Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13896. 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 24-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break T S 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 -0.83343 2.76466 -0.72399 C -0.83343 1.59836 -1.41358 C -0.86577 0.31178 -0.72992 C -0.86577 0.31178 0.72992 C -0.83343 1.59836 1.41358 C -0.83343 2.76466 0.72399 H -0.82871 3.7286 -1.23183 H -0.82589 1.58231 -2.50333 H -0.82589 1.58231 2.50333 H -0.82871 3.7286 1.23183 C -0.68288 -0.8665 1.41321 H -1.0792 -1.82519 1.09227 H -0.42292 -0.8707 2.46557 C -0.68288 -0.8665 -1.41321 H -0.42292 -0.8707 -2.46557 H -1.0792 -1.82519 -1.09227 S 1.11832 -1.47158 0. O 2.18441 -0.52763 0. O 1.1914 -2.89542 0. 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 -0.833434 2.764663 -0.723992 2 6 0 -0.833434 1.598364 -1.413580 3 6 0 -0.865769 0.311776 -0.729923 4 6 0 -0.865769 0.311776 0.729923 5 6 0 -0.833434 1.598364 1.413580 6 6 0 -0.833434 2.764663 0.723992 7 1 0 -0.828713 3.728595 -1.231827 8 1 0 -0.825892 1.582305 -2.503327 9 1 0 -0.825892 1.582305 2.503327 10 1 0 -0.828713 3.728595 1.231827 11 6 0 -0.682877 -0.866498 1.413208 12 1 0 -1.079199 -1.825186 1.092266 13 1 0 -0.422919 -0.870699 2.465572 14 6 0 -0.682877 -0.866498 -1.413208 15 1 0 -0.422919 -0.870699 -2.465572 16 1 0 -1.079199 -1.825186 -1.092266 17 16 0 1.118321 -1.471579 0.000000 18 8 0 2.184411 -0.527634 0.000000 19 8 0 1.191401 -2.895418 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453107 1.457306 0.000000 4 C 2.851591 2.500192 1.459846 0.000000 5 C 2.435050 2.827160 2.500192 1.457306 0.000000 6 C 1.447984 2.435050 2.851591 2.453107 1.354911 7 H 1.089534 2.137976 3.453684 3.940113 3.396481 8 H 2.136366 1.089891 2.181925 3.474153 3.916947 9 H 3.437094 3.916947 3.474153 2.181925 1.089891 10 H 2.180462 3.396481 3.940113 3.453684 2.137976 11 C 4.216114 3.753524 2.452507 1.374284 2.469456 12 H 4.942257 4.249748 2.816475 2.177947 3.447367 13 H 4.853627 4.616559 3.435921 2.146355 2.715047 14 C 3.699056 2.469456 1.374284 2.452507 3.753524 15 H 4.051849 2.715047 2.146355 3.435921 4.616559 16 H 4.611154 3.447367 2.177947 2.816475 4.249748 17 S 4.720091 3.902833 2.765819 2.765819 3.902833 18 O 4.524464 3.952906 3.246690 3.246690 3.952906 19 O 6.054803 5.127596 3.879540 3.879540 5.127596 6 7 8 9 10 6 C 0.000000 7 H 2.180462 0.000000 8 H 3.437094 2.494650 0.000000 9 H 2.136366 4.307893 5.006654 0.000000 10 H 1.089534 2.463654 4.307893 2.494650 0.000000 11 C 3.699056 5.303995 4.621292 2.684297 4.600983 12 H 4.611154 6.025665 4.960186 3.696789 5.561178 13 H 4.051849 5.915144 5.556039 2.486170 4.779153 14 C 4.216114 4.600983 2.684297 4.621292 5.303995 15 H 4.853627 4.779153 2.486170 5.556039 5.915144 16 H 4.942257 5.561178 3.696789 4.960186 6.025665 17 S 4.720091 5.687719 4.401456 4.401456 5.687719 18 O 4.524464 5.358339 4.447518 4.447518 5.358339 19 O 6.054803 7.033904 5.512361 5.512361 7.033904 11 12 13 14 15 11 C 0.000000 12 H 1.085890 0.000000 13 H 1.084005 1.796585 0.000000 14 C 2.826416 2.711744 3.887484 0.000000 15 H 3.887484 3.741652 4.931144 1.084005 0.000000 16 H 2.711744 2.184532 3.741652 1.085890 1.796585 17 S 2.368036 2.479350 2.969095 2.368036 2.969095 18 O 3.214549 3.678021 3.604845 3.214549 3.604845 19 O 3.102675 2.737529 3.575551 3.102675 3.575551 16 17 18 19 16 H 0.000000 17 S 2.479350 0.000000 18 O 3.678021 1.423931 0.000000 19 O 2.737529 1.425713 2.567581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.0052790 0.7011202 0.6546367 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 337.7116849827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173708681E-02 A.U. after 19 cycles NFock= 18 Conv=0.73D-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=1.46D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.84D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.32D-04 Max=6.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.04D-05 Max=8.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.59D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.02D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.64D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.61D-09 Max=3.08D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -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 4.125512 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172170 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948791 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948791 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172170 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125512 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844514 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412627 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412627 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834116 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659636 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643899 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 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.672865 Mulliken charges: 1 1 C -0.125512 2 C -0.172170 3 C 0.051209 4 C 0.051209 5 C -0.172170 6 C -0.125512 7 H 0.150227 8 H 0.155486 9 H 0.155486 10 H 0.150227 11 C -0.412627 12 H 0.175703 13 H 0.165884 14 C -0.412627 15 H 0.165884 16 H 0.175703 17 S 1.340364 18 O -0.643899 19 O -0.672865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024715 2 C -0.016684 3 C 0.051209 4 C 0.051209 5 C -0.016684 6 C 0.024715 11 C -0.071040 14 C -0.071040 17 S 1.340364 18 O -0.643899 19 O -0.672865 APT charges: 1 1 C -0.125512 2 C -0.172170 3 C 0.051209 4 C 0.051209 5 C -0.172170 6 C -0.125512 7 H 0.150227 8 H 0.155486 9 H 0.155486 10 H 0.150227 11 C -0.412627 12 H 0.175703 13 H 0.165884 14 C -0.412627 15 H 0.165884 16 H 0.175703 17 S 1.340364 18 O -0.643899 19 O -0.672865 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024715 2 C -0.016684 3 C 0.051209 4 C 0.051209 5 C -0.016684 6 C 0.024715 11 C -0.071040 14 C -0.071040 17 S 1.340364 18 O -0.643899 19 O -0.672865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6918 Y= 1.3240 Z= 0.0000 Tot= 2.9998 N-N= 3.377116849827D+02 E-N=-6.035222925149D+02 KE=-3.434125099252D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 49.875 -9.274 146.332 0.000 0.000 83.746 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 0.000000079 -0.000001504 -0.000002833 2 6 0.000000942 0.000003401 -0.000000274 3 6 0.000000275 -0.000007120 -0.000005157 4 6 0.000000275 -0.000007120 0.000005157 5 6 0.000000942 0.000003401 0.000000274 6 6 0.000000079 -0.000001504 0.000002833 7 1 -0.000000034 0.000000172 -0.000000125 8 1 -0.000000098 0.000000092 -0.000000077 9 1 -0.000000098 0.000000092 0.000000077 10 1 -0.000000034 0.000000172 0.000000125 11 6 -0.000008012 0.000006531 0.000000327 12 1 0.000001853 0.000000089 -0.000000182 13 1 0.000000737 -0.000000214 -0.000000532 14 6 -0.000008012 0.000006531 -0.000000327 15 1 0.000000737 -0.000000214 0.000000532 16 1 0.000001853 0.000000089 0.000000182 17 16 0.000007177 -0.000002419 0.000000000 18 8 0.000001127 0.000000599 0.000000000 19 8 0.000000211 -0.000001073 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008012 RMS 0.000002912 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 -0.870869 2.795424 -0.722806 2 6 0 -0.871132 1.627214 -1.412901 3 6 0 -0.901982 0.345058 -0.727124 4 6 0 -0.901982 0.345058 0.727124 5 6 0 -0.871132 1.627214 1.412901 6 6 0 -0.870869 2.795424 0.722806 7 1 0 -0.866013 3.758482 -1.232234 8 1 0 -0.863574 1.611470 -2.502516 9 1 0 -0.863574 1.611470 2.502516 10 1 0 -0.866013 3.758482 1.232234 11 6 0 -0.703158 -0.841598 1.404518 12 1 0 -1.129665 -1.791977 1.095231 13 1 0 -0.435813 -0.844350 2.455238 14 6 0 -0.703158 -0.841598 -1.404518 15 1 0 -0.435813 -0.844350 -2.455238 16 1 0 -1.129665 -1.791977 -1.095231 17 16 0 1.069729 -1.437472 0.000000 18 8 0 2.144203 -0.499813 0.000000 19 8 0 1.155070 -2.862344 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356814 0.000000 3 C 2.450567 1.454361 0.000000 4 C 2.847378 2.494912 1.454249 0.000000 5 C 2.434330 2.825803 2.494912 1.454361 0.000000 6 C 1.445613 2.434330 2.847378 2.450567 1.356814 7 H 1.089505 2.138918 3.450782 3.935968 3.396920 8 H 2.137561 1.089755 2.181121 3.469273 3.915456 9 H 3.435768 3.915456 3.469273 2.181121 1.089755 10 H 2.179377 3.396920 3.935968 3.450782 2.138918 11 C 4.216819 3.749813 2.447771 1.380776 2.474534 12 H 4.941304 4.248346 2.817754 2.180427 3.443635 13 H 4.851514 4.610926 3.429203 2.149042 2.717462 14 C 3.704157 2.474534 1.380776 2.447771 3.749813 15 H 4.054448 2.717462 2.149042 3.429203 4.610926 16 H 4.609764 3.443635 2.180427 2.817754 4.248346 17 S 4.712300 3.893011 2.755679 2.755679 3.893011 18 O 4.524566 3.951301 3.243726 3.243726 3.951301 19 O 6.052868 5.124248 3.879123 3.879123 5.124248 6 7 8 9 10 6 C 0.000000 7 H 2.179377 0.000000 8 H 3.435768 2.494651 0.000000 9 H 2.137561 4.307902 5.005032 0.000000 10 H 1.089505 2.464467 4.307902 2.494651 0.000000 11 C 3.704157 5.304688 4.616079 2.692373 4.606184 12 H 4.609764 6.024467 4.959641 3.692520 5.558406 13 H 4.054448 5.913424 5.549176 2.493244 4.781932 14 C 4.216819 4.606184 2.692373 4.616079 5.304688 15 H 4.851514 4.781932 2.493244 5.549176 5.913424 16 H 4.941304 5.558406 3.692520 4.959641 6.024467 17 S 4.712300 5.680091 4.392754 4.392754 5.680091 18 O 4.524566 5.358440 4.445990 4.445990 5.358440 19 O 6.052868 7.031252 5.509312 5.509312 7.031252 11 12 13 14 15 11 C 0.000000 12 H 1.086641 0.000000 13 H 1.084202 1.796955 0.000000 14 C 2.809036 2.708113 3.869005 0.000000 15 H 3.869005 3.739687 4.910476 1.084202 0.000000 16 H 2.708113 2.190463 3.739687 1.086641 1.796955 17 S 2.338988 2.482447 2.940518 2.338988 2.940518 18 O 3.193267 3.686114 3.578182 3.193267 3.578182 19 O 3.083682 2.750497 3.554068 3.083682 3.554068 16 17 18 19 16 H 0.000000 17 S 2.482447 0.000000 18 O 3.686114 1.426078 0.000000 19 O 2.750497 1.427425 2.561237 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.0207355 0.7029739 0.6560897 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 338.0026021155 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.069705 0.057628 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370017396335E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-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=1.46D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.90D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.69D-04 Max=7.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.05D-04 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.90D-05 Max=2.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.68D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.32D-06 Max=2.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.86D-07 Max=5.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=8.12D-08 Max=7.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.59D-08 Max=1.86D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.44D-09 Max=3.57D-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 -0.000102665 0.000205646 0.000524549 2 6 -0.000216871 -0.000681786 0.000139153 3 6 0.000121830 0.001214033 0.000967211 4 6 0.000121830 0.001214033 -0.000967211 5 6 -0.000216871 -0.000681786 -0.000139153 6 6 -0.000102665 0.000205646 -0.000524549 7 1 0.000002457 -0.000015264 -0.000004764 8 1 -0.000006242 -0.000023088 0.000016564 9 1 -0.000006242 -0.000023088 -0.000016564 10 1 0.000002457 -0.000015264 0.000004764 11 6 0.004032024 -0.001995263 -0.002003724 12 1 -0.000270933 0.000272091 0.000212038 13 1 0.000362086 -0.000072109 -0.000203226 14 6 0.004032024 -0.001995263 0.002003724 15 1 0.000362086 -0.000072109 0.000203226 16 1 -0.000270933 0.000272091 -0.000212038 17 16 -0.007033211 0.002192403 0.000000000 18 8 -0.000978614 -0.000820587 0.000000000 19 8 0.000168452 0.000819665 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007033211 RMS 0.001404376 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 = 0.000004812 at pt 43 Maximum DWI gradient std dev = 0.055030465 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 -0.871287 2.795903 -0.721190 2 6 0 -0.872033 1.625154 -1.412146 3 6 0 -0.901239 0.348703 -0.723809 4 6 0 -0.901239 0.348703 0.723809 5 6 0 -0.872033 1.625154 1.412146 6 6 0 -0.871287 2.795903 0.721190 7 1 0 -0.865883 3.757813 -1.232681 8 1 0 -0.864008 1.610177 -2.501596 9 1 0 -0.864008 1.610177 2.501596 10 1 0 -0.865883 3.757813 1.232681 11 6 0 -0.686474 -0.848130 1.395683 12 1 0 -1.146104 -1.787888 1.100665 13 1 0 -0.415630 -0.847847 2.445666 14 6 0 -0.686474 -0.848130 -1.395683 15 1 0 -0.415630 -0.847847 -2.445666 16 1 0 -1.146104 -1.787888 -1.100665 17 16 0 1.058602 -1.434005 0.000000 18 8 0 2.141265 -0.502368 0.000000 19 8 0 1.155649 -2.859844 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359439 0.000000 3 C 2.447385 1.450513 0.000000 4 C 2.842131 2.488470 1.447618 0.000000 5 C 2.433471 2.824293 2.488470 1.450513 0.000000 6 C 1.442381 2.433471 2.842131 2.447385 1.359439 7 H 1.089460 2.140206 3.447061 3.930793 3.397556 8 H 2.139122 1.089582 2.180190 3.463515 3.913779 9 H 3.433999 3.913779 3.463515 2.180190 1.089582 10 H 2.177823 3.397556 3.930793 3.447061 2.140206 11 C 4.218328 3.746394 2.443518 1.389226 2.480290 12 H 4.940225 4.247140 2.820229 2.183347 3.438167 13 H 4.849074 4.605079 3.422444 2.152287 2.718860 14 C 3.710536 2.480290 1.389226 2.443518 3.746394 15 H 4.056890 2.718860 2.152287 3.422444 4.605079 16 H 4.607675 3.438167 2.183347 2.820229 4.247140 17 S 4.704967 3.883293 2.746439 2.746439 3.883293 18 O 4.524839 3.949743 3.241150 3.241150 3.949743 19 O 6.051121 5.120631 3.879365 3.879365 5.120631 6 7 8 9 10 6 C 0.000000 7 H 2.177823 0.000000 8 H 3.433999 2.494491 0.000000 9 H 2.139122 4.307803 5.003191 0.000000 10 H 1.089460 2.465362 4.307803 2.494491 0.000000 11 C 3.710536 5.306147 4.611244 2.701451 4.612318 12 H 4.607675 6.023108 4.960112 3.686331 5.554346 13 H 4.056890 5.911436 5.542412 2.499211 4.783949 14 C 4.218328 4.612318 2.701451 4.611244 5.306147 15 H 4.849074 4.783949 2.499211 5.542412 5.911436 16 H 4.940225 5.554346 3.686331 4.960112 6.023108 17 S 4.704967 5.672576 4.384228 4.384228 5.672576 18 O 4.524839 5.358319 4.444378 4.444378 5.358319 19 O 6.051121 7.028477 5.506187 5.506187 7.028477 11 12 13 14 15 11 C 0.000000 12 H 1.086941 0.000000 13 H 1.084353 1.796190 0.000000 14 C 2.791365 2.706688 3.850885 0.000000 15 H 3.850885 3.740820 4.891332 1.084353 0.000000 16 H 2.706688 2.201331 3.740820 1.086941 1.796190 17 S 2.310080 2.489463 2.915171 2.310080 2.915171 18 O 3.172315 3.697407 3.555045 3.172315 3.555045 19 O 3.064040 2.767422 3.535299 3.064040 3.535299 16 17 18 19 16 H 0.000000 17 S 2.489463 0.000000 18 O 3.697407 1.428323 0.000000 19 O 2.767422 1.429138 2.555217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.0360074 0.7046812 0.6575013 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 338.2770195574 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000068 -0.000031 0.000000 Rot= 1.000000 0.000000 0.000000 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263625229866E-02 A.U. after 15 cycles NFock= 14 Conv=0.26D-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=1.46D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.93D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.99D-04 Max=8.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.18D-04 Max=1.11D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.59D-06 Max=9.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=5.18D-07 Max=6.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=9.45D-08 Max=8.