.09556 9.52315 100 -0.09601 9.76747 101 -0.09645 10.01178 102 -0.09687 10.25609 103 -0.09728 10.50040 104 -0.09768 10.74472 105 -0.09807 10.98903 106 -0.09845 11.23334 107 -0.09881 11.47766 108 -0.09916 11.72197 109 -0.09950 11.96628 110 -0.09983 12.21060 111 -0.10014 12.45491 112 -0.10045 12.69922 113 -0.10075 12.94354 114 -0.10103 13.18785 115 -0.10130 13.43216 116 -0.10157 13.67648 117 -0.10182 13.92079 118 -0.10207 14.16510 119 -0.10230 14.40942 120 -0.10252 14.65373 121 -0.10274 14.89804 122 -0.10295 15.14236 123 -0.10314 15.38667 124 -0.10333 15.63098 125 -0.10351 15.87530 126 -0.10369 16.11961 127 -0.10385 16.36392 128 -0.10400 16.60823 129 -0.10415 16.85255 130 -0.10429 17.09686 131 -0.10442 17.34117 132 -0.10455 17.58549 133 -0.10467 17.82980 134 -0.10478 18.07411 135 -0.10488 18.31843 136 -0.10498 18.56274 137 -0.10507 18.80705 138 -0.10515 19.05137 139 -0.10523 19.29568 140 -0.10529 19.54000 141 -0.10536 19.78431 142 -0.10541 20.02863 143 -0.10547 20.27294 144 -0.10551 20.51726 145 -0.10555 20.76158 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.872502 -0.728902 0.528485 2 6 0 -1.968228 -1.416352 -0.194935 3 6 0 -0.943391 -0.744215 -1.012473 4 6 0 -0.942690 0.743616 -1.012111 5 6 0 -1.967427 1.416330 -0.194923 6 6 0 -2.872163 0.729395 0.528405 7 1 0 -0.050897 -2.550508 -1.727067 8 1 0 -3.628645 -1.228484 1.132537 9 1 0 -1.958855 -2.506461 -0.206976 10 6 0 -0.058365 -1.470701 -1.715374 11 6 0 -0.056441 1.469613 -1.713971 12 1 0 -1.957496 2.506441 -0.207044 13 1 0 -3.628168 1.229405 1.132273 14 16 0 2.121601 -0.004105 0.890482 15 1 0 -0.047929 2.549432 -1.725103 16 1 0 0.718525 1.038725 -2.332659 17 1 0 0.716453 -1.040192 -2.334497 18 8 0 3.134834 0.003751 -0.084790 19 8 0 2.007832 0.005469 2.291104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346713 0.000000 3 C 2.469059 1.473237 0.000000 4 C 2.875052 2.526849 1.487831 0.000000 5 C 2.438135 2.832682 2.526854 1.473237 0.000000 6 C 1.458296 2.438144 2.875064 2.469061 1.346711 7 H 4.045642 2.703683 2.137729 3.486791 4.664371 8 H 1.089134 2.134118 3.470760 3.962707 3.393646 9 H 2.129641 1.090216 2.187579 3.499119 3.922819 10 C 3.674852 2.441775 1.343549 2.485922 3.780376 11 C 4.218089 3.780370 2.485923 1.343546 2.441765 12 H 3.441756 3.922827 3.499127 2.187583 1.090224 13 H 2.184161 3.393657 3.962718 3.470759 2.134115 14 S 5.059392 4.460861 3.682822 3.683589 4.462723 15 H 4.878969 4.664376 3.486804 2.137738 2.703672 16 H 4.919972 4.220890 2.771954 2.142562 3.453526 17 H 4.601540 3.453511 2.142530 2.771900 4.220840 18 O 6.082843 5.298119 4.248761 4.246590 5.295336 19 O 5.240590 4.900104 4.492813 4.490174 4.896278 6 7 8 9 10 6 C 0.000000 7 H 4.878981 0.000000 8 H 2.184154 4.767113 0.000000 9 H 3.441755 2.439861 2.493134 0.000000 10 C 4.218107 1.079896 4.573419 2.638167 0.000000 11 C 3.674842 4.020146 5.304995 4.658259 2.940315 12 H 2.129647 5.614118 4.305448 5.012903 4.658263 13 H 1.089133 5.938050 2.457889 4.305449 5.305013 14 S 5.060317 4.249174 5.884133 4.910837 3.700493 15 H 4.045631 5.099941 5.938037 5.614125 4.020158 16 H 4.601567 3.720395 6.003808 4.924960 2.698484 17 H 4.919940 1.799681 5.561983 3.719350 1.081201 18 O 6.081660 4.401158 6.981757 5.679944 3.876769 19 O 5.238848 5.188168 5.885132 5.318346 4.743429 11 12 13 14 15 11 C 0.000000 12 H 2.638153 0.000000 13 H 4.573405 2.493138 0.000000 14 S 3.701201 4.913903 5.885564 0.000000 15 H 1.079910 2.439835 4.767093 4.250728 0.000000 16 H 1.081209 3.719344 5.562001 3.666709 1.799670 17 H 2.698432 4.924903 6.003774 3.667207 3.720354 18 O 3.871333 5.675406 6.980091 1.406363 4.393301 19 O 4.737675 5.312196 5.882636 1.405268 5.179557 16 17 18 19 16 H 0.000000 17 H 2.078918 0.000000 18 O 3.458704 3.464038 0.000000 19 O 4.910103 4.915002 2.629641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963718 0.5632321 0.5347336 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03312 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11231 0.13537 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21035 0.21336 0.21540 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.132941 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174445 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.946229 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.946485 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174212 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.133122 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841592 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851655 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847576 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.369187 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.368968 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847556 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.851629 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.856726 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841552 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.835995 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.836017 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576386 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.567730 Mulliken charges: 1 1 C -0.132941 2 C -0.174445 3 C 0.053771 4 C 0.053515 5 C -0.174212 6 C -0.133122 7 H 0.158408 8 H 0.148345 9 H 0.152424 10 C -0.369187 11 C -0.368968 12 H 0.152444 13 H 0.148371 14 S 1.143274 15 H 0.158448 16 H 0.164005 17 H 0.163983 18 O -0.576386 19 O -0.567730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015404 2 C -0.022021 3 C 0.053771 4 C 0.053515 5 C -0.021768 6 C 0.015250 10 C -0.046796 11 C -0.046514 14 S 1.143274 18 O -0.576386 19 O -0.567730 APT charges: 1 1 C -0.132941 2 C -0.174445 3 C 0.053771 4 C 0.053515 5 C -0.174212 6 C -0.133122 7 H 0.158408 8 H 0.148345 9 H 0.152424 10 C -0.369187 11 C -0.368968 12 H 0.152444 13 H 0.148371 14 S 1.143274 15 H 0.158448 16 H 0.164005 17 H 0.163983 18 O -0.576386 19 O -0.567730 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015404 2 C -0.022021 3 C 0.053771 4 C 0.053515 5 C -0.021768 6 C 0.015250 10 C -0.046796 11 C -0.046514 14 S 1.143274 18 O -0.576386 19 O -0.567730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4961 Y= -0.0377 Z= -0.6504 Tot= 2.5797 N-N= 3.206020645160D+02 E-N=-5.697968647154D+02 KE=-3.403486687658D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.164 0.057 70.632 -51.869 0.078 77.914 This type of calculation cannot be archived. THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 9 minutes 5.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 18:30:22 2017.