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.70D-08 Max=1.98D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.19D-09 Max=4.61D-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 -0.000242615 0.000420835 0.001129375 2 6 -0.000551280 -0.001437658 0.000385413 3 6 0.000391564 0.002527012 0.001975951 4 6 0.000391564 0.002527012 -0.001975951 5 6 -0.000551280 -0.001437658 -0.000385413 6 6 -0.000242615 0.000420835 -0.001129375 7 1 0.000011978 -0.000034168 -0.000017579 8 1 -0.000015424 -0.000058398 0.000042687 9 1 -0.000015424 -0.000058398 -0.000042687 10 1 0.000011978 -0.000034168 0.000017579 11 6 0.009504013 -0.004305113 -0.004961993 12 1 -0.000712588 0.000449005 0.000392567 13 1 0.000886713 -0.000169139 -0.000453529 14 6 0.009504013 -0.004305113 0.004961993 15 1 0.000886713 -0.000169139 0.000453529 16 1 -0.000712588 0.000449005 -0.000392567 17 16 -0.016665541 0.005207869 0.000000000 18 8 -0.002259849 -0.001917244 0.000000000 19 8 0.000380663 0.001924622 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.016665541 RMS 0.003290571 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 = 0.000005562 at pt 69 Maximum DWI gradient std dev = 0.025506242 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 = 0.48849 # 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 -0.871712 2.796542 -0.719312 2 6 0 -0.873035 1.622847 -1.411414 3 6 0 -0.900467 0.352851 -0.720449 4 6 0 -0.900467 0.352851 0.720449 5 6 0 -0.873035 1.622847 1.411414 6 6 0 -0.871712 2.796542 0.719312 7 1 0 -0.865550 3.757134 -1.233147 8 1 0 -0.864303 1.608986 -2.500686 9 1 0 -0.864303 1.608986 2.500686 10 1 0 -0.865550 3.757134 1.233147 11 6 0 -0.669823 -0.855152 1.386918 12 1 0 -1.163300 -1.782748 1.107447 13 1 0 -0.397308 -0.851128 2.436633 14 6 0 -0.669823 -0.855152 -1.386918 15 1 0 -0.397308 -0.851128 -2.436633 16 1 0 -1.163300 -1.782748 -1.107447 17 16 0 1.047735 -1.430612 0.000000 18 8 0 2.138362 -0.504825 0.000000 19 8 0 1.156125 -2.857351 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362559 0.000000 3 C 2.443861 1.446055 0.000000 4 C 2.836436 2.481629 1.440897 0.000000 5 C 2.432603 2.822828 2.481629 1.446055 0.000000 6 C 1.438624 2.432603 2.836436 2.443861 1.362559 7 H 1.089404 2.141733 3.442851 3.925162 3.398373 8 H 2.140944 1.089395 2.179089 3.457585 3.912134 9 H 3.432016 3.912134 3.457585 2.179089 1.089395 10 H 2.175976 3.398373 3.925162 3.442851 2.141733 11 C 4.220408 3.743320 2.439972 1.398803 2.486438 12 H 4.938823 4.245820 2.823308 2.186237 3.431432 13 H 4.846705 4.599384 3.416124 2.155927 2.719916 14 C 3.717705 2.486438 1.398803 2.439972 3.743320 15 H 4.059526 2.719916 2.155927 3.416124 4.599384 16 H 4.604951 3.431432 2.186237 2.823308 4.245820 17 S 4.697927 3.873637 2.737750 2.737750 3.873637 18 O 4.525150 3.948112 3.238693 3.238693 3.948112 19 O 6.049467 5.116811 3.879950 3.879950 5.116811 6 7 8 9 10 6 C 0.000000 7 H 2.175976 0.000000 8 H 3.432016 2.494234 0.000000 9 H 2.140944 4.307673 5.001372 0.000000 10 H 1.089404 2.466293 4.307673 2.494234 0.000000 11 C 3.717705 5.308130 4.606872 2.711139 4.618998 12 H 4.604951 6.021406 4.961036 3.678909 5.549302 13 H 4.059526 5.909536 5.536006 2.504864 4.785782 14 C 4.220408 4.618998 2.711139 4.606872 5.308130 15 H 4.846705 4.785782 2.504864 5.536006 5.909536 16 H 4.938823 5.549302 3.678909 4.961036 6.021406 17 S 4.697927 5.665159 4.375897 4.375897 5.665159 18 O 4.525150 5.358025 4.442704 4.442704 5.358025 19 O 6.049467 7.025613 5.503065 5.503065 7.025613 11 12 13 14 15 11 C 0.000000 12 H 1.087225 0.000000 13 H 1.084519 1.794825 0.000000 14 C 2.773837 2.706624 3.833253 0.000000 15 H 3.833253 3.743683 4.873267 1.084519 0.000000 16 H 2.706624 2.214894 3.743683 1.087225 1.794825 17 S 2.281382 2.497822 2.891562 2.281382 2.891562 18 O 3.151535 3.709514 3.533656 3.151535 3.533656 19 O 3.044081 2.785847 3.517850 3.044081 3.517850 16 17 18 19 16 H 0.000000 17 S 2.497822 0.000000 18 O 3.709514 1.430576 0.000000 19 O 2.785847 1.430850 2.549346 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.0511288 0.7063149 0.6588665 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 338.5413894709 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000019 -0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.610112169340E-03 A.U. after 15 cycles NFock= 14 Conv=0.32D-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=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.89D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=5.13D-04 Max=8.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.27D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.54D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.59D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.72D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=5.29D-07 Max=7.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.03D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.82D-08 Max=1.90D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.90D-09 Max=5.38D-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 -0.000422364 0.000732123 0.001954871 2 6 -0.001021564 -0.002408778 0.000671296 3 6 0.000800324 0.004194838 0.003028637 4 6 0.000800324 0.004194838 -0.003028637 5 6 -0.001021564 -0.002408778 -0.000671296 6 6 -0.000422364 0.000732123 -0.001954871 7 1 0.000035086 -0.000056884 -0.000036120 8 1 -0.000018127 -0.000094963 0.000073192 9 1 -0.000018127 -0.000094963 -0.000073192 10 1 0.000035086 -0.000056884 0.000036120 11 6 0.016025620 -0.007158119 -0.008526852 12 1 -0.001273558 0.000667796 0.000664521 13 1 0.001422721 -0.000269857 -0.000735545 14 6 0.016025620 -0.007158119 0.008526852 15 1 0.001422721 -0.000269857 0.000735545 16 1 -0.001273558 0.000667796 -0.000664521 17 16 -0.027791562 0.008666794 0.000000000 18 8 -0.003819037 -0.003143987 0.000000000 19 8 0.000514323 0.003264884 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.027791562 RMS 0.005514305 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 = 0.000003321 at pt 70 Maximum DWI gradient std dev = 0.011000787 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 = 0.73276 # 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 -0.872159 2.797289 -0.717271 2 6 0 -0.874131 1.620383 -1.410717 3 6 0 -0.899570 0.357204 -0.717342 4 6 0 -0.899570 0.357204 0.717342 5 6 0 -0.874131 1.620383 1.410717 6 6 0 -0.872159 2.797289 0.717271 7 1 0 -0.865048 3.756446 -1.233644 8 1 0 -0.864494 1.607891 -2.499811 9 1 0 -0.864494 1.607891 2.499811 10 1 0 -0.865048 3.756446 1.233644 11 6 0 -0.653171 -0.862416 1.378115 12 1 0 -1.180317 -1.776714 1.115171 13 1 0 -0.380116 -0.854329 2.427887 14 6 0 -0.653171 -0.862416 -1.378115 15 1 0 -0.380116 -0.854329 -2.427887 16 1 0 -1.180317 -1.776714 -1.115171 17 16 0 1.037009 -1.427274 0.000000 18 8 0 2.135382 -0.507225 0.000000 19 8 0 1.156470 -2.854814 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366008 0.000000 3 C 2.440239 1.441194 0.000000 4 C 2.830704 2.474854 1.434684 0.000000 5 C 2.431758 2.821434 2.474854 1.441194 0.000000 6 C 1.434543 2.431758 2.830704 2.440239 1.366008 7 H 1.089345 2.143408 3.438401 3.919487 3.399336 8 H 2.142936 1.089208 2.177762 3.451887 3.910560 9 H 3.429920 3.910560 3.451887 2.177762 1.089208 10 H 2.173960 3.399336 3.919487 3.438401 2.143408 11 C 4.222800 3.740414 2.437032 1.408831 2.492825 12 H 4.937035 4.244306 2.826753 2.188765 3.423649 13 H 4.844424 4.593815 3.410295 2.159539 2.720825 14 C 3.725334 2.492825 1.408831 2.437032 3.740414 15 H 4.062343 2.720825 2.159539 3.410295 4.593815 16 H 4.601608 3.423649 2.188765 2.826753 4.244306 17 S 4.691091 3.864038 2.729337 2.729337 3.864038 18 O 4.525439 3.946392 3.236163 3.236163 3.946392 19 O 6.047816 5.112813 3.880585 3.880585 5.112813 6 7 8 9 10 6 C 0.000000 7 H 2.173960 0.000000 8 H 3.429920 2.493886 0.000000 9 H 2.142936 4.307548 4.999622 0.000000 10 H 1.089345 2.467287 4.307548 2.493886 0.000000 11 C 3.725334 5.310372 4.602758 2.721263 4.625975 12 H 4.601608 6.019318 4.962197 3.670494 5.543400 13 H 4.062343 5.907724 5.529861 2.510443 4.787548 14 C 4.222800 4.625975 2.721263 4.602758 5.310372 15 H 4.844424 4.787548 2.510443 5.529861 5.907724 16 H 4.937035 5.543400 3.670494 4.962197 6.019318 17 S 4.691091 5.657795 4.367722 4.367722 5.657795 18 O 4.525439 5.357550 4.440949 4.440949 5.357550 19 O 6.047816 7.022618 5.499917 5.499917 7.022618 11 12 13 14 15 11 C 0.000000 12 H 1.087642 0.000000 13 H 1.084733 1.792858 0.000000 14 C 2.756230 2.707453 3.815793 0.000000 15 H 3.815793 3.747583 4.855774 1.084733 0.000000 16 H 2.707453 2.230343 3.747583 1.087642 1.792858 17 S 2.252770 2.506442 2.868997 2.252770 2.868997 18 O 3.130717 3.721434 3.513239 3.130717 3.513239 19 O 3.023847 2.804725 3.501096 3.023847 3.501096 16 17 18 19 16 H 0.000000 17 S 2.506442 0.000000 18 O 3.721434 1.432799 0.000000 19 O 2.804725 1.432530 2.543510 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.0662497 0.7079197 0.6602022 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 338.8031516955 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000004 0.000019 0.000000 Rot= 1.000000 0.000000 0.000000 0.000028 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.246444997055E-02 A.U. after 15 cycles NFock= 14 Conv=0.43D-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=1.44D-02 Max=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.80D-03 Max=3.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=5.06D-04 Max=8.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.29D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.49D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.95D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=5.01D-07 Max=6.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.01D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=1.79D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.85D-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 -0.000636015 0.001081097 0.002831149 2 6 -0.001557900 -0.003421322 0.000908398 3 6 0.001383794 0.005829549 0.003723457 4 6 0.001383794 0.005829549 -0.003723457 5 6 -0.001557900 -0.003421322 -0.000908398 6 6 -0.000636015 0.001081097 -0.002831149 7 1 0.000066070 -0.000080233 -0.000058341 8 1 -0.000016571 -0.000123858 0.000098895 9 1 -0.000016571 -0.000123858 -0.000098895 10 1 0.000066070 -0.000080233 0.000058341 11 6 0.022638010 -0.010039504 -0.012194160 12 1 -0.001778222 0.000921715 0.000976770 13 1 0.001932087 -0.000375467 -0.001012031 14 6 0.022638010 -0.010039504 0.012194160 15 1 0.001932087 -0.000375467 0.001012031 16 1 -0.001778222 0.000921715 -0.000976770 17 16 -0.038947619 0.012056008 0.000000000 18 8 -0.005601234 -0.004358490 0.000000000 19 8 0.000486348 0.004718528 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.038947619 RMS 0.007754453 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 = 0.000002982 at pt 13 Maximum DWI gradient std dev = 0.007495435 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 = 0.97704 # 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 -0.872645 2.798088 -0.715174 2 6 0 -0.875308 1.617868 -1.410074 3 6 0 -0.898461 0.361487 -0.714707 4 6 0 -0.898461 0.361487 0.714707 5 6 0 -0.875308 1.617868 1.410074 6 6 0 -0.872645 2.798088 0.715174 7 1 0 -0.864423 3.755748 -1.234185 8 1 0 -0.864624 1.606894 -2.498998 9 1 0 -0.864624 1.606894 2.498998 10 1 0 -0.864423 3.755748 1.234185 11 6 0 -0.636471 -0.869695 1.369173 12 1 0 -1.196371 -1.769963 1.123484 13 1 0 -0.363374 -0.857586 2.419207 14 6 0 -0.636471 -0.869695 -1.369173 15 1 0 -0.363374 -0.857586 -2.419207 16 1 0 -1.196371 -1.769963 -1.123484 17 16 0 1.026298 -1.423973 0.000000 18 8 0 2.132217 -0.509608 0.000000 19 8 0 1.156668 -2.852182 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369603 0.000000 3 C 2.436737 1.436163 0.000000 4 C 2.825288 2.468547 1.429414 0.000000 5 C 2.430968 2.820147 2.468547 1.436163 0.000000 6 C 1.430348 2.430968 2.825288 2.436737 1.369603 7 H 1.089290 2.145131 3.433951 3.914121 3.400405 8 H 2.145003 1.089032 2.176207 3.446750 3.909102 9 H 3.427814 3.909102 3.446750 2.176207 1.089032 10 H 2.171907 3.400405 3.914121 3.433951 2.145131 11 C 4.225270 3.737542 2.434544 1.418722 2.499337 12 H 4.934830 4.242569 2.830332 2.190646 3.415057 13 H 4.842277 4.588391 3.404978 2.162817 2.721819 14 C 3.733112 2.499337 1.418722 2.434544 3.737542 15 H 4.065345 2.721819 2.162817 3.404978 4.588391 16 H 4.597674 3.415057 2.190646 2.830332 4.242569 17 S 4.684363 3.854505 2.720914 2.720914 3.854505 18 O 4.525651 3.944574 3.233361 3.233361 3.944574 19 O 6.046084 5.108677 3.880983 3.880983 5.108677 6 7 8 9 10 6 C 0.000000 7 H 2.171907 0.000000 8 H 3.427814 2.493457 0.000000 9 H 2.145003 4.307462 4.997996 0.000000 10 H 1.089290 2.468370 4.307462 2.493457 0.000000 11 C 3.733112 5.312641 4.598727 2.731675 4.633023 12 H 4.597674 6.016832 4.963426 3.661319 5.536779 13 H 4.065345 5.906028 5.523916 2.516203 4.789381 14 C 4.225270 4.633023 2.731675 4.598727 5.312641 15 H 4.842277 4.789381 2.516203 5.523916 5.906028 16 H 4.934830 5.536779 3.661319 4.963426 6.016832 17 S 4.684363 5.650446 4.359671 4.359671 5.650446 18 O 4.525651 5.356895 4.439102 4.439102 5.356895 19 O 6.046084 7.019455 5.496723 5.496723 7.019455 11 12 13 14 15 11 C 0.000000 12 H 1.088271 0.000000 13 H 1.085035 1.790311 0.000000 14 C 2.738345 2.708746 3.798229 0.000000 15 H 3.798229 3.751929 4.838413 1.085035 0.000000 16 H 2.708746 2.246968 3.751929 1.088271 1.790311 17 S 2.224109 2.514395 2.846848 2.224109 2.846848 18 O 3.109651 3.732319 3.493082 3.109651 3.493082 19 O 3.003371 2.823155 3.484466 3.003371 3.484466 16 17 18 19 16 H 0.000000 17 S 2.514395 0.000000 18 O 3.732319 1.434963 0.000000 19 O 2.823155 1.434147 2.537587 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.0815267 0.7095382 0.6615250 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 339.0691153824 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000019 0.000035 0.000000 Rot= 1.000000 0.000000 0.000000 0.000028 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.651374911928E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-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=1.43D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.84D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.83D-04 Max=7.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.24D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=3.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.01D-06 Max=8.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=2.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=4.37D-07 Max=5.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.12D-08 Max=9.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.65D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.26D-09 Max=3.62D-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 -0.000871273 0.001371496 0.003529998 2 6 -0.002070811 -0.004239983 0.001034063 3 6 0.002152680 0.006957269 0.003810147 4 6 0.002152680 0.006957269 -0.003810147 5 6 -0.002070811 -0.004239983 -0.001034063 6 6 -0.000871273 0.001371496 -0.003529998 7 1 0.000096430 -0.000100683 -0.000081168 8 1 -0.000015254 -0.000139566 0.000112747 9 1 -0.000015254 -0.000139566 -0.000112747 10 1 0.000096430 -0.000100683 0.000081168 11 6 0.028405709 -0.012342649 -0.015507578 12 1 -0.002075533 0.001167276 0.001255545 13 1 0.002392024 -0.000482026 -0.001259685 14 6 0.028405709 -0.012342649 0.015507578 15 1 0.002392024 -0.000482026 0.001259685 16 1 -0.002075533 0.001167276 -0.001255545 17 16 -0.048801071 0.014910331 0.000000000 18 8 -0.007498420 -0.005435739 0.000000000 19 8 0.000271547 0.006143142 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.048801071 RMS 0.009704893 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 = 0.005922653 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.22133 # 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 -0.873182 2.798889 -0.713110 2 6 0 -0.876551 1.615388 -1.409503 3 6 0 -0.897072 0.365504 -0.712631 4 6 0 -0.897072 0.365504 0.712631 5 6 0 -0.876551 1.615388 1.409503 6 6 0 -0.873182 2.798889 0.713110 7 1 0 -0.863724 3.755044 -1.234774 8 1 0 -0.864734 1.605999 -2.498272 9 1 0 -0.864734 1.605999 2.498272 10 1 0 -0.863724 3.755044 1.234774 11 6 0 -0.619700 -0.876825 1.360041 12 1 0 -1.210846 -1.762702 1.132080 13 1 0 -0.346584 -0.860991 2.410444 14 6 0 -0.619700 -0.876825 -1.360041 15 1 0 -0.346584 -0.860991 -2.410444 16 1 0 -1.210846 -1.762702 -1.132080 17 16 0 1.015516 -1.420702 0.000000 18 8 0 2.128784 -0.512004 0.000000 19 8 0 1.156709 -2.849420 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373190 0.000000 3 C 2.433503 1.431175 0.000000 4 C 2.820404 2.462943 1.425263 0.000000 5 C 2.430263 2.819006 2.462943 1.431175 0.000000 6 C 1.426221 2.430263 2.820404 2.433503 1.373190 7 H 1.089245 2.146817 3.429683 3.909282 3.401543 8 H 2.147059 1.088873 2.174485 3.442350 3.907804 9 H 3.425790 3.907804 3.442350 2.174485 1.088873 10 H 2.169925 3.401543 3.909282 3.429683 2.146817 11 C 4.227657 3.734631 2.432342 1.428095 2.505902 12 H 4.932227 4.240623 2.833844 2.191723 3.405907 13 H 4.840313 4.583156 3.400136 2.165616 2.723087 14 C 3.740809 2.505902 1.428095 2.432342 3.734631 15 H 4.068535 2.723087 2.165616 3.400136 4.583156 16 H 4.593220 3.405907 2.191723 2.833844 4.240623 17 S 4.677677 3.845056 2.712262 2.712262 3.845056 18 O 4.525742 3.942656 3.230118 3.230118 3.942656 19 O 6.044203 5.104445 3.880927 3.880927 5.104445 6 7 8 9 10 6 C 0.000000 7 H 2.169925 0.000000 8 H 3.425790 2.492955 0.000000 9 H 2.147059 4.307439 4.996544 0.000000 10 H 1.089245 2.469549 4.307439 2.492955 0.000000 11 C 3.740809 5.314774 4.594675 2.742266 4.639984 12 H 4.593220 6.013985 4.964614 3.651632 5.529607 13 H 4.068535 5.904476 5.518153 2.522347 4.791390 14 C 4.227657 4.639984 2.742266 4.594675 5.314774 15 H 4.840313 4.791390 2.522347 5.518153 5.904476 16 H 4.932227 5.529607 3.651632 4.964614 6.013985 17 S 4.677677 5.643098 4.351738 4.351738 5.643098 18 O 4.525742 5.356069 4.437167 4.437167 5.356069 19 O 6.044203 7.016107 5.493483 5.493483 7.016107 11 12 13 14 15 11 C 0.000000 12 H 1.089127 0.000000 13 H 1.085444 1.787245 0.000000 14 C 2.720083 2.710148 3.780397 0.000000 15 H 3.780397 3.756262 4.820888 1.085444 0.000000 16 H 2.710148 2.264160 3.756262 1.089127 1.787245 17 S 2.195324 2.520963 2.824682 2.195324 2.824682 18 O 3.088199 3.741521 3.472676 3.088199 3.472676 19 O 2.982696 2.840401 3.467561 2.982696 3.467561 16 17 18 19 16 H 0.000000 17 S 2.520963 0.000000 18 O 3.741521 1.437045 0.000000 19 O 2.840401 1.435678 2.531490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.0970789 0.7112010 0.6628464 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 339.3441925584 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000055 0.000046 0.000000 Rot= 1.000000 0.000000 0.000000 0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113518093295E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-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=4.61D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.55D-03 Max=2.94D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.50D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.16D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.99D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=7.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=3.58D-07 Max=4.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.62D-08 Max=7.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-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 -0.001116117 0.001544332 0.003932460 2 6 -0.002497763 -0.004744031 0.001030069 3 6 0.003066267 0.007395337 0.003364139 4 6 0.003066267 0.007395337 -0.003364139 5 6 -0.002497763 -0.004744031 -0.001030069 6 6 -0.001116117 0.001544332 -0.003932460 7 1 0.000119453 -0.000116327 -0.000101706 8 1 -0.000017929 -0.000141817 0.000113032 9 1 -0.000017929 -0.000141817 -0.000113032 10 1 0.000119453 -0.000116327 0.000101706 11 6 0.032863370 -0.013785503 -0.018195338 12 1 -0.002119434 0.001363478 0.001457039 13 1 0.002790199 -0.000581973 -0.001465436 14 6 0.032863370 -0.013785503 0.018195338 15 1 0.002790199 -0.000581973 0.001465436 16 1 -0.002119434 0.001363478 -0.001457039 17 16 -0.056674017 0.017010754 0.000000000 18 8 -0.009397460 -0.006307553 0.000000000 19 8 -0.000104616 0.007429807 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.056674017 RMS 0.011218014 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 = 0.000005482 at pt 28 Maximum DWI gradient std dev = 0.004701361 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.46561 # 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 -0.873784 2.799661 -0.711143 2 6 0 -0.877845 1.613000 -1.409023 3 6 0 -0.895359 0.369146 -0.711099 4 6 0 -0.895359 0.369146 0.711099 5 6 0 -0.877845 1.613000 1.409023 6 6 0 -0.873784 2.799661 0.711143 7 1 0 -0.862995 3.754338 -1.235408 8 1 0 -0.864864 1.605211 -2.497652 9 1 0 -0.864864 1.605211 2.497652 10 1 0 -0.862995 3.754338 1.235408 11 6 0 -0.602860 -0.883699 1.350726 12 1 0 -1.223330 -1.755145 1.140735 13 1 0 -0.329443 -0.864582 2.401531 14 6 0 -0.602860 -0.883699 -1.350726 15 1 0 -0.329443 -0.864582 -2.401531 16 1 0 -1.223330 -1.755145 -1.140735 17 16 0 1.004620 -1.417461 0.000000 18 8 0 2.125030 -0.514427 0.000000 19 8 0 1.156586 -2.846512 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376669 0.000000 3 C 2.430610 1.426386 0.000000 4 C 2.816139 2.458128 1.422197 0.000000 5 C 2.429667 2.818046 2.458128 1.426386 0.000000 6 C 1.422285 2.429667 2.816139 2.430610 1.376669 7 H 1.089210 2.148416 3.425708 3.905056 3.402729 8 H 2.149048 1.088734 2.172685 3.438731 3.906705 9 H 3.423909 3.906705 3.438731 2.172685 1.088734 10 H 2.168083 3.402729 3.905056 3.425708 2.148416 11 C 4.229875 3.731667 2.430287 1.436767 2.512473 12 H 4.929289 4.238517 2.837158 2.191977 3.396430 13 H 4.838566 4.578153 3.395705 2.167927 2.724744 14 C 3.748280 2.512473 1.436767 2.430287 3.731667 15 H 4.071903 2.724744 2.167927 3.395705 4.578153 16 H 4.588353 3.396430 2.191977 2.837158 4.238517 17 S 4.671000 3.835716 2.703247 2.703247 3.835716 18 O 4.525680 3.940628 3.226315 3.226315 3.940628 19 O 6.042134 5.100147 3.880282 3.880282 5.100147 6 7 8 9 10 6 C 0.000000 7 H 2.168083 0.000000 8 H 3.423909 2.492390 0.000000 9 H 2.149048 4.307492 4.995304 0.000000 10 H 1.089210 2.470816 4.307492 2.492390 0.000000 11 C 3.748280 5.316685 4.590570 2.752955 4.646757 12 H 4.588353 6.010848 4.965718 3.641664 5.522065 13 H 4.071903 5.903086 5.512582 2.528991 4.793636 14 C 4.229875 4.646757 2.752955 4.590570 5.316685 15 H 4.838566 4.793636 2.528991 5.512582 5.903086 16 H 4.929289 5.522065 3.641664 4.965718 6.010848 17 S 4.671000 5.635754 4.343937 4.343937 5.635754 18 O 4.525680 5.355080 4.435155 4.435155 5.355080 19 O 6.042134 7.012571 5.490206 5.490206 7.012571 11 12 13 14 15 11 C 0.000000 12 H 1.090182 0.000000 13 H 1.085962 1.783744 0.000000 14 C 2.701452 2.711416 3.762254 0.000000 15 H 3.762254 3.760291 4.803063 1.085962 0.000000 16 H 2.711416 2.281470 3.760291 1.090182 1.783744 17 S 2.166415 2.525682 2.802276 2.166415 2.802276 18 O 3.066301 3.748623 3.451724 3.066301 3.451724 19 O 2.961882 2.855934 3.450171 2.961882 3.450171 16 17 18 19 16 H 0.000000 17 S 2.525682 0.000000 18 O 3.748623 1.439024 0.000000 19 O 2.855934 1.437108 2.525174 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.1129745 0.7129255 0.6641722 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 339.6311915228 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000106 0.000051 0.000000 Rot= 1.000000 0.000000 0.000000 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167600286280E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-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=4.41D-03 Max=5.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=2.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.14D-04 Max=5.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.06D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.67D-05 Max=3.43D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.10D-06 Max=6.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.86D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.94D-08 Max=6.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=1.48D-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 -0.001362347 0.001589053 0.004040548 2 6 -0.002813047 -0.004940773 0.000913247 3 6 0.004058206 0.007231851 0.002625698 4 6 0.004058206 0.007231851 -0.002625698 5 6 -0.002813047 -0.004940773 -0.000913247 6 6 -0.001362347 0.001589053 -0.004040548 7 1 0.000131785 -0.000126853 -0.000118015 8 1 -0.000026370 -0.000133783 0.000101944 9 1 -0.000026370 -0.000133783 -0.000101944 10 1 0.000131785 -0.000126853 0.000118015 11 6 0.035963312 -0.014394423 -0.020154211 12 1 -0.001946574 0.001487826 0.001573369 13 1 0.003121188 -0.000666974 -0.001622475 14 6 0.035963312 -0.014394423 0.020154211 15 1 0.003121188 -0.000666974 0.001622475 16 1 -0.001946574 0.001487826 -0.001573369 17 16 -0.062442996 0.018346070 0.000000000 18 8 -0.011208737 -0.006950808 0.000000000 19 8 -0.000600573 0.008512889 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.062442996 RMS 0.012281632 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 = 0.003790740 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 = 1.70989 # 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 -0.874458 2.800376 -0.709309 2 6 0 -0.879175 1.610734 -1.408646 3 6 0 -0.893294 0.372370 -0.710041 4 6 0 -0.893294 0.372370 0.710041 5 6 0 -0.879175 1.610734 1.408646 6 6 0 -0.874458 2.800376 0.709309 7 1 0 -0.862276 3.753632 -1.236076 8 1 0 -0.865047 1.604532 -2.497152 9 1 0 -0.865047 1.604532 2.497152 10 1 0 -0.862276 3.753632 1.236076 11 6 0 -0.585963 -0.890252 1.341268 12 1 0 -1.233589 -1.747501 1.149300 13 1 0 -0.311782 -0.868352 2.392458 14 6 0 -0.585963 -0.890252 -1.341268 15 1 0 -0.311782 -0.868352 -2.392458 16 1 0 -1.233589 -1.747501 -1.149300 17 16 0 0.993599 -1.414258 0.000000 18 8 0 2.120917 -0.516877 0.000000 19 8 0 1.156285 -2.843456 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379980 0.000000 3 C 2.428079 1.421898 0.000000 4 C 2.812494 2.454095 1.420082 0.000000 5 C 2.429199 2.817293 2.454095 1.421898 0.000000 6 C 1.418619 2.429199 2.812494 2.428079 1.379980 7 H 1.089187 2.149903 3.422077 3.901444 3.403947 8 H 2.150934 1.088615 2.170895 3.435856 3.905829 9 H 3.422211 3.905829 3.435856 2.170895 1.088615 10 H 2.166418 3.403947 3.901444 3.422077 2.149903 11 C 4.231883 3.728664 2.428279 1.444685 2.519016 12 H 4.926113 4.236323 2.840211 2.191484 3.386828 13 H 4.837058 4.573423 3.391614 2.169810 2.726846 14 C 3.755441 2.519016 1.444685 2.428279 3.728664 15 H 4.075434 2.726846 2.169810 3.391614 4.573423 16 H 4.583203 3.386828 2.191484 2.840211 4.236323 17 S 4.664322 3.826505 2.693801 2.693801 3.826505 18 O 4.525435 3.938473 3.221861 3.221861 3.938473 19 O 6.039858 5.095801 3.878978 3.878978 5.095801 6 7 8 9 10 6 C 0.000000 7 H 2.166418 0.000000 8 H 3.422211 2.491778 0.000000 9 H 2.150934 4.307625 4.994304 0.000000 10 H 1.089187 2.472151 4.307625 2.491778 0.000000 11 C 3.755441 5.318338 4.586426 2.763675 4.653287 12 H 4.583203 6.007525 4.966745 3.631618 5.514333 13 H 4.075434 5.901868 5.507226 2.536182 4.796145 14 C 4.231883 4.653287 2.763675 4.586426 5.318338 15 H 4.837058 4.796145 2.536182 5.507226 5.901868 16 H 4.926113 5.514333 3.631618 4.966745 6.007525 17 S 4.664322 5.628432 4.336291 4.336291 5.628432 18 O 4.525435 5.353931 4.433072 4.433072 5.353931 19 O 6.039858 7.008855 5.486907 5.486907 7.008855 11 12 13 14 15 11 C 0.000000 12 H 1.091396 0.000000 13 H 1.086579 1.779908 0.000000 14 C 2.682536 2.712420 3.743844 0.000000 15 H 3.743844 3.763865 4.784916 1.086579 0.000000 16 H 2.712420 2.298599 3.763865 1.091396 1.779908 17 S 2.137428 2.528301 2.779548 2.137428 2.779548 18 O 3.043947 3.753403 3.430075 3.043947 3.430075 19 O 2.940992 2.869409 3.432217 2.940992 3.432217 16 17 18 19 16 H 0.000000 17 S 2.528301 0.000000 18 O 3.753403 1.440881 0.000000 19 O 2.869409 1.438428 2.518627 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.1292455 0.7147212 0.6655044 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 339.9314497348 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000164 0.000052 0.000000 Rot= 1.000000 0.000000 0.000000 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225357347396E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.23D-03 Max=4.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=2.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.78D-04 Max=4.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.64D-05 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=3.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.31D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=4.54D-08 Max=5.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.85D-09 Max=1.35D-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 -0.001605125 0.001520913 0.003915181 2 6 -0.003014704 -0.004898885 0.000716057 3 6 0.005064504 0.006658408 0.001820406 4 6 0.005064504 0.006658408 -0.001820406 5 6 -0.003014704 -0.004898885 -0.000716057 6 6 -0.001605125 0.001520913 -0.003915181 7 1 0.000132516 -0.000132975 -0.000129052 8 1 -0.000040796 -0.000119686 0.000083045 9 1 -0.000040796 -0.000119686 -0.000083045 10 1 0.000132516 -0.000132975 0.000129052 11 6 0.037845456 -0.014328234 -0.021372667 12 1 -0.001624339 0.001535688 0.001617161 13 1 0.003383132 -0.000729911 -0.001728468 14 6 0.037845456 -0.014328234 0.021372667 15 1 0.003383132 -0.000729911 0.001728468 16 1 -0.001624339 0.001535688 -0.001617161 17 16 -0.066234335 0.018996963 0.000000000 18 8 -0.012867576 -0.007363670 0.000000000 19 8 -0.001179378 0.009356070 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.066234335 RMS 0.012940396 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 = 0.000004355 at pt 67 Maximum DWI gradient std dev = 0.003169226 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 = 1.95416 # 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 -0.875217 2.801017 -0.707632 2 6 0 -0.880528 1.608601 -1.408380 3 6 0 -0.890858 0.375171 -0.709373 4 6 0 -0.890858 0.375171 0.709373 5 6 0 -0.880528 1.608601 1.408380 6 6 0 -0.875217 2.801017 0.707632 7 1 0 -0.861606 3.752927 -1.236765 8 1 0 -0.865313 1.603952 -2.496778 9 1 0 -0.865313 1.603952 2.496778 10 1 0 -0.861606 3.752927 1.236765 11 6 0 -0.569026 -0.896447 1.331732 12 1 0 -1.241525 -1.739957 1.157693 13 1 0 -0.293503 -0.872263 2.383248 14 6 0 -0.569026 -0.896447 -1.331732 15 1 0 -0.293503 -0.872263 -2.383248 16 1 0 -1.241525 -1.739957 -1.157693 17 16 0 0.982458 -1.411100 0.000000 18 8 0 2.116420 -0.519348 0.000000 19 8 0 1.155793 -2.840263 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383088 0.000000 3 C 2.425897 1.417768 0.000000 4 C 2.809426 2.450782 1.418746 0.000000 5 C 2.428866 2.816761 2.450782 1.417768 0.000000 6 C 1.415263 2.428866 2.809426 2.425897 1.383088 7 H 1.089173 2.151265 3.418805 3.898402 3.405185 8 H 2.152698 1.088514 2.169187 3.433651 3.905191 9 H 3.420717 3.905191 3.433651 2.169187 1.088514 10 H 2.164947 3.405185 3.898402 3.418805 2.151265 11 C 4.233674 3.725656 2.426251 1.451867 2.525504 12 H 4.922811 4.234135 2.843004 2.190372 3.377278 13 H 4.835795 4.568997 3.387806 2.171355 2.729405 14 C 3.762246 2.525504 1.451867 2.426251 3.725656 15 H 4.079101 2.729405 2.171355 3.387806 4.568997 16 H 4.577902 3.377278 2.190372 2.843004 4.234135 17 S 4.657643 3.817440 2.683894 2.683894 3.817440 18 O 4.524982 3.936166 3.216690 3.216690 3.936166 19 O 6.037366 5.091417 3.876984 3.876984 5.091417 6 7 8 9 10 6 C 0.000000 7 H 2.164947 0.000000 8 H 3.420717 2.491132 0.000000 9 H 2.152698 4.307836 4.993556 0.000000 10 H 1.089173 2.473530 4.307836 2.491132 0.000000 11 C 3.762246 5.319723 4.582278 2.774367 4.659538 12 H 4.577902 6.004127 4.967739 3.621659 5.506574 13 H 4.079101 5.900815 5.502114 2.543913 4.798910 14 C 4.233674 4.659538 2.774367 4.582278 5.319723 15 H 4.835795 4.798910 2.543913 5.502114 5.900815 16 H 4.922811 5.506574 3.621659 4.967739 6.004127 17 S 4.657643 5.621151 4.328822 4.328822 5.621151 18 O 4.524982 5.352622 4.430918 4.430918 5.352622 19 O 6.037366 7.004972 5.483595 5.483595 7.004972 11 12 13 14 15 11 C 0.000000 12 H 1.092728 0.000000 13 H 1.087283 1.775845 0.000000 14 C 2.663463 2.713117 3.725261 0.000000 15 H 3.725261 3.766949 4.766497 1.087283 0.000000 16 H 2.713117 2.315387 3.766949 1.092728 1.775845 17 S 2.108431 2.528736 2.756501 2.108431 2.756501 18 O 3.021148 3.755788 3.407661 3.021148 3.407661 19 O 2.920091 2.880636 3.413701 2.920091 3.413701 16 17 18 19 16 H 0.000000 17 S 2.528736 0.000000 18 O 3.755788 1.442599 0.000000 19 O 2.880636 1.439635 2.511862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.1458991 0.7165929 0.6668427 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 340.2453781074 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000224 0.000050 0.000000 Rot= 1.000000 0.000000 0.000000 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285060646948E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.08D-03 Max=4.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=2.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.44D-04 Max=3.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.68D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=4.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.48D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=1.98D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=4.16D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.46D-09 Max=8.73D-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 -0.001841484 0.001362366 0.003628614 2 6 -0.003111620 -0.004695986 0.000472958 3 6 0.006035273 0.005858472 0.001090992 4 6 0.006035273 0.005858472 -0.001090992 5 6 -0.003111620 -0.004695986 -0.000472958 6 6 -0.001841484 0.001362366 -0.003628614 7 1 0.000121948 -0.000135805 -0.000134479 8 1 -0.000060573 -0.000103461 0.000059783 9 1 -0.000060573 -0.000103461 -0.000059783 10 1 0.000121948 -0.000135805 0.000134479 11 6 0.038686040 -0.013759000 -0.021878931 12 1 -0.001218919 0.001514322 0.001608206 13 1 0.003576404 -0.000765746 -0.001783739 14 6 0.038686040 -0.013759000 0.021878931 15 1 0.003576404 -0.000765746 0.001783739 16 1 -0.001218919 0.001514322 -0.001608206 17 16 -0.068234552 0.019061366 0.000000000 18 8 -0.014326806 -0.007552014 0.000000000 19 8 -0.001812782 0.009940321 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.068234552 RMS 0.013247638 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 = 0.002669046 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 = 2.19844 # 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 -0.876070 2.801567 -0.706118 2 6 0 -0.881891 1.606600 -1.408227 3 6 0 -0.888029 0.377569 -0.709008 4 6 0 -0.888029 0.377569 0.709008 5 6 0 -0.881891 1.606600 1.408227 6 6 0 -0.876070 2.801567 0.706118 7 1 0 -0.861024 3.752218 -1.237463 8 1 0 -0.865691 1.603458 -2.496532 9 1 0 -0.865691 1.603458 2.496532 10 1 0 -0.861024 3.752218 1.237463 11 6 0 -0.552060 -0.902259 1.322193 12 1 0 -1.247142 -1.732669 1.165898 13 1 0 -0.274544 -0.876252 2.373948 14 6 0 -0.552060 -0.902259 -1.322193 15 1 0 -0.274544 -0.876252 -2.373948 16 1 0 -1.247142 -1.732669 -1.165898 17 16 0 0.971214 -1.408000 0.000000 18 8 0 2.111519 -0.521825 0.000000 19 8 0 1.155091 -2.836947 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385979 0.000000 3 C 2.424029 1.414023 0.000000 4 C 2.806866 2.448110 1.418017 0.000000 5 C 2.428670 2.816455 2.448110 1.414023 0.000000 6 C 1.412237 2.428670 2.806866 2.424029 1.385979 7 H 1.089169 2.152504 3.415882 3.895861 3.406433 8 H 2.154334 1.088429 2.167612 3.432024 3.904794 9 H 3.419436 3.904794 3.432024 2.167612 1.088429 10 H 2.163671 3.406433 3.895861 3.415882 2.152504 11 C 4.235252 3.722682 2.424173 1.458366 2.531909 12 H 4.919496 4.232050 2.845583 2.188793 3.367915 13 H 4.834770 4.564896 3.384236 2.172661 2.732406 14 C 3.768668 2.531909 1.458366 2.424173 3.722682 15 H 4.082872 2.732406 2.172661 3.384236 4.564896 16 H 4.572569 3.367915 2.188793 2.845583 4.232050 17 S 4.650970 3.808532 2.673525 2.673525 3.808532 18 O 4.524293 3.933675 3.210746 3.210746 3.933675 19 O 6.034655 5.086994 3.874293 3.874293 5.086994 6 7 8 9 10 6 C 0.000000 7 H 2.163671 0.000000 8 H 3.419436 2.490471 0.000000 9 H 2.154334 4.308121 4.993064 0.000000 10 H 1.089169 2.474926 4.308121 2.490471 0.000000 11 C 3.768668 5.320851 4.578170 2.784969 4.665490 12 H 4.572569 6.000768 4.968767 3.611902 5.498926 13 H 4.082872 5.899914 5.497271 2.552145 4.801905 14 C 4.235252 4.665490 2.784969 4.578170 5.320851 15 H 4.834770 4.801905 2.552145 5.497271 5.899914 16 H 4.919496 5.498926 3.611902 4.968767 6.000768 17 S 4.650970 5.613934 4.321547 4.321547 5.613934 18 O 4.524293 5.351146 4.428688 4.428688 5.351146 19 O 6.034655 7.000937 5.480276 5.480276 7.000937 11 12 13 14 15 11 C 0.000000 12 H 1.094142 0.000000 13 H 1.088062 1.771660 0.000000 14 C 2.644386 2.713544 3.706636 0.000000 15 H 3.706636 3.769603 4.747896 1.088062 0.000000 16 H 2.713544 2.331796 3.769603 1.094142 1.771660 17 S 2.079503 2.527020 2.733184 2.079503 2.733184 18 O 2.997929 3.755804 3.384456 2.997929 3.384456 19 O 2.899237 2.889545 3.394673 2.899237 3.394673 16 17 18 19 16 H 0.000000 17 S 2.527020 0.000000 18 O 3.755804 1.444161 0.000000 19 O 2.889545 1.440729 2.504904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.1629267 0.7185430 0.6681853 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 340.5728263185 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000285 0.000045 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345255487916E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-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=1.40D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.94D-03 Max=4.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.91D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.13D-04 Max=3.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.78D-05 Max=8.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.53D-07 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 50 RMS=1.77D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=3.80D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-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 -0.002069403 0.001135037 0.003243865 2 6 -0.003116037 -0.004396367 0.000213633 3 6 0.006935040 0.004969869 0.000502502 4 6 0.006935040 0.004969869 -0.000502502 5 6 -0.003116037 -0.004396367 -0.000213633 6 6 -0.002069403 0.001135037 -0.003243865 7 1 0.000100833 -0.000136467 -0.000134456 8 1 -0.000084724 -0.000088170 0.000034999 9 1 -0.000084724 -0.000088170 -0.000034999 10 1 0.000100833 -0.000136467 0.000134456 11 6 0.038638956 -0.012828047 -0.021715030 12 1 -0.000784220 0.001436778 0.001566399 13 1 0.003702846 -0.000771462 -0.001790138 14 6 0.038638956 -0.012828047 0.021715030 15 1 0.003702846 -0.000771462 0.001790138 16 1 -0.000784220 0.001436778 -0.001566399 17 16 -0.068617352 0.018625306 0.000000000 18 8 -0.015550065 -0.007524181 0.000000000 19 8 -0.002479165 0.010256532 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.068617352 RMS 0.013248638 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 = 0.002282891 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 = 2.44272 # 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 -0.877034 2.802012 -0.704771 2 6 0 -0.883255 1.604721 -1.408187 3 6 0 -0.884786 0.379596 -0.708871 4 6 0 -0.884786 0.379596 0.708871 5 6 0 -0.883255 1.604721 1.408187 6 6 0 -0.877034 2.802012 0.704771 7 1 0 -0.860572 3.751500 -1.238156 8 1 0 -0.866211 1.603030 -2.496411 9 1 0 -0.866211 1.603030 2.496411 10 1 0 -0.860572 3.751500 1.238156 11 6 0 -0.535077 -0.907674 1.312742 12 1 0 -1.250509 -1.725753 1.173954 13 1 0 -0.254851 -0.880241 2.364614 14 6 0 -0.535077 -0.907674 -1.312742 15 1 0 -0.254851 -0.880241 -2.364614 16 1 0 -1.250509 -1.725753 -1.173954 17 16 0 0.959886 -1.404970 0.000000 18 8 0 2.106191 -0.524290 0.000000 19 8 0 1.154156 -2.833528 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388646 0.000000 3 C 2.422431 1.410665 0.000000 4 C 2.804735 2.445990 1.417742 0.000000 5 C 2.428607 2.816374 2.445990 1.410665 0.000000 6 C 1.409541 2.428607 2.804735 2.422431 1.388646 7 H 1.089174 2.153621 3.413278 3.893743 3.407684 8 H 2.155841 1.088359 2.166203 3.430885 3.904636 9 H 3.418368 3.904636 3.430885 2.166203 1.088359 10 H 2.162583 3.407684 3.893743 3.413278 2.153621 11 C 4.236633 3.719786 2.422040 1.464248 2.538202 12 H 4.916273 4.230176 2.848031 2.186904 3.358839 13 H 4.833966 4.561136 3.380876 2.173820 2.735815 14 C 3.774696 2.538202 1.464248 2.422040 3.719786 15 H 4.086708 2.735815 2.173820 3.380876 4.561136 16 H 4.567304 3.358839 2.186904 2.848031 4.230176 17 S 4.644316 3.799789 2.662703 2.662703 3.799789 18 O 4.523341 3.930962 3.203975 3.203975 3.930962 19 O 6.031728 5.082528 3.870911 3.870911 5.082528 6 7 8 9 10 6 C 0.000000 7 H 2.162583 0.000000 8 H 3.418368 2.489811 0.000000 9 H 2.155841 4.308474 4.992822 0.000000 10 H 1.089174 2.476313 4.308474 2.489811 0.000000 11 C 3.774696 5.321741 4.574159 2.795417 4.671125 12 H 4.567304 5.997551 4.969916 3.602412 5.491491 13 H 4.086708 5.899143 5.492719 2.560814 4.805084 14 C 4.236633 4.671125 2.795417 4.574159 5.321741 15 H 4.833966 4.805084 2.560814 5.492719 5.899143 16 H 4.916273 5.491491 3.602412 4.969916 5.997551 17 S 4.644316 5.606806 4.314482 4.314482 5.606806 18 O 4.523341 5.349495 4.426368 4.426368 5.349495 19 O 6.031728 6.996767 5.476951 5.476951 6.996767 11 12 13 14 15 11 C 0.000000 12 H 1.095609 0.000000 13 H 1.088906 1.767455 0.000000 14 C 2.625483 2.713808 3.688120 0.000000 15 H 3.688120 3.771961 4.729229 1.088906 0.000000 16 H 2.713808 2.347908 3.771961 1.095609 1.767455 17 S 2.050733 2.523275 2.709673 2.050733 2.709673 18 O 2.974318 3.753547 3.360450 2.974318 3.360450 19 O 2.878491 2.896161 3.375208 2.878491 3.375208 16 17 18 19 16 H 0.000000 17 S 2.523275 0.000000 18 O 3.753547 1.445549 0.000000 19 O 2.896161 1.441707 2.497790 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.1803081 0.7205736 0.6695296 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 340.9133010281 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000343 0.000040 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404697253805E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-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=1.40D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.82D-03 Max=4.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.86D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=7.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.43D-06 Max=3.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.35D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.58D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 21 RMS=3.46D-08 Max=4.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.14D-09 Max=4.89D-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 -0.002287262 0.000857901 0.002810015 2 6 -0.003040206 -0.004046862 -0.000038919 3 6 0.007738924 0.004084530 0.000068541 4 6 0.007738924 0.004084530 -0.000068541 5 6 -0.003040206 -0.004046862 0.000038919 6 6 -0.002287262 0.000857901 -0.002810015 7 1 0.000069979 -0.000135894 -0.000129477 8 1 -0.000112146 -0.000075837 0.000010795 9 1 -0.000112146 -0.000075837 -0.000010795 10 1 0.000069979 -0.000135894 0.000129477 11 6 0.037823176 -0.011640639 -0.020925797 12 1 -0.000360282 0.001318392 0.001509058 13 1 0.003765044 -0.000745708 -0.001750277 14 6 0.037823176 -0.011640639 0.020925797 15 1 0.003765044 -0.000745708 0.001750277 16 1 -0.000360282 0.001318392 -0.001509058 17 16 -0.067526412 0.017756044 0.000000000 18 8 -0.016507169 -0.007289257 0.000000000 19 8 -0.003160873 0.010301451 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.067526412 RMS 0.012978337 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= -0.0000953396 Current lowest Hessian eigenvalue = 0.0004004474 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 = 0.001993048 at pt 71 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 = 2.68700 # 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 -0.878125 2.802335 -0.703583 2 6 0 -0.884612 1.602949 -1.408256 3 6 0 -0.881096 0.381291 -0.708899 4 6 0 -0.881096 0.381291 0.708899 5 6 0 -0.884612 1.602949 1.408256 6 6 0 -0.878125 2.802335 0.703583 7 1 0 -0.860299 3.750763 -1.238833 8 1 0 -0.866902 1.602644 -2.496412 9 1 0 -0.866902 1.602644 2.496412 10 1 0 -0.860299 3.750763 1.238833 11 6 0 -0.518082 -0.912677 1.303478 12 1 0 -1.251734 -1.719285 1.181958 13 1 0 -0.234360 -0.884133 2.355316 14 6 0 -0.518082 -0.912677 -1.303478 15 1 0 -0.234360 -0.884133 -2.355316 16 1 0 -1.251734 -1.719285 -1.181958 17 16 0 0.948499 -1.402025 0.000000 18 8 0 2.100414 -0.526719 0.000000 19 8 0 1.152956 -2.830031 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391091 0.000000 3 C 2.421052 1.407679 0.000000 4 C 2.802958 2.444342 1.417799 0.000000 5 C 2.428670 2.816513 2.444342 1.407679 0.000000 6 C 1.407167 2.428670 2.802958 2.421052 1.391091 7 H 1.089186 2.154623 3.410954 3.891971 3.408927 8 H 2.157225 1.088300 2.164973 3.430150 3.904709 9 H 3.417508 3.904709 3.430150 2.164973 1.088300 10 H 2.161670 3.408927 3.891971 3.410954 2.154623 11 C 4.237835 3.717018 2.419875 1.469577 2.544346 12 H 4.913238 4.228621 2.850462 2.184852 3.350109 13 H 4.833357 4.557727 3.377718 2.174914 2.739585 14 C 3.780320 2.544346 1.469577 2.419875 3.717018 15 H 4.090562 2.739585 2.174914 3.377718 4.557727 16 H 4.562179 3.350109 2.184852 2.850462 4.228621 17 S 4.637697 3.791220 2.651447 2.651447 3.791220 18 O 4.522093 3.927983 3.196314 3.196314 3.927983 19 O 6.028587 5.078009 3.866845 3.866845 5.078009 6 7 8 9 10 6 C 0.000000 7 H 2.161670 0.000000 8 H 3.417508 2.489170 0.000000 9 H 2.157225 4.308889 4.992825 0.000000 10 H 1.089186 2.477666 4.308889 2.489170 0.000000 11 C 3.780320 5.322419 4.570305 2.805638 4.676427 12 H 4.562179 5.994572 4.971290 3.593202 5.484331 13 H 4.090562 5.898472 5.488482 2.569839 4.808388 14 C 4.237835 4.676427 2.805638 4.570305 5.322419 15 H 4.833357 4.808388 2.569839 5.488482 5.898472 16 H 4.913238 5.484331 3.593202 4.971290 5.994572 17 S 4.637697 5.599793 4.307643 4.307643 5.599793 18 O 4.522093 5.347652 4.423938 4.423938 5.347652 19 O 6.028587 6.992478 5.473619 5.473619 6.992478 11 12 13 14 15 11 C 0.000000 12 H 1.097100 0.000000 13 H 1.089805 1.763320 0.000000 14 C 2.606957 2.714085 3.669889 0.000000 15 H 3.669889 3.774233 4.710632 1.089805 0.000000 16 H 2.714085 2.363917 3.774233 1.097100 1.763320 17 S 2.022221 2.517679 2.686053 2.022221 2.686053 18 O 2.950346 3.749152 3.335630 2.950346 3.335630 19 O 2.857913 2.900571 3.355395 2.857913 3.355395 16 17 18 19 16 H 0.000000 17 S 2.517679 0.000000 18 O 3.749152 1.446744 0.000000 19 O 2.900571 1.442568 2.490567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.1980130 0.7226871 0.6708719 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 341.2660737793 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000399 0.000034 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462294777452E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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=1.40D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.72D-03 Max=4.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.55D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=2.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.98D-06 Max=3.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.32D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=1.41D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.16D-08 Max=3.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.74D-09 Max=5.63D-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 -0.002493604 0.000547877 0.002363434 2 6 -0.002895050 -0.003679149 -0.000268290 3 6 0.008428483 0.003258965 -0.000224783 4 6 0.008428483 0.003258965 0.000224783 5 6 -0.002895050 -0.003679149 0.000268290 6 6 -0.002493604 0.000547877 -0.002363434 7 1 0.000030097 -0.000134771 -0.000120188 8 1 -0.000141696 -0.000067532 -0.000011425 9 1 -0.000141696 -0.000067532 0.000011425 10 1 0.000030097 -0.000134771 0.000120188 11 6 0.036327547 -0.010272764 -0.019555807 12 1 0.000024751 0.001174523 0.001450124 13 1 0.003765683 -0.000688364 -0.001667203 14 6 0.036327547 -0.010272764 0.019555807 15 1 0.003765683 -0.000688364 0.001667203 16 1 0.000024751 0.001174523 -0.001450124 17 16 -0.065079306 0.016504137 0.000000000 18 8 -0.017170997 -0.006856737 0.000000000 19 8 -0.003842119 0.010075027 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.065079306 RMS 0.012463763 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 = 0.000002661 at pt 67 Maximum DWI gradient std dev = 0.001785157 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 = 2.93128 # 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 -0.879369 2.802521 -0.702548 2 6 0 -0.885954 1.601264 -1.408432 3 6 0 -0.876915 0.382693 -0.709044 4 6 0 -0.876915 0.382693 0.709044 5 6 0 -0.885954 1.601264 1.408432 6 6 0 -0.879369 2.802521 0.702548 7 1 0 -0.860264 3.749996 -1.239481 8 1 0 -0.867801 1.602272 -2.496532 9 1 0 -0.867801 1.602272 2.496532 10 1 0 -0.860264 3.749996 1.239481 11 6 0 -0.501083 -0.917250 1.294524 12 1 0 -1.250944 -1.713305 1.190069 13 1 0 -0.212984 -0.887809 2.346130 14 6 0 -0.501083 -0.917250 -1.294524 15 1 0 -0.212984 -0.887809 -2.346130 16 1 0 -1.250944 -1.713305 -1.190069 17 16 0 0.937081 -1.399186 0.000000 18 8 0 2.094157 -0.529082 0.000000 19 8 0 1.151451 -2.826484 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393317 0.000000 3 C 2.419838 1.405041 0.000000 4 C 2.801458 2.443093 1.418088 0.000000 5 C 2.428847 2.816864 2.443093 1.405041 0.000000 6 C 1.405097 2.428847 2.801458 2.419838 1.393317 7 H 1.089206 2.155517 3.408866 3.890470 3.410154 8 H 2.158497 1.088252 2.163924 3.429748 3.905006 9 H 3.416847 3.905006 3.429748 2.163924 1.088252 10 H 2.160915 3.410154 3.890470 3.408866 2.155517 11 C 4.238879 3.714432 2.417723 1.474411 2.550297 12 H 4.910474 4.227504 2.853022 2.182772 3.341747 13 H 4.832912 4.554679 3.374769 2.176012 2.743656 14 C 3.785529 2.550297 1.474411 2.417723 3.714432 15 H 4.094382 2.743656 2.176012 3.374769 4.554679 16 H 4.557240 3.341747 2.182772 2.853022 4.227504 17 S 4.631135 3.782834 2.639776 2.639776 3.782834 18 O 4.520510 3.924681 3.187687 3.187687 3.924681 19 O 6.025239 5.073426 3.862102 3.862102 5.073426 6 7 8 9 10 6 C 0.000000 7 H 2.160915 0.000000 8 H 3.416847 2.488564 0.000000 9 H 2.158497 4.309358 4.993063 0.000000 10 H 1.089206 2.478962 4.309358 2.488564 0.000000 11 C 3.785529 5.322910 4.566681 2.815545 4.681370 12 H 4.557240 5.991911 4.973014 3.584229 5.477475 13 H 4.094382 5.897865 5.484583 2.579129 4.811743 14 C 4.238879 4.681370 2.815545 4.566681 5.322910 15 H 4.832912 4.811743 2.579129 5.484583 5.897865 16 H 4.910474 5.477475 3.584229 4.973014 5.991911 17 S 4.631135 5.592927 4.301049 4.301049 5.592927 18 O 4.520510 5.345599 4.421373 4.421373 5.345599 19 O 6.025239 6.988089 5.470277 5.470277 6.988089 11 12 13 14 15 11 C 0.000000 12 H 1.098593 0.000000 13 H 1.090753 1.759342 0.000000 14 C 2.589047 2.714626 3.652153 0.000000 15 H 3.652153 3.776705 4.692259 1.090753 0.000000 16 H 2.714626 2.380137 3.776705 1.098593 1.759342 17 S 1.994084 2.510456 2.662420 1.994084 2.662420 18 O 2.926045 3.742773 3.309971 2.926045 3.309971 19 O 2.837576 2.902918 3.335337 2.837576 3.335337 16 17 18 19 16 H 0.000000 17 S 2.510456 0.000000 18 O 3.742773 1.447724 0.000000 19 O 2.902918 1.443307 2.483294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.2159989 0.7248868 0.6722074 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 341.6301790783 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000453 0.000029 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517073338441E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-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=1.40D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.62D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.30D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.59D-06 Max=3.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=6.40D-07 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.26D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.89D-08 Max=3.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.36D-09 Max=6.11D-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 -0.002686999 0.000220627 0.001930187 2 6 -0.002689841 -0.003313076 -0.000463713 3 6 0.008988291 0.002525063 -0.000403014 4 6 0.008988291 0.002525063 0.000403014 5 6 -0.002689841 -0.003313076 0.000463713 6 6 -0.002686999 0.000220627 -0.001930187 7 1 -0.000018245 -0.000133461 -0.000107360 8 1 -0.000172185 -0.000063485 -0.000030563 9 1 -0.000172185 -0.000063485 0.000030563 10 1 -0.000018245 -0.000133461 0.000107360 11 6 0.034220737 -0.008780110 -0.017651307 12 1 0.000351999 0.001019416 0.001400083 13 1 0.003707029 -0.000600194 -0.001544316 14 6 0.034220737 -0.008780110 0.017651307 15 1 0.003707029 -0.000600194 0.001544316 16 1 0.000351999 0.001019416 -0.001400083 17 16 -0.061378825 0.014908204 0.000000000 18 8 -0.017515292 -0.006236857 0.000000000 19 8 -0.004507453 0.009579095 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.061378825 RMS 0.011727653 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 = 0.000002475 at pt 29 Maximum DWI gradient std dev = 0.001651471 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.17555 # 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 -0.880799 2.802551 -0.701655 2 6 0 -0.887274 1.599645 -1.408711 3 6 0 -0.872179 0.383842 -0.709270 4 6 0 -0.872179 0.383842 0.709270 5 6 0 -0.887274 1.599645 1.408711 6 6 0 -0.880799 2.802551 0.701655 7 1 0 -0.860549 3.749181 -1.240088 8 1 0 -0.868952 1.601886 -2.496766 9 1 0 -0.868952 1.601886 2.496766 10 1 0 -0.860549 3.749181 1.240088 11 6 0 -0.484087 -0.921362 1.286027 12 1 0 -1.248271 -1.707811 1.198512 13 1 0 -0.190603 -0.891118 2.337149 14 6 0 -0.484087 -0.921362 -1.286027 15 1 0 -0.190603 -0.891118 -2.337149 16 1 0 -1.248271 -1.707811 -1.198512 17 16 0 0.925666 -1.396480 0.000000 18 8 0 2.087380 -0.531342 0.000000 19 8 0 1.149586 -2.822924 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395333 0.000000 3 C 2.418736 1.402719 0.000000 4 C 2.800167 2.442181 1.418539 0.000000 5 C 2.429129 2.817422 2.442181 1.402719 0.000000 6 C 1.403310 2.429129 2.800167 2.418736 1.395333 7 H 1.089233 2.156305 3.406964 3.889169 3.411357 8 H 2.159667 1.088211 2.163049 3.429622 3.905520 9 H 3.416377 3.905520 3.429622 2.163049 1.088211 10 H 2.160298 3.411357 3.889169 3.406964 2.156305 11 C 4.239786 3.712094 2.415653 1.478791 2.555990 12 H 4.908059 4.226961 2.855888 2.180784 3.333732 13 H 4.832586 4.552002 3.372053 2.177168 2.747953 14 C 3.790303 2.555990 1.478791 2.415653 3.712094 15 H 4.098097 2.747953 2.177168 3.372053 4.552002 16 H 4.552502 3.333732 2.180784 2.855888 4.226961 17 S 4.624662 3.774650 2.627710 2.627710 3.774650 18 O 4.518545 3.920987 3.177990 3.177990 3.920987 19 O 6.021690 5.068765 3.856675 3.856675 5.068765 6 7 8 9 10 6 C 0.000000 7 H 2.160298 0.000000 8 H 3.416377 2.488008 0.000000 9 H 2.159667 4.309875 4.993532 0.000000 10 H 1.089233 2.480177 4.309875 2.488008 0.000000 11 C 3.790303 5.323246 4.563378 2.825029 4.685915 12 H 4.552502 5.989646 4.975245 3.575394 5.470907 13 H 4.098097 5.897273 5.481055 2.588571 4.815053 14 C 4.239786 4.685915 2.825029 4.563378 5.323246 15 H 4.832586 4.815053 2.588571 5.481055 5.897273 16 H 4.908059 5.470907 3.575394 4.975245 5.989646 17 S 4.624662 5.586252 4.294729 4.294729 5.586252 18 O 4.518545 5.343312 4.418643 4.418643 5.343312 19 O 6.021690 6.983625 5.466925 5.466925 6.983625 11 12 13 14 15 11 C 0.000000 12 H 1.100063 0.000000 13 H 1.091745 1.755604 0.000000 14 C 2.572053 2.715771 3.635169 0.000000 15 H 3.635169 3.779756 4.674299 1.091745 0.000000 16 H 2.715771 2.397025 3.779756 1.100063 1.755604 17 S 1.966470 2.501872 2.638886 1.966470 2.638886 18 O 2.901452 3.734579 3.283430 2.901452 3.283430 19 O 2.817568 2.903382 3.315154 2.817568 3.315154 16 17 18 19 16 H 0.000000 17 S 2.501872 0.000000 18 O 3.734579 1.448462 0.000000 19 O 2.903382 1.443912 2.476046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.2342054 0.7271776 0.6735287 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 342.0043081160 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000503 0.000026 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000030 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568160628723E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-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=1.40D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=4.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.09D-05 Max=5.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.17D-05 Max=1.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.26D-06 Max=3.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=5.58D-07 Max=8.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=1.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 21 RMS=2.65D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.93D-09 Max=6.30D-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 -0.002865940 -0.000108460 0.001528395 2 6 -0.002432395 -0.002959466 -0.000618392 3 6 0.009403154 0.001898605 -0.000494089 4 6 0.009403154 0.001898605 0.000494089 5 6 -0.002432395 -0.002959466 0.000618392 6 6 -0.002865940 -0.000108460 -0.001528395 7 1 -0.000074589 -0.000132021 -0.000091802 8 1 -0.000202288 -0.000063329 -0.000046038 9 1 -0.000202288 -0.000063329 0.000046038 10 1 -0.000074589 -0.000132021 0.000091802 11 6 0.031562780 -0.007206413 -0.015265916 12 1 0.000609612 0.000865725 0.001366042 13 1 0.003590592 -0.000482798 -0.001385576 14 6 0.031562780 -0.007206413 0.015265916 15 1 0.003590592 -0.000482798 0.001385576 16 1 0.000609612 0.000865725 -0.001366042 17 16 -0.056528049 0.013001084 0.000000000 18 8 -0.017513346 -0.005441803 0.000000000 19 8 -0.005140455 0.008817037 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.056528049 RMS 0.010792556 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 = 0.001592342 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.41982 # 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 -0.882462 2.802401 -0.700892 2 6 0 -0.888561 1.598067 -1.409092 3 6 0 -0.866800 0.384776 -0.709551 4 6 0 -0.866800 0.384776 0.709551 5 6 0 -0.888561 1.598067 1.409092 6 6 0 -0.882462 2.802401 0.700892 7 1 0 -0.861265 3.748297 -1.240642 8 1 0 -0.870410 1.601453 -2.497113 9 1 0 -0.870410 1.601453 2.497113 10 1 0 -0.861265 3.748297 1.240642 11 6 0 -0.467109 -0.924966 1.278181 12 1 0 -1.243844 -1.702762 1.207607 13 1 0 -0.167060 -0.893861 2.328494 14 6 0 -0.467109 -0.924966 -1.278181 15 1 0 -0.167060 -0.893861 -2.328494 16 1 0 -1.243844 -1.702762 -1.207607 17 16 0 0.914299 -1.393951 0.000000 18 8 0 2.080035 -0.533447 0.000000 19 8 0 1.147284 -2.819402 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397141 0.000000 3 C 2.417691 1.400681 0.000000 4 C 2.799018 2.441557 1.419103 0.000000 5 C 2.429504 2.818184 2.441557 1.400681 0.000000 6 C 1.401784 2.429504 2.799018 2.417691 1.397141 7 H 1.089266 2.156991 3.405196 3.888002 3.412525 8 H 2.160748 1.088178 2.162335 3.429725 3.906249 9 H 3.416088 3.906249 3.429725 2.162335 1.088178 10 H 2.159798 3.412525 3.888002 3.405196 2.156991 11 C 4.240579 3.710088 2.413764 1.482740 2.561338 12 H 4.906063 4.227152 2.859279 2.178999 3.326003 13 H 4.832322 4.549706 3.369610 2.178423 2.752375 14 C 3.794607 2.561338 1.482740 2.413764 3.710088 15 H 4.101614 2.752375 2.178423 3.369610 4.549706 16 H 4.547950 3.326003 2.178999 2.859279 4.227152 17 S 4.618330 3.766698 2.615272 2.615272 3.766698 18 O 4.516140 3.916817 3.167086 3.167086 3.916817 19 O 6.017955 5.064014 3.850553 3.850553 5.064014 6 7 8 9 10 6 C 0.000000 7 H 2.159798 0.000000 8 H 3.416088 2.487518 0.000000 9 H 2.160748 4.310434 4.994227 0.000000 10 H 1.089266 2.481284 4.310434 2.487518 0.000000 11 C 3.794607 5.323459 4.560514 2.833943 4.690006 12 H 4.547950 5.987849 4.978176 3.566527 5.464568 13 H 4.101614 5.896634 5.477936 2.598023 4.818192 14 C 4.240579 4.690006 2.833943 4.560514 5.323459 15 H 4.832322 4.818192 2.598023 5.477936 5.896634 16 H 4.906063 5.464568 3.566527 4.978176 5.987849 17 S 4.618330 5.579833 4.288730 4.288730 5.579833 18 O 4.516140 5.340766 4.415710 4.415710 5.340766 19 O 6.017955 6.979122 5.463572 5.463572 6.979122 11 12 13 14 15 11 C 0.000000 12 H 1.101483 0.000000 13 H 1.092774 1.752191 0.000000 14 C 2.556362 2.717982 3.619269 0.000000 15 H 3.619269 3.783886 4.656989 1.092774 0.000000 16 H 2.717982 2.415214 3.783886 1.101483 1.752191 17 S 1.939584 2.492241 2.615591 1.939584 2.615591 18 O 2.876626 3.724753 3.255951 2.876626 3.255951 19 O 2.798018 2.902188 3.295011 2.798018 3.295011 16 17 18 19 16 H 0.000000 17 S 2.492241 0.000000 18 O 3.724753 1.448932 0.000000 19 O 2.902188 1.444366 2.468930 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.2525415 0.7295651 0.6748249 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 342.3865168110 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000550 0.000027 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000040 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614794790744E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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=1.40D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=4.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.43D-04 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.72D-05 Max=4.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.06D-05 Max=1.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.05D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=4.85D-07 Max=7.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.04D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 21 RMS=2.45D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.59D-09 Max=6.29D-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 -0.003028768 -0.000423119 0.001170019 2 6 -0.002129600 -0.002622319 -0.000728297 3 6 0.009655896 0.001385333 -0.000523648 4 6 0.009655896 0.001385333 0.000523648 5 6 -0.002129600 -0.002622319 0.000728297 6 6 -0.003028768 -0.000423119 -0.001170019 7 1 -0.000138458 -0.000130223 -0.000074334 8 1 -0.000230422 -0.000066192 -0.000057421 9 1 -0.000230422 -0.000066192 0.000057421 10 1 -0.000138458 -0.000130223 0.000074334 11 6 0.028418444 -0.005591325 -0.012470803 12 1 0.000791116 0.000724364 0.001351563 13 1 0.003417083 -0.000338716 -0.001196036 14 6 0.028418444 -0.005591325 0.012470803 15 1 0.003417083 -0.000338716 0.001196036 16 1 0.000791116 0.000724364 -0.001351563 17 16 -0.050650185 0.010817727 0.000000000 18 8 -0.017137988 -0.004488418 0.000000000 19 8 -0.005722409 0.007795083 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.050650185 RMS 0.009685768 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 = 0.000002160 at pt 29 Maximum DWI gradient std dev = 0.001616336 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 = 3.66406 # 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 -0.884427 2.802042 -0.700248 2 6 0 -0.889800 1.596507 -1.409575 3 6 0 -0.860661 0.385532 -0.709873 4 6 0 -0.860661 0.385532 0.709873 5 6 0 -0.889800 1.596507 1.409575 6 6 0 -0.884427 2.802042 0.700248 7 1 0 -0.862579 3.747323 -1.241127 8 1 0 -0.872244 1.600938 -2.497574 9 1 0 -0.872244 1.600938 2.497574 10 1 0 -0.862579 3.747323 1.241127 11 6 0 -0.450185 -0.927984 1.271250 12 1 0 -1.237792 -1.698067 1.217783 13 1 0 -0.142166 -0.895761 2.320326 14 6 0 -0.450185 -0.927984 -1.271250 15 1 0 -0.142166 -0.895761 -2.320326 16 1 0 -1.237792 -1.698067 -1.217783 17 16 0 0.903049 -1.391660 0.000000 18 8 0 2.072065 -0.535322 0.000000 19 8 0 1.144440 -2.815997 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398745 0.000000 3 C 2.416647 1.398890 0.000000 4 C 2.797951 2.441183 1.419747 0.000000 5 C 2.429958 2.819150 2.441183 1.398890 0.000000 6 C 1.400495 2.429958 2.797951 2.416647 1.398745 7 H 1.089304 2.157573 3.403509 3.886907 3.413645 8 H 2.161754 1.088149 2.161763 3.430024 3.907191 9 H 3.415971 3.907191 3.430024 2.161763 1.088149 10 H 2.159391 3.413645 3.886907 3.403509 2.157573 11 C 4.241281 3.708523 2.412190 1.486256 2.566213 12 H 4.904558 4.228277 2.863472 2.177518 3.318449 13 H 4.832035 4.547804 3.367500 2.179795 2.756778 14 C 3.798382 2.566213 1.486256 2.412190 3.708523 15 H 4.104796 2.756778 2.179795 3.367500 4.547804 16 H 4.543533 3.318449 2.177518 2.863472 4.228277 17 S 4.612218 3.759036 2.602499 2.602499 3.759036 18 O 4.513224 3.912064 3.154802 3.154802 3.912064 19 O 6.014068 5.059173 3.843714 3.843714 5.059173 6 7 8 9 10 6 C 0.000000 7 H 2.159391 0.000000 8 H 3.415971 2.487110 0.000000 9 H 2.161754 4.311026 4.995147 0.000000 10 H 1.089304 2.482254 4.311026 2.487110 0.000000 11 C 3.798382 5.323589 4.558246 2.842085 4.693556 12 H 4.543533 5.986593 4.982061 3.557376 5.458351 13 H 4.104796 5.895861 5.475279 2.607285 4.820984 14 C 4.241281 4.693556 2.842085 4.558246 5.323589 15 H 4.832035 4.820984 2.607285 5.475279 5.895861 16 H 4.904558 5.458351 3.557376 4.982061 5.986593 17 S 4.612218 5.573776 4.283127 4.283127 5.573776 18 O 4.513224 5.337938 4.412531 4.412531 5.337938 19 O 6.014068 6.974646 5.460238 5.460238 6.974646 11 12 13 14 15 11 C 0.000000 12 H 1.102820 0.000000 13 H 1.093835 1.749197 0.000000 14 C 2.542500 2.721882 3.604904 0.000000 15 H 3.604904 3.789764 4.640652 1.093835 0.000000 16 H 2.721882 2.435566 3.789764 1.102820 1.749197 17 S 1.913718 2.481951 2.592741 1.913718 2.592741 18 O 2.851667 3.713505 3.227483 2.851667 3.227483 19 O 2.779119 2.899619 3.275145 2.779119 3.275145 16 17 18 19 16 H 0.000000 17 S 2.481951 0.000000 18 O 3.713505 1.449108 0.000000 19 O 2.899619 1.444647 2.462106 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.2708621 0.7320537 0.6760784 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 342.7736466583 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000594 0.000035 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000050 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656360725839E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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=1.41D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.40D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.51D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.62D-06 Max=1.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.91D-06 Max=2.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=4.22D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=9.72D-08 Max=1.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 21 RMS=2.29D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.33D-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 -0.003173508 -0.000705227 0.000862372 2 6 -0.001788474 -0.002300121 -0.000790970 3 6 0.009725666 0.000985133 -0.000512778 4 6 0.009725666 0.000985133 0.000512778 5 6 -0.001788474 -0.002300121 0.000790970 6 6 -0.003173508 -0.000705227 -0.000862372 7 1 -0.000209168 -0.000127475 -0.000055854 8 1 -0.000254503 -0.000070772 -0.000064387 9 1 -0.000254503 -0.000070772 0.000064387 10 1 -0.000209168 -0.000127475 0.000055854 11 6 0.024874314 -0.003978312 -0.009370733 12 1 0.000894659 0.000604453 0.001356156 13 1 0.003186790 -0.000172217 -0.000982933 14 6 0.024874314 -0.003978312 0.009370733 15 1 0.003186790 -0.000172217 0.000982933 16 1 0.000894659 0.000604453 -0.001356156 17 16 -0.043916570 0.008406221 0.000000000 18 8 -0.016364180 -0.003403602 0.000000000 19 8 -0.006230804 0.006526458 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.043916570 RMS 0.008445845 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 = 0.001739134 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 = 3.90827 # 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 -0.886788 2.801442 -0.699710 2 6 0 -0.890967 1.594944 -1.410160 3 6 0 -0.853613 0.386146 -0.710227 4 6 0 -0.853613 0.386146 0.710227 5 6 0 -0.890967 1.594944 1.410160 6 6 0 -0.886788 2.801442 0.699710 7 1 0 -0.864734 3.746231 -1.241524 8 1 0 -0.874538 1.600305 -2.498146 9 1 0 -0.874538 1.600305 2.498146 10 1 0 -0.864734 3.746231 1.241524 11 6 0 -0.433390 -0.930298 1.265592 12 1 0 -1.230254 -1.693573 1.229615 13 1 0 -0.115736 -0.896425 2.312873 14 6 0 -0.433390 -0.930298 -1.265592 15 1 0 -0.115736 -0.896425 -2.312873 16 1 0 -1.230254 -1.693573 -1.229615 17 16 0 0.892026 -1.389705 0.000000 18 8 0 2.063423 -0.536861 0.000000 19 8 0 1.140912 -2.812832 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400141 0.000000 3 C 2.415547 1.397317 0.000000 4 C 2.796905 2.441030 1.420453 0.000000 5 C 2.430475 2.820320 2.441030 1.397317 0.000000 6 C 1.399420 2.430475 2.796905 2.415547 1.400141 7 H 1.089346 2.158046 3.401848 3.885824 3.414697 8 H 2.162696 1.088124 2.161314 3.430492 3.908345 9 H 3.416016 3.908345 3.430492 2.161314 1.088124 10 H 2.159051 3.414697 3.885824 3.401848 2.158046 11 C 4.241918 3.707543 2.411114 1.489310 2.570433 12 H 4.903614 4.230588 2.868811 2.176432 3.310900 13 H 4.831605 4.546304 3.365797 2.181268 2.760941 14 C 3.801537 2.570433 1.489310 2.411114 3.707543 15 H 4.107438 2.760941 2.181268 3.365797 4.546304 16 H 4.539156 3.310900 2.176432 2.868811 4.230588 17 S 4.606462 3.751766 2.589465 2.589465 3.751766 18 O 4.509724 3.906605 3.140933 3.140933 3.906605 19 O 6.010095 5.054263 3.836146 3.836146 5.054263 6 7 8 9 10 6 C 0.000000 7 H 2.159051 0.000000 8 H 3.416016 2.486804 0.000000 9 H 2.162696 4.311639 4.996293 0.000000 10 H 1.089346 2.483049 4.311639 2.486804 0.000000 11 C 3.801537 5.323685 4.556785 2.849167 4.696442 12 H 4.539156 5.985951 4.987221 3.547582 5.452084 13 H 4.107438 5.894828 5.473148 2.616060 4.823178 14 C 4.241918 4.696442 2.849167 4.556785 5.323685 15 H 4.831605 4.823178 2.616060 5.473148 5.894828 16 H 4.903614 5.452084 3.547582 4.987221 5.985951 17 S 4.606462 5.568252 4.278042 4.278042 5.568252 18 O 4.509724 5.334826 4.409062 4.409062 5.334826 19 O 6.010095 6.970316 5.456973 5.456973 6.970316 11 12 13 14 15 11 C 0.000000 12 H 1.104027 0.000000 13 H 1.094920 1.746725 0.000000 14 C 2.531184 2.728303 3.592696 0.000000 15 H 3.592696 3.798265 4.625747 1.094920 0.000000 16 H 2.728303 2.459229 3.798265 1.104027 1.746725 17 S 1.889314 2.471510 2.570660 1.889314 2.570660 18 O 2.826763 3.701114 3.198031 2.826763 3.198031 19 O 2.761175 2.896053 3.255943 2.761175 3.255943 16 17 18 19 16 H 0.000000 17 S 2.471510 0.000000 18 O 3.701114 1.448969 0.000000 19 O 2.896053 1.444727 2.455824 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.2889269 0.7346415 0.6772600 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 343.1602659943 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000632 0.000054 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692459886969E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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=1.41D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.34D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.90D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.33D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.82D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.79D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.93D-07 Max=5.38D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=9.20D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 21 RMS=2.16D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.07D-09 Max=5.91D-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 -0.003297839 -0.000933132 0.000609213 2 6 -0.001417994 -0.001987329 -0.000804920 3 6 0.009587630 0.000694795 -0.000477081 4 6 0.009587630 0.000694795 0.000477081 5 6 -0.001417994 -0.001987329 0.000804920 6 6 -0.003297839 -0.000933132 -0.000609213 7 1 -0.000285351 -0.000122855 -0.000037382 8 1 -0.000271642 -0.000075361 -0.000066625 9 1 -0.000271642 -0.000075361 0.000066625 10 1 -0.000285351 -0.000122855 0.000037382 11 6 0.021061840 -0.002423595 -0.006127515 12 1 0.000923253 0.000512971 0.001374059 13 1 0.002901122 0.000009190 -0.000757264 14 6 0.021061840 -0.002423595 0.006127515 15 1 0.002901122 0.000009190 0.000757264 16 1 0.000923253 0.000512971 -0.001374059 17 16 -0.036586681 0.005844304 0.000000000 18 8 -0.015177455 -0.002234469 0.000000000 19 8 -0.006637903 0.005040798 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.036586681 RMS 0.007131191 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 = 0.000001713 at pt 33 Maximum DWI gradient std dev = 0.001980076 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 = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 4.15242 # 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 -0.889676 2.800570 -0.699269 2 6 0 -0.892018 1.593367 -1.410843 3 6 0 -0.845501 0.386663 -0.710606 4 6 0 -0.845501 0.386663 0.710606 5 6 0 -0.892018 1.593367 1.410843 6 6 0 -0.889676 2.800570 0.699269 7 1 0 -0.868082 3.745003 -1.241810 8 1 0 -0.877372 1.599520 -2.498827 9 1 0 -0.877372 1.599520 2.498827 10 1 0 -0.868082 3.745003 1.241810 11 6 0 -0.416878 -0.931742 1.261675 12 1 0 -1.221425 -1.689047 1.243805 13 1 0 -0.087680 -0.895317 2.306451 14 6 0 -0.416878 -0.931742 -1.261675 15 1 0 -0.087680 -0.895317 -2.306451 16 1 0 -1.221425 -1.689047 -1.243805 17 16 0 0.881421 -1.388233 0.000000 18 8 0 2.054109 -0.537917 0.000000 19 8 0 1.136521 -2.810110 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401315 0.000000 3 C 2.414338 1.395934 0.000000 4 C 2.795827 2.441075 1.421212 0.000000 5 C 2.431032 2.821687 2.441075 1.395934 0.000000 6 C 1.398537 2.431032 2.795827 2.414338 1.401315 7 H 1.089390 2.158398 3.400167 3.884699 3.415653 8 H 2.163581 1.088099 2.160965 3.431107 3.909702 9 H 3.416209 3.909702 3.431107 2.160965 1.088099 10 H 2.158751 3.415653 3.884699 3.400167 2.158398 11 C 4.242522 3.707330 2.410768 1.491840 2.573749 12 H 4.903290 4.234372 2.875693 2.175819 3.303127 13 H 4.830852 4.545194 3.364580 2.182770 2.764529 14 C 3.803945 2.573749 1.491840 2.410768 3.707330 15 H 4.109236 2.764529 2.182770 3.364580 4.545194 16 H 4.534670 3.303127 2.175819 2.875693 4.234372 17 S 4.601286 3.745064 2.576330 2.576330 3.745064 18 O 4.505591 3.900323 3.125307 3.125307 3.900323 19 O 6.006179 5.049363 3.827889 3.827889 5.049363 6 7 8 9 10 6 C 0.000000 7 H 2.158751 0.000000 8 H 3.416209 2.486619 0.000000 9 H 2.163581 4.312255 4.997653 0.000000 10 H 1.089390 2.483620 4.312255 2.486619 0.000000 11 C 3.803945 5.323812 4.556393 2.854801 4.698503 12 H 4.534670 5.985986 4.994030 3.536682 5.445526 13 H 4.109236 5.893365 5.471610 2.623897 4.824423 14 C 4.242522 4.698503 2.854801 4.556393 5.323812 15 H 4.830852 4.824423 2.623897 5.471610 5.893365 16 H 4.903290 5.445526 3.536682 4.994030 5.985986 17 S 4.601286 5.563539 4.273658 4.273658 5.563539 18 O 4.505591 5.331482 4.405264 4.405264 5.331482 19 O 6.006179 6.966351 5.453874 5.453874 6.966351 11 12 13 14 15 11 C 0.000000 12 H 1.105045 0.000000 13 H 1.096017 1.744878 0.000000 14 C 2.523351 2.738291 3.583465 0.000000 15 H 3.583465 3.810473 4.612901 1.096017 0.000000 16 H 2.738291 2.487611 3.810473 1.105045 1.744878 17 S 1.867027 2.461605 2.549870 1.867027 2.549870 18 O 2.802267 3.687990 3.167760 2.802267 3.167760 19 O 2.744657 2.892014 3.238026 2.744657 3.238026 16 17 18 19 16 H 0.000000 17 S 2.461605 0.000000 18 O 3.687990 1.448528 0.000000 19 O 2.892014 1.444580 2.450475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.3063426 0.7373075 0.6783219 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 343.5369936581 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000659 0.000087 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723013912836E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=1.41D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.29D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.68D-04 Max=9.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.16D-06 Max=9.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.94D-07 Max=4.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=8.87D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 21 RMS=2.08D-08 Max=1.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.83D-09 Max=5.67D-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 -0.003399259 -0.001081074 0.000411193 2 6 -0.001032257 -0.001675790 -0.000769905 3 6 0.009216961 0.000508964 -0.000426552 4 6 0.009216961 0.000508964 0.000426552 5 6 -0.001032257 -0.001675790 0.000769905 6 6 -0.003399259 -0.001081074 -0.000411193 7 1 -0.000364136 -0.000115207 -0.000020156 8 1 -0.000277857 -0.000077868 -0.000063924 9 1 -0.000277857 -0.000077868 0.000063924 10 1 -0.000364136 -0.000115207 0.000020156 11 6 0.017185177 -0.001004571 -0.002986624 12 1 0.000886332 0.000453613 0.001392589 13 1 0.002565938 0.000192294 -0.000535849 14 6 0.017185177 -0.001004571 0.002986624 15 1 0.002565938 0.000192294 0.000535849 16 1 0.000886332 0.000453613 -0.001392589 17 16 -0.029057704 0.003261956 0.000000000 18 8 -0.013593483 -0.001064586 0.000000000 19 8 -0.006910609 0.003401909 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.029057704 RMS 0.005828552 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 = 0.000001356 at pt 33 Maximum DWI gradient std dev = 0.002351454 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 = 4.39644 # 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 -0.893252 2.799421 -0.698913 2 6 0 -0.892886 1.591796 -1.411608 3 6 0 -0.836235 0.387138 -0.711004 4 6 0 -0.836235 0.387138 0.711004 5 6 0 -0.892886 1.591796 1.411608 6 6 0 -0.893252 2.799421 0.698913 7 1 0 -0.873084 3.743647 -1.241959 8 1 0 -0.880770 1.598572 -2.499594 9 1 0 -0.880770 1.598572 2.499594 10 1 0 -0.873084 3.743647 1.241959 11 6 0 -0.400920 -0.932115 1.260016 12 1 0 -1.211610 -1.684167 1.261046 13 1 0 -0.058201 -0.891801 2.301435 14 6 0 -0.400920 -0.932115 -1.260016 15 1 0 -0.058201 -0.891801 -2.301435 16 1 0 -1.211610 -1.684167 -1.261046 17 16 0 0.871529 -1.387439 0.000000 18 8 0 2.044250 -0.538321 0.000000 19 8 0 1.131079 -2.808132 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402245 0.000000 3 C 2.412987 1.394724 0.000000 4 C 2.794678 2.441289 1.422008 0.000000 5 C 2.431596 2.823217 2.441289 1.394724 0.000000 6 C 1.397827 2.431596 2.794678 2.412987 1.402245 7 H 1.089435 2.158619 3.398444 3.883500 3.416471 8 H 2.164404 1.088074 2.160697 3.431836 3.911227 9 H 3.416525 3.911227 3.431836 2.160697 1.088074 10 H 2.158461 3.416471 3.883500 3.398444 2.158619 11 C 4.243131 3.708064 2.411400 1.493768 2.575876 12 H 4.903606 4.239882 2.884474 2.175720 3.294873 13 H 4.829547 4.544408 3.363898 2.184146 2.767083 14 C 3.805468 2.575876 1.493768 2.411400 3.708064 15 H 4.109806 2.767083 2.184146 3.363898 4.544408 16 H 4.529890 3.294873 2.175720 2.884474 4.239882 17 S 4.597035 3.739203 2.563417 2.563417 3.739203 18 O 4.500880 3.893174 3.107925 3.107925 3.893174 19 O 6.002587 5.044645 3.819110 3.819110 5.044645 6 7 8 9 10 6 C 0.000000 7 H 2.158461 0.000000 8 H 3.416525 2.486574 0.000000 9 H 2.164404 4.312844 4.999188 0.000000 10 H 1.089435 2.483918 4.312844 2.486574 0.000000 11 C 3.805468 5.324056 4.557336 2.858529 4.699576 12 H 4.529890 5.986718 5.002824 3.524179 5.438394 13 H 4.109806 5.891269 5.470691 2.630180 4.824303 14 C 4.243131 4.699576 2.858529 4.557336 5.324056 15 H 4.829547 4.824303 2.630180 5.470691 5.891269 16 H 4.903606 5.438394 3.524179 5.002824 5.986718 17 S 4.597035 5.560052 4.270221 4.270221 5.560052 18 O 4.500880 5.328091 4.401139 4.401139 5.328091 19 O 6.002587 6.963113 5.451106 5.451106 6.963113 11 12 13 14 15 11 C 0.000000 12 H 1.105804 0.000000 13 H 1.097102 1.743733 0.000000 14 C 2.520033 2.752918 3.578130 0.000000 15 H 3.578130 3.827462 4.602869 1.097102 0.000000 16 H 2.752918 2.522092 3.827462 1.105804 1.743733 17 S 1.847725 2.453110 2.531137 1.847725 2.531137 18 O 2.778771 3.674755 3.137173 2.778771 3.137173 19 O 2.730220 2.888204 3.222315 2.730220 3.222315 16 17 18 19 16 H 0.000000 17 S 2.453110 0.000000 18 O 3.674755 1.447853 0.000000 19 O 2.888204 1.444207 2.446615 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.3225286 0.7399903 0.6791915 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 343.8889505696 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000664 0.000141 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748368011268E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-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=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.25D-03 Max=3.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.50D-04 Max=9.16D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.05D-05 Max=3.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.64D-06 Max=9.52D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=5.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 46 RMS=8.71D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.03D-08 Max=1.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.62D-09 Max=5.44D-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 -0.003475808 -0.001122408 0.000265725 2 6 -0.000654491 -0.001357911 -0.000689038 3 6 0.008602776 0.000419050 -0.000366578 4 6 0.008602776 0.000419050 0.000366578 5 6 -0.000654491 -0.001357911 0.000689038 6 6 -0.003475808 -0.001122408 -0.000265725 7 1 -0.000440079 -0.000103513 -0.000005630 8 1 -0.000268394 -0.000076029 -0.000056446 9 1 -0.000268394 -0.000076029 0.000056446 10 1 -0.000440079 -0.000103513 0.000005630 11 6 0.013534118 0.000180433 -0.000279935 12 1 0.000801915 0.000424334 0.001391556 13 1 0.002197350 0.000356015 -0.000341624 14 6 0.013534118 0.000180433 0.000279935 15 1 0.002197350 0.000356015 0.000341624 16 1 0.000801915 0.000424334 -0.001391556 17 16 -0.021888194 0.000858541 0.000000000 18 8 -0.011691057 -0.000029668 0.000000000 19 8 -0.007015524 0.001731185 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.021888194 RMS 0.004649994 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 = 0.000000902 at pt 33 Maximum DWI gradient std dev = 0.002843734 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 = 4.64032 # 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 -0.897667 2.798056 -0.698634 2 6 0 -0.893486 1.590300 -1.412412 3 6 0 -0.825920 0.387647 -0.711404 4 6 0 -0.825920 0.387647 0.711404 5 6 0 -0.893486 1.590300 1.412412 6 6 0 -0.897667 2.798056 0.698634 7 1 0 -0.880213 3.742223 -1.241958 8 1 0 -0.884602 1.597502 -2.500400 9 1 0 -0.884602 1.597502 2.500400 10 1 0 -0.880213 3.742223 1.241958 11 6 0 -0.385869 -0.931266 1.260943 12 1 0 -1.201253 -1.678594 1.281632 13 1 0 -0.027984 -0.885388 2.298113 14 6 0 -0.385869 -0.931266 -1.260943 15 1 0 -0.027984 -0.885388 -2.298113 16 1 0 -1.201253 -1.678594 -1.281632 17 16 0 0.862723 -1.387524 0.000000 18 8 0 2.034187 -0.537970 0.000000 19 8 0 1.124474 -2.807257 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402915 0.000000 3 C 2.411510 1.393683 0.000000 4 C 2.793461 2.441626 1.422808 0.000000 5 C 2.432120 2.824825 2.441626 1.393683 0.000000 6 C 1.397268 2.432120 2.793461 2.411510 1.402915 7 H 1.089476 2.158704 3.396707 3.882235 3.417108 8 H 2.165146 1.088048 2.160486 3.432620 3.912829 9 H 3.416916 3.912829 3.432620 2.160486 1.088048 10 H 2.158160 3.417108 3.882235 3.396707 2.158704 11 C 4.243786 3.709825 2.413158 1.495049 2.576610 12 H 4.904489 4.247148 2.895241 2.176095 3.285955 13 H 4.827484 4.543800 3.363705 2.185169 2.768139 14 C 3.806044 2.576610 1.495049 2.413158 3.709825 15 H 4.108825 2.768139 2.185169 3.363705 4.543800 16 H 4.524649 3.285955 2.176095 2.895241 4.247148 17 S 4.594141 3.734516 2.551243 2.551243 3.734516 18 O 4.495879 3.885320 3.089187 3.089187 3.885320 19 O 5.999723 5.040395 3.810190 3.810190 5.040395 6 7 8 9 10 6 C 0.000000 7 H 2.158160 0.000000 8 H 3.416916 2.486669 0.000000 9 H 2.165146 4.313362 5.000800 0.000000 10 H 1.089476 2.483916 4.313362 2.486669 0.000000 11 C 3.806044 5.324509 4.559726 2.860010 4.699600 12 H 4.524649 5.988058 5.013666 3.509768 5.430461 13 H 4.108825 5.888394 5.470307 2.634285 4.822504 14 C 4.243786 4.699600 2.860010 4.559726 5.324509 15 H 4.827484 4.822504 2.634285 5.470307 5.888394 16 H 4.904489 5.430461 3.509768 5.013666 5.988058 17 S 4.594141 5.558290 4.267965 4.267965 5.558290 18 O 4.495879 5.325058 4.396768 4.396768 5.325058 19 O 5.999723 6.961101 5.448880 5.448880 6.961101 11 12 13 14 15 11 C 0.000000 12 H 1.106246 0.000000 13 H 1.098138 1.743264 0.000000 14 C 2.521886 2.772731 3.577298 0.000000 15 H 3.577298 3.849715 4.596225 1.098138 0.000000 16 H 2.772731 2.563264 3.849715 1.106246 1.743264 17 S 1.832247 2.446896 2.515317 1.832247 2.515317 18 O 2.757051 3.662196 3.107181 2.757051 3.107181 19 O 2.718539 2.885389 3.209838 2.718539 3.209838 16 17 18 19 16 H 0.000000 17 S 2.446896 0.000000 18 O 3.662196 1.447091 0.000000 19 O 2.885389 1.443661 2.444840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.3368413 0.7425698 0.6797801 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 344.1975029205 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000639 0.000215 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000100 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769283955929E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.22D-03 Max=4.19D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.35D-04 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.72D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=3.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=9.07D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=8.69D-08 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 21 RMS=2.01D-08 Max=1.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=5.25D-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 -0.003527564 -0.001041594 0.000166400 2 6 -0.000317463 -0.001031868 -0.000572566 3 6 0.007773834 0.000409641 -0.000300817 4 6 0.007773834 0.000409641 0.000300817 5 6 -0.000317463 -0.001031868 0.000572566 6 6 -0.003527564 -0.001041594 -0.000166400 7 1 -0.000505033 -0.000087673 0.000004866 8 1 -0.000239763 -0.000068091 -0.000045327 9 1 -0.000239763 -0.000068091 0.000045327 10 1 -0.000505033 -0.000087673 -0.000004866 11 6 0.010426758 0.001039782 0.001659150 12 1 0.000695837 0.000414867 0.001348307 13 1 0.001825775 0.000474444 -0.000197317 14 6 0.010426758 0.001039782 -0.001659150 15 1 0.001825775 0.000474444 0.000197317 16 1 0.000695837 0.000414867 -0.001348307 17 16 -0.015695927 -0.001126157 0.000000000 18 8 -0.009634730 0.000696997 0.000000000 19 8 -0.006934105 0.000210141 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.015695927 RMS 0.003695542 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 = 0.000000441 at pt 33 Maximum DWI gradient std dev = 0.003450122 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 = 4.88410 # 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 -0.903027 2.796629 -0.698418 2 6 0 -0.893749 1.589001 -1.413189 3 6 0 -0.814906 0.388286 -0.711781 4 6 0 -0.814906 0.388286 0.711781 5 6 0 -0.893749 1.589001 1.413189 6 6 0 -0.903027 2.796629 0.698418 7 1 0 -0.889768 3.740859 -1.241824 8 1 0 -0.888513 1.596425 -2.501171 9 1 0 -0.888513 1.596425 2.501171 10 1 0 -0.889768 3.740859 1.241824 11 6 0 -0.371959 -0.929214 1.264268 12 1 0 -1.190809 -1.672102 1.305071 13 1 0 0.001973 -0.876114 2.296422 14 6 0 -0.371959 -0.929214 -1.264268 15 1 0 0.001973 -0.876114 -2.296422 16 1 0 -1.190809 -1.672102 -1.305071 17 16 0 0.855286 -1.388587 0.000000 18 8 0 2.024430 -0.536975 0.000000 19 8 0 1.116743 -2.807754 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403335 0.000000 3 C 2.409992 1.392806 0.000000 4 C 2.792229 2.442014 1.423562 0.000000 5 C 2.432558 2.826378 2.442014 1.392806 0.000000 6 C 1.396837 2.432558 2.792229 2.409992 1.403335 7 H 1.089512 2.158674 3.395040 3.880970 3.417544 8 H 2.165783 1.088020 2.160309 3.433377 3.914371 9 H 3.417319 3.914371 3.433377 2.160309 1.088020 10 H 2.157843 3.417544 3.880970 3.395040 2.158674 11 C 4.244535 3.712472 2.415942 1.495744 2.576014 12 H 4.905746 4.255817 2.907609 2.176808 3.276390 13 H 4.824638 4.543163 3.363820 2.185655 2.767528 14 C 3.805801 2.576014 1.495744 2.415942 3.712472 15 H 4.106298 2.767528 2.185655 3.363820 4.543163 16 H 4.518894 3.276390 2.176808 2.907609 4.255817 17 S 4.592982 3.731255 2.540365 2.540365 3.731255 18 O 4.491181 3.877196 3.069946 3.069946 3.877196 19 O 5.998030 5.036928 3.801654 3.801654 5.036928 6 7 8 9 10 6 C 0.000000 7 H 2.157843 0.000000 8 H 3.417319 2.486876 0.000000 9 H 2.165783 4.313770 5.002342 0.000000 10 H 1.089512 2.483649 4.313770 2.486876 0.000000 11 C 3.805801 5.325242 4.563355 2.859302 4.698746 12 H 4.518894 5.989779 5.026145 3.493609 5.421695 13 H 4.106298 5.884797 5.470221 2.635969 4.819110 14 C 4.244535 4.698746 2.859302 4.563355 5.325242 15 H 4.824638 4.819110 2.635969 5.470221 5.884797 16 H 4.905746 5.421695 3.493609 5.026145 5.989779 17 S 4.592982 5.558647 4.266965 4.266965 5.558647 18 O 4.491181 5.323020 4.392321 4.392321 5.323020 19 O 5.998030 6.960787 5.447357 5.447357 6.960787 11 12 13 14 15 11 C 0.000000 12 H 1.106374 0.000000 13 H 1.099085 1.743303 0.000000 14 C 2.528536 2.797123 3.580665 0.000000 15 H 3.580665 3.876478 4.592845 1.099085 0.000000 16 H 2.797123 2.610142 3.876478 1.106374 1.743303 17 S 1.820859 2.443378 2.502864 1.820859 2.502864 18 O 2.737683 3.650957 3.078783 2.737683 3.078783 19 O 2.709893 2.884044 3.201172 2.709893 3.201172 16 17 18 19 16 H 0.000000 17 S 2.443378 0.000000 18 O 3.650957 1.446423 0.000000 19 O 2.884044 1.443051 2.445473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.3489544 0.7448895 0.6800154 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 344.4484811666 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000584 0.000298 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000111 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786705392946E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.20D-03 Max=4.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.23D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.97D-06 Max=8.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.75D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 21 RMS=2.00D-08 Max=1.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.29D-09 Max=5.11D-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 -0.003557389 -0.000851143 0.000103050 2 6 -0.000052903 -0.000705515 -0.000438756 3 6 0.006813142 0.000456871 -0.000234880 4 6 0.006813142 0.000456871 0.000234880 5 6 -0.000052903 -0.000705515 0.000438756 6 6 -0.003557389 -0.000851143 -0.000103050 7 1 -0.000551083 -0.000069106 0.000010820 8 1 -0.000193321 -0.000053814 -0.000032914 9 1 -0.000193321 -0.000053814 0.000032914 10 1 -0.000551083 -0.000069106 -0.000010820 11 6 0.008053344 0.001544224 0.002682556 12 1 0.000593280 0.000409376 0.001250710 13 1 0.001487475 0.000529747 -0.000111952 14 6 0.008053344 0.001544224 -0.002682556 15 1 0.001487475 0.000529747 0.000111952 16 1 0.000593280 0.000409376 -0.001250710 17 16 -0.010877689 -0.002520717 0.000000000 18 8 -0.007626558 0.000982766 0.000000000 19 8 -0.006680843 -0.000983328 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.010877689 RMS 0.002990318 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 = 0.004196567 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 = 5.12794 # 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 -0.909404 2.795351 -0.698250 2 6 0 -0.893669 1.588035 -1.413873 3 6 0 -0.803626 0.389155 -0.712113 4 6 0 -0.803626 0.389155 0.712113 5 6 0 -0.893669 1.588035 1.413873 6 6 0 -0.909404 2.795351 0.698250 7 1 0 -0.901810 3.739706 -1.241608 8 1 0 -0.892022 1.595512 -2.501839 9 1 0 -0.892022 1.595512 2.501839 10 1 0 -0.901810 3.739706 1.241608 11 6 0 -0.359108 -0.926160 1.269274 12 1 0 -1.180508 -1.664675 1.330208 13 1 0 0.030922 -0.864625 2.295882 14 6 0 -0.359108 -0.926160 -1.269274 15 1 0 0.030922 -0.864625 -2.295882 16 1 0 -1.180508 -1.664675 -1.330208 17 16 0 0.849251 -1.390575 0.000000 18 8 0 2.015463 -0.535730 0.000000 19 8 0 1.108029 -2.809666 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403559 0.000000 3 C 2.408560 1.392080 0.000000 4 C 2.791074 2.442383 1.424225 0.000000 5 C 2.432884 2.827746 2.442383 1.392080 0.000000 6 C 1.396500 2.432884 2.791074 2.408560 1.403559 7 H 1.089542 2.158571 3.393552 3.879801 3.417797 8 H 2.166299 1.087993 2.160146 3.434035 3.915719 9 H 3.417673 3.915719 3.434035 2.160146 1.087993 10 H 2.157525 3.417797 3.879801 3.393552 2.158571 11 C 4.245424 3.715671 2.419410 1.496021 2.574459 12 H 4.907135 4.265252 2.920844 2.177682 3.266404 13 H 4.821252 4.542322 3.363996 2.185580 2.765565 14 C 3.805068 2.574459 1.496021 2.419410 3.715671 15 H 4.102691 2.765565 2.185580 3.363996 4.542322 16 H 4.512727 3.266404 2.177682 2.920844 4.265252 17 S 4.593735 3.729467 2.531116 2.531116 3.729467 18 O 4.487595 3.869427 3.051194 3.051194 3.869427 19 O 5.997817 5.034441 3.793940 3.793940 5.034441 6 7 8 9 10 6 C 0.000000 7 H 2.157525 0.000000 8 H 3.417673 2.487136 0.000000 9 H 2.166299 4.314054 5.003677 0.000000 10 H 1.089542 2.483216 4.314054 2.487136 0.000000 11 C 3.805068 5.326290 4.567726 2.856929 4.697403 12 H 4.512727 5.991598 5.039506 3.476314 5.412287 13 H 4.102691 5.880790 5.470121 2.635625 4.814701 14 C 4.245424 4.697403 2.856929 4.567726 5.326290 15 H 4.821252 4.814701 2.635625 5.470121 5.880790 16 H 4.907135 5.412287 3.476314 5.039506 5.991598 17 S 4.593735 5.561258 4.267077 4.267077 5.561258 18 O 4.487595 5.322727 4.388036 4.388036 5.322727 19 O 5.997817 6.962421 5.446558 5.446558 6.962421 11 12 13 14 15 11 C 0.000000 12 H 1.106262 0.000000 13 H 1.099924 1.743608 0.000000 14 C 2.538549 2.824431 3.586956 0.000000 15 H 3.586956 3.905915 4.591764 1.099924 0.000000 16 H 2.824431 2.660416 3.905915 1.106262 1.743608 17 S 1.812973 2.442234 2.493463 1.812973 2.493463 18 O 2.720677 3.641181 3.052482 2.720677 3.052482 19 O 2.703912 2.884069 3.196000 2.703912 3.196000 16 17 18 19 16 H 0.000000 17 S 2.442234 0.000000 18 O 3.641181 1.445964 0.000000 19 O 2.884069 1.442492 2.448310 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.3591446 0.7468166 0.6798691 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 344.6399483073 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000516 0.000373 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000120 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801428643255E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=1.43D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.19D-03 Max=4.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.14D-04 Max=9.19D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.77D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=8.83D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 19 RMS=2.01D-08 Max=1.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.18D-09 Max=5.00D-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 -0.003568480 -0.000592907 0.000064514 2 6 0.000124292 -0.000394012 -0.000307462 3 6 0.005829276 0.000534963 -0.000176313 4 6 0.005829276 0.000534963 0.000176313 5 6 0.000124292 -0.000394012 0.000307462 6 6 -0.003568480 -0.000592907 -0.000064514 7 1 -0.000575091 -0.000050171 0.000012957 8 1 -0.000136703 -0.000034803 -0.000021699 9 1 -0.000136703 -0.000034803 0.000021699 10 1 -0.000575091 -0.000050171 -0.000012957 11 6 0.006369514 0.001751409 0.002928365 12 1 0.000507559 0.000395792 0.001106583 13 1 0.001204359 0.000524688 -0.000075126 14 6 0.006369514 0.001751409 -0.002928365 15 1 0.001204359 0.000524688 0.000075126 16 1 0.000507559 0.000395792 -0.001106583 17 16 -0.007410771 -0.003319510 0.000000000 18 8 -0.005797686 0.000820599 0.000000000 19 8 -0.006300996 -0.001771008 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007410771 RMS 0.002478839 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 = 0.000000052 at pt 73 Maximum DWI gradient std dev = 0.005016814 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 = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 5.37192 # 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 -0.916889 2.794420 -0.698114 2 6 0 -0.893295 1.587519 -1.414420 3 6 0 -0.792400 0.390352 -0.712391 4 6 0 -0.792400 0.390352 0.712391 5 6 0 -0.893295 1.587519 1.414420 6 6 0 -0.916889 2.794420 0.698114 7 1 0 -0.916274 3.738890 -1.241369 8 1 0 -0.894708 1.594944 -2.502364 9 1 0 -0.894708 1.594944 2.502364 10 1 0 -0.916274 3.738890 1.241369 11 6 0 -0.347008 -0.922369 1.275088 12 1 0 -1.170339 -1.656455 1.355756 13 1 0 0.058611 -0.851833 2.295852 14 6 0 -0.347008 -0.922369 -1.275088 15 1 0 0.058611 -0.851833 -2.295852 16 1 0 -1.170339 -1.656455 -1.355756 17 16 0 0.844459 -1.393338 0.000000 18 8 0 2.007658 -0.534820 0.000000 19 8 0 1.098471 -2.812841 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403660 0.000000 3 C 2.407332 1.391486 0.000000 4 C 2.790084 2.442686 1.424783 0.000000 5 C 2.433099 2.828841 2.442686 1.391486 0.000000 6 C 1.396228 2.433099 2.790084 2.407332 1.403660 7 H 1.089564 2.158442 3.392325 3.878818 3.417915 8 H 2.166692 1.087970 2.159980 3.434554 3.916792 9 H 3.417938 3.916792 3.434554 2.159980 1.087970 10 H 2.157224 3.417915 3.878818 3.392325 2.158442 11 C 4.246506 3.719062 2.423156 1.496074 2.572427 12 H 4.908453 4.274809 2.934193 2.178571 3.256311 13 H 4.817737 4.541220 3.364041 2.185084 2.762876 14 C 3.804233 2.572427 1.496074 2.423156 3.719062 15 H 4.098723 2.762876 2.185084 3.364041 4.541220 16 H 4.506331 3.256311 2.178571 2.934193 4.274809 17 S 4.596415 3.729059 2.523561 2.523561 3.729059 18 O 4.485998 3.862697 3.033771 3.033771 3.862697 19 O 5.999202 5.032980 3.787260 3.787260 5.032980 6 7 8 9 10 6 C 0.000000 7 H 2.157224 0.000000 8 H 3.417938 2.487384 0.000000 9 H 2.166692 4.314222 5.004729 0.000000 10 H 1.089564 2.482738 4.314222 2.487384 0.000000 11 C 3.804233 5.327659 4.572307 2.853602 4.696013 12 H 4.506331 5.993275 5.052985 3.458653 5.402534 13 H 4.098723 5.876825 5.469773 2.634043 4.810101 14 C 4.246506 4.696013 2.853602 4.572307 5.327659 15 H 4.817737 4.810101 2.634043 5.469773 5.876825 16 H 4.908453 5.402534 3.458653 5.052985 5.993275 17 S 4.596415 5.566053 4.268063 4.268063 5.566053 18 O 4.485998 5.324938 4.384227 4.384227 5.324938 19 O 5.999202 6.966016 5.446390 5.446390 6.966016 11 12 13 14 15 11 C 0.000000 12 H 1.106013 0.000000 13 H 1.100664 1.743994 0.000000 14 C 2.550176 2.852735 3.594595 0.000000 15 H 3.594595 3.935984 4.591704 1.100664 0.000000 16 H 2.852735 2.711511 3.935984 1.106013 1.743994 17 S 1.807555 2.442686 2.486307 1.807555 2.486307 18 O 2.705641 3.632602 3.028236 2.705641 3.028236 19 O 2.699842 2.884926 3.193399 2.699842 3.193399 16 17 18 19 16 H 0.000000 17 S 2.442686 0.000000 18 O 3.632602 1.445713 0.000000 19 O 2.884926 1.442051 2.452754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.3680653 0.7482674 0.6793449 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 344.7790927965 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000454 0.000433 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000127 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813985402771E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-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=1.43D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.05D-04 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=3.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.63D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.94D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.88D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 19 RMS=2.01D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.08D-09 Max=4.91D-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 -0.003560740 -0.000318482 0.000041452 2 6 0.000218616 -0.000112785 -0.000192689 3 6 0.004910795 0.000624053 -0.000130250 4 6 0.004910795 0.000624053 0.000130250 5 6 0.000218616 -0.000112785 0.000192689 6 6 -0.003560740 -0.000318482 -0.000041452 7 1 -0.000579714 -0.000033131 0.000012723 8 1 -0.000080571 -0.000013705 -0.000012929 9 1 -0.000080571 -0.000013705 0.000012929 10 1 -0.000579714 -0.000033131 -0.000012723 11 6 0.005184093 0.001763972 0.002692019 12 1 0.000438630 0.000371336 0.000937516 13 1 0.000976332 0.000478546 -0.000066975 14 6 0.005184093 0.001763972 -0.002692019 15 1 0.000976332 0.000478546 0.000066975 16 1 0.000438630 0.000371336 -0.000937516 17 16 -0.004994210 -0.003646220 0.000000000 18 8 -0.004172069 0.000318325 0.000000000 19 8 -0.005848602 -0.002191714 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005848602 RMS 0.002092196 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 = 0.000000100 at pt 70 Maximum DWI gradient std dev = 0.005770115 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 = 5.61598 # 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 -0.925577 2.793981 -0.697997 2 6 0 -0.892717 1.587547 -1.414814 3 6 0 -0.781407 0.391965 -0.712620 4 6 0 -0.781407 0.391965 0.712620 5 6 0 -0.892717 1.587547 1.414814 6 6 0 -0.925577 2.793981 0.697997 7 1 0 -0.933069 3.738495 -1.241154 8 1 0 -0.896331 1.594883 -2.502739 9 1 0 -0.896331 1.594883 2.502739 10 1 0 -0.933069 3.738495 1.241154 11 6 0 -0.335379 -0.918057 1.280992 12 1 0 -1.160235 -1.647640 1.380603 13 1 0 0.084993 -0.838568 2.295817 14 6 0 -0.335379 -0.918057 -1.280992 15 1 0 0.084993 -0.838568 -2.295817 16 1 0 -1.160235 -1.647640 -1.380603 17 16 0 0.840727 -1.396702 0.000000 18 8 0 2.001360 -0.534883 0.000000 19 8 0 1.088177 -2.817052 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403706 0.000000 3 C 2.406383 1.391000 0.000000 4 C 2.789320 2.442904 1.425240 0.000000 5 C 2.433215 2.829628 2.442904 1.391000 0.000000 6 C 1.395994 2.433215 2.789320 2.406383 1.403706 7 H 1.089579 2.158324 3.391403 3.878079 3.417949 8 H 2.166976 1.087956 2.159802 3.434931 3.917562 9 H 3.418099 3.917562 3.434931 2.159802 1.087956 10 H 2.156958 3.417949 3.878079 3.391403 2.158324 11 C 4.247818 3.722371 2.426848 1.496043 2.570328 12 H 4.909546 4.283965 2.947047 2.179381 3.246409 13 H 4.814518 4.539904 3.363860 2.184347 2.760093 14 C 3.803610 2.570328 1.496043 2.426848 3.722371 15 H 4.095082 2.760093 2.184347 3.363860 4.539904 16 H 4.499890 3.246409 2.179381 2.947047 4.283965 17 S 4.600963 3.729915 2.517633 2.517633 3.729915 18 O 4.487259 3.857731 3.018388 3.018388 3.857731 19 O 6.002175 5.032508 3.781661 3.781661 5.032508 6 7 8 9 10 6 C 0.000000 7 H 2.156958 0.000000 8 H 3.418099 2.487573 0.000000 9 H 2.166976 4.314297 5.005478 0.000000 10 H 1.089579 2.482308 4.314297 2.487573 0.000000 11 C 3.803610 5.329347 4.576697 2.849948 4.694923 12 H 4.499890 5.994637 5.065960 3.441336 5.392727 13 H 4.095082 5.873340 5.469079 2.632014 4.806066 14 C 4.247818 4.694923 2.849948 4.576697 5.329347 15 H 4.814518 4.806066 2.632014 5.469079 5.873340 16 H 4.909546 5.392727 3.441336 5.065960 5.994637 17 S 4.600963 5.572887 4.269737 4.269737 5.572887 18 O 4.487259 5.330393 4.381349 4.381349 5.330393 19 O 6.002175 6.971449 5.446756 5.446756 6.971449 11 12 13 14 15 11 C 0.000000 12 H 1.105713 0.000000 13 H 1.101318 1.744364 0.000000 14 C 2.561984 2.880411 3.602304 0.000000 15 H 3.602304 3.965004 4.591634 1.101318 0.000000 16 H 2.880411 2.761206 3.965004 1.105713 1.744364 17 S 1.803682 2.443949 2.480610 1.803682 2.480610 18 O 2.692232 3.624910 3.005905 2.692232 3.005905 19 O 2.696968 2.885992 3.192421 2.696968 3.192421 16 17 18 19 16 H 0.000000 17 S 2.443949 0.000000 18 O 3.624910 1.445614 0.000000 19 O 2.885992 1.441744 2.458088 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.3763205 0.7491874 0.6784544 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 344.8738832329 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000399 0.000476 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000133 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824746411691E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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=1.43D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.97D-04 Max=9.30D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.94D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=8.88D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 21 RMS=2.00D-08 Max=2.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.02D-09 Max=4.84D-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 -0.003530751 -0.000069993 0.000027317 2 6 0.000244565 0.000126920 -0.000101358 3 6 0.004108972 0.000711554 -0.000096766 4 6 0.004108972 0.000711554 0.000096766 5 6 0.000244565 0.000126920 0.000101358 6 6 -0.003530751 -0.000069993 -0.000027317 7 1 -0.000570504 -0.000019646 0.000011552 8 1 -0.000034116 0.000006782 -0.000006596 9 1 -0.000034116 0.000006782 0.000006596 10 1 -0.000570504 -0.000019646 -0.000011552 11 6 0.004308454 0.001677635 0.002246665 12 1 0.000380381 0.000339276 0.000766238 13 1 0.000792595 0.000413672 -0.000069480 14 6 0.004308454 0.001677635 -0.002246665 15 1 0.000792595 0.000413672 0.000069480 16 1 0.000380381 0.000339276 -0.000766238 17 16 -0.003298226 -0.003655727 0.000000000 18 8 -0.002728541 -0.000375715 0.000000000 19 8 -0.005372425 -0.002340959 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005372425 RMS 0.001791268 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 = 0.006345315 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 = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.86002 # 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 -0.935513 2.794110 -0.697891 2 6 0 -0.892054 1.588179 -1.415057 3 6 0 -0.770755 0.394064 -0.712806 4 6 0 -0.770755 0.394064 0.712806 5 6 0 -0.892054 1.588179 1.415057 6 6 0 -0.935513 2.794110 0.697891 7 1 0 -0.952043 3.738553 -1.240991 8 1 0 -0.896889 1.595446 -2.502972 9 1 0 -0.896889 1.595446 2.502972 10 1 0 -0.952043 3.738553 1.240991 11 6 0 -0.324115 -0.913378 1.286504 12 1 0 -1.150237 -1.638435 1.403847 13 1 0 0.109911 -0.825477 2.295495 14 6 0 -0.324115 -0.913378 -1.286504 15 1 0 0.109911 -0.825477 -2.295495 16 1 0 -1.150237 -1.638435 -1.403847 17 16 0 0.837934 -1.400493 0.000000 18 8 0 1.996948 -0.536512 0.000000 19 8 0 1.077262 -2.822045 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403740 0.000000 3 C 2.405740 1.390604 0.000000 4 C 2.788804 2.443035 1.425611 0.000000 5 C 2.433250 2.830113 2.443035 1.390604 0.000000 6 C 1.395782 2.433250 2.788804 2.405740 1.403740 7 H 1.089589 2.158241 3.390789 3.877601 3.417938 8 H 2.167165 1.087951 2.159612 3.435179 3.918039 9 H 3.418159 3.918039 3.435179 2.159612 1.087951 10 H 2.156736 3.417938 3.877601 3.390789 2.158241 11 C 4.249364 3.725422 2.430253 1.496002 2.568436 12 H 4.910281 4.292308 2.958932 2.180045 3.236946 13 H 4.811931 4.538487 3.363440 2.183520 2.757687 14 C 3.803385 2.568436 1.496002 2.430253 3.725422 15 H 4.092268 2.757687 2.183520 3.363440 4.538487 16 H 4.493543 3.236946 2.180045 2.958932 4.292308 17 S 4.607261 3.731943 2.513246 2.513246 3.731943 18 O 4.492152 3.855260 3.005702 3.005702 3.855260 19 O 6.006622 5.032958 3.777118 3.777118 5.032958 6 7 8 9 10 6 C 0.000000 7 H 2.156736 0.000000 8 H 3.418159 2.487679 0.000000 9 H 2.167165 4.314303 5.005945 0.000000 10 H 1.089589 2.481982 4.314303 2.487679 0.000000 11 C 3.803385 5.331321 4.580655 2.846412 4.694340 12 H 4.493543 5.995535 5.077933 3.424945 5.383103 13 H 4.092268 5.870677 5.468071 2.630126 4.803133 14 C 4.249364 4.694340 2.846412 4.580655 5.331321 15 H 4.811931 4.803133 2.630126 5.468071 5.870677 16 H 4.910281 5.383103 3.424945 5.077933 5.995535 17 S 4.607261 5.581565 4.272017 4.272017 5.581565 18 O 4.492152 5.339737 4.380001 4.380001 5.339737 19 O 6.006622 6.978509 5.447602 5.447602 6.978509 11 12 13 14 15 11 C 0.000000 12 H 1.105421 0.000000 13 H 1.101893 1.744681 0.000000 14 C 2.573008 2.906230 3.609269 0.000000 15 H 3.609269 3.991743 4.590991 1.101893 0.000000 16 H 2.906230 2.807694 3.991743 1.105421 1.744681 17 S 1.800758 2.445450 2.475875 1.800758 2.475875 18 O 2.680383 3.617982 2.985583 2.680383 2.985583 19 O 2.694803 2.886776 3.192390 2.694803 3.192390 16 17 18 19 16 H 0.000000 17 S 2.445450 0.000000 18 O 3.617982 1.445606 0.000000 19 O 2.886776 1.441558 2.463632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.3842434 0.7495388 0.6772122 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 344.9290458221 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000343 0.000504 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000138 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834039391757E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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=1.43D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.17D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.90D-04 Max=9.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=3.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.59D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.57D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.94D-07 Max=6.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=8.81D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 21 RMS=1.99D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.02D-09 Max=4.77D-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 -0.003475133 0.000127626 0.000017793 2 6 0.000218797 0.000319193 -0.000035117 3 6 0.003443716 0.000789824 -0.000072699 4 6 0.003443716 0.000789824 0.000072699 5 6 0.000218797 0.000319193 0.000035117 6 6 -0.003475133 0.000127626 -0.000017793 7 1 -0.000552844 -0.000010446 0.000010391 8 1 -0.000002342 0.000024543 -0.000002151 9 1 -0.000002342 0.000024543 0.000002151 10 1 -0.000552844 -0.000010446 -0.000010391 11 6 0.003624484 0.001559063 0.001768580 12 1 0.000327786 0.000304127 0.000609476 13 1 0.000643565 0.000346891 -0.000071366 14 6 0.003624484 0.001559063 -0.001768580 15 1 0.000643565 0.000346891 0.000071366 16 1 0.000327786 0.000304127 -0.000609476 17 16 -0.002082128 -0.003478920 0.000000000 18 8 -0.001460159 -0.001125921 0.000000000 19 8 -0.004913771 -0.002316803 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004913771 RMS 0.001561833 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 = 0.000000088 at pt 46 Maximum DWI gradient std dev = 0.006616128 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 = 6.10401 # 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 -0.946612 2.794802 -0.697793 2 6 0 -0.891443 1.589425 -1.415168 3 6 0 -0.760538 0.396680 -0.712952 4 6 0 -0.760538 0.396680 0.712952 5 6 0 -0.891443 1.589425 1.415168 6 6 0 -0.946612 2.794802 0.697793 7 1 0 -0.972893 3.739033 -1.240888 8 1 0 -0.896602 1.596674 -2.503087 9 1 0 -0.896602 1.596674 2.503087 10 1 0 -0.972893 3.739033 1.240888 11 6 0 -0.313267 -0.908442 1.291345 12 1 0 -1.140508 -1.629043 1.424793 13 1 0 0.133061 -0.813021 2.294815 14 6 0 -0.313267 -0.908442 -1.291345 15 1 0 0.133061 -0.813021 -2.294815 16 1 0 -1.140508 -1.629043 -1.424793 17 16 0 0.836006 -1.404530 0.000000 18 8 0 1.994760 -0.540141 0.000000 19 8 0 1.065881 -2.827555 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403783 0.000000 3 C 2.405379 1.390282 0.000000 4 C 2.788515 2.443086 1.425903 0.000000 5 C 2.433225 2.830336 2.443086 1.390282 0.000000 6 C 1.395587 2.433225 2.788515 2.405379 1.403783 7 H 1.089593 2.158200 3.390448 3.877359 3.417906 8 H 2.167278 1.087955 2.159418 3.435317 3.918265 9 H 3.418135 3.918265 3.435317 2.159418 1.087955 10 H 2.156559 3.417906 3.877359 3.390448 2.158200 11 C 4.251096 3.728114 2.433228 1.495972 2.566896 12 H 4.910538 4.299529 2.969492 2.180516 3.228105 13 H 4.810176 4.537106 3.362819 2.182702 2.755927 14 C 3.803610 2.566896 1.495972 2.433228 3.728114 15 H 4.090545 2.755927 2.182702 3.362819 4.537106 16 H 4.487375 3.228105 2.180516 2.969492 4.299529 17 S 4.615087 3.735043 2.510300 2.510300 3.735043 18 O 4.501159 3.855894 2.996264 2.996264 3.855894 19 O 6.012316 5.034236 3.773565 3.773565 5.034236 6 7 8 9 10 6 C 0.000000 7 H 2.156559 0.000000 8 H 3.418135 2.487704 0.000000 9 H 2.167278 4.314263 5.006173 0.000000 10 H 1.089593 2.481775 4.314263 2.487704 0.000000 11 C 3.803610 5.333510 4.584059 2.843273 4.694324 12 H 4.487375 5.995848 5.088515 3.409906 5.373841 13 H 4.090545 5.869031 5.466873 2.628729 4.801572 14 C 4.251096 4.694324 2.843273 4.584059 5.333510 15 H 4.810176 4.801572 2.628729 5.466873 5.869031 16 H 4.910538 5.373841 3.409906 5.088515 5.995848 17 S 4.615087 5.591794 4.274880 4.274880 5.591794 18 O 4.501159 5.353325 4.380799 4.380799 5.353325 19 O 6.012316 6.986879 5.448907 5.448907 6.986879 11 12 13 14 15 11 C 0.000000 12 H 1.105171 0.000000 13 H 1.102391 1.744937 0.000000 14 C 2.582690 2.929335 3.615087 0.000000 15 H 3.615087 4.015390 4.589630 1.102391 0.000000 16 H 2.929335 2.849586 4.015390 1.105171 1.744937 17 S 1.798473 2.446845 2.471880 1.798473 2.471880 18 O 2.670244 3.611876 2.967586 2.670244 2.967586 19 O 2.693068 2.886974 3.192910 2.693068 3.192910 16 17 18 19 16 H 0.000000 17 S 2.446845 0.000000 18 O 3.611876 1.445641 0.000000 19 O 2.886974 1.441473 2.468822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.3918984 0.7493128 0.6756487 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 344.9470523713 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000278 0.000517 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000141 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842190496614E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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=1.43D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.17D-03 Max=4.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.84D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.68D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=8.68D-08 Max=1.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 21 RMS=1.98D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.72D-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 -0.003394155 0.000266863 0.000010621 2 6 0.000157831 0.000462968 0.000008152 3 6 0.002913416 0.000854184 -0.000054747 4 6 0.002913416 0.000854184 0.000054747 5 6 0.000157831 0.000462968 -0.000008152 6 6 -0.003394155 0.000266863 -0.000010621 7 1 -0.000530608 -0.000005211 0.000009581 8 1 0.000014447 0.000038365 0.000000917 9 1 0.000014447 0.000038365 -0.000000917 10 1 -0.000530608 -0.000005211 -0.000009581 11 6 0.003079179 0.001445051 0.001344621 12 1 0.000279573 0.000269591 0.000476765 13 1 0.000524168 0.000287839 -0.000068444 14 6 0.003079179 0.001445051 -0.001344621 15 1 0.000524168 0.000287839 0.000068444 16 1 0.000279573 0.000269591 -0.000476765 17 16 -0.001197395 -0.003212218 0.000000000 18 8 -0.000384996 -0.001829625 0.000000000 19 8 -0.004505310 -0.002197456 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004505310 RMS 0.001397242 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 = 0.000000068 at pt 46 Maximum DWI gradient std dev = 0.006469037 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 = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 6.34796 # 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 -0.958637 2.795980 -0.697705 2 6 0 -0.891021 1.591231 -1.415180 3 6 0 -0.750840 0.399783 -0.713060 4 6 0 -0.750840 0.399783 0.713060 5 6 0 -0.891021 1.591231 1.415180 6 6 0 -0.958637 2.795980 0.697705 7 1 0 -0.995112 3.739851 -1.240836 8 1 0 -0.895838 1.598520 -2.503111 9 1 0 -0.895838 1.598520 2.503111 10 1 0 -0.995112 3.739851 1.240836 11 6 0 -0.302947 -0.903340 1.295399 12 1 0 -1.131240 -1.619663 1.443041 13 1 0 0.154154 -0.801480 2.293834 14 6 0 -0.302947 -0.903340 -1.295399 15 1 0 0.154154 -0.801480 -2.293834 16 1 0 -1.131240 -1.619663 -1.443041 17 16 0 0.834874 -1.408639 0.000000 18 8 0 1.994936 -0.545925 0.000000 19 8 0 1.054219 -2.833316 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403839 0.000000 3 C 2.405239 1.390026 0.000000 4 C 2.788404 2.443073 1.426121 0.000000 5 C 2.433161 2.830361 2.443073 1.390026 0.000000 6 C 1.395409 2.433161 2.788404 2.405239 1.403839 7 H 1.089594 2.158193 3.390320 3.877297 3.417868 8 H 2.167336 1.087966 2.159231 3.435368 3.918301 9 H 3.418051 3.918301 3.435368 2.159231 1.087966 10 H 2.156423 3.417868 3.877297 3.390320 2.158193 11 C 4.252923 3.730409 2.435702 1.495946 2.565748 12 H 4.910243 4.305459 2.978530 2.180766 3.219988 13 H 4.809295 4.535884 3.362062 2.181947 2.754902 14 C 3.804226 2.565748 1.495946 2.435702 3.730409 15 H 4.089944 2.754902 2.181947 3.362062 4.535884 16 H 4.481431 3.219988 2.180766 2.978530 4.305459 17 S 4.624098 3.739073 2.508651 2.508651 3.739073 18 O 4.514279 3.859912 2.990335 2.990335 3.859912 19 O 6.018916 5.036200 3.770891 3.770891 5.036200 6 7 8 9 10 6 C 0.000000 7 H 2.156423 0.000000 8 H 3.418051 2.487668 0.000000 9 H 2.167336 4.314196 5.006222 0.000000 10 H 1.089594 2.481672 4.314196 2.487668 0.000000 11 C 3.804226 5.335803 4.586883 2.840668 4.694815 12 H 4.481431 5.995508 5.097474 3.396449 5.365054 13 H 4.089944 5.868423 5.465635 2.627980 4.801385 14 C 4.252923 4.694815 2.840668 4.586883 5.335803 15 H 4.809295 4.801385 2.627980 5.465635 5.868423 16 H 4.910243 5.365054 3.396449 5.097474 5.995508 17 S 4.624098 5.603165 4.278309 4.278309 5.603165 18 O 4.514279 5.371027 4.384152 4.384152 5.371027 19 O 6.018916 6.996138 5.450638 5.450638 6.996138 11 12 13 14 15 11 C 0.000000 12 H 1.104983 0.000000 13 H 1.102810 1.745139 0.000000 14 C 2.590797 2.949278 3.619656 0.000000 15 H 3.619656 4.035580 4.587669 1.102810 0.000000 16 H 2.949278 2.886083 4.035580 1.104983 1.745139 17 S 1.796669 2.447959 2.468542 1.796669 2.468542 18 O 2.661967 3.606697 2.952196 2.661967 2.952196 19 O 2.691610 2.886443 3.193768 2.691610 3.193768 16 17 18 19 16 H 0.000000 17 S 2.447959 0.000000 18 O 3.606697 1.445689 0.000000 19 O 2.886443 1.441464 2.473279 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.3991993 0.7485492 0.6738198 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 344.9308907792 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000206 0.000518 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000142 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849508253272E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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=1.43D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.17D-03 Max=4.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.78D-04 Max=9.30D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.93D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=8.52D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 21 RMS=1.96D-08 Max=2.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-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 -0.003292832 0.000353261 0.000004993 2 6 0.000077662 0.000561642 0.000033193 3 6 0.002502908 0.000901830 -0.000040802 4 6 0.002502908 0.000901830 0.000040802 5 6 0.000077662 0.000561642 -0.000033193 6 6 -0.003292832 0.000353261 -0.000004993 7 1 -0.000506273 -0.000002815 0.000009052 8 1 0.000019346 0.000047968 0.000002912 9 1 0.000019346 0.000047968 -0.000002912 10 1 -0.000506273 -0.000002815 -0.000009052 11 6 0.002652388 0.001350340 0.001004593 12 1 0.000237357 0.000238380 0.000371478 13 1 0.000431517 0.000240443 -0.000061559 14 6 0.002652388 0.001350340 -0.001004593 15 1 0.000431517 0.000240443 0.000061559 16 1 0.000237357 0.000238380 -0.000371478 17 16 -0.000554000 -0.002921045 0.000000000 18 8 0.000476405 -0.002422916 0.000000000 19 8 -0.004166552 -0.002038139 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004166552 RMS 0.001287198 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 = 0.000000049 at pt 35 Maximum DWI gradient std dev = 0.005932550 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 = 6.59194 # 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 -0.971267 2.797513 -0.697626 2 6 0 -0.890888 1.593488 -1.415128 3 6 0 -0.741709 0.403293 -0.713134 4 6 0 -0.741709 0.403293 0.713134 5 6 0 -0.890888 1.593488 1.415128 6 6 0 -0.971267 2.797513 0.697626 7 1 0 -1.018099 3.740885 -1.240822 8 1 0 -0.894975 1.600863 -2.503075 9 1 0 -0.894975 1.600863 2.503075 10 1 0 -1.018099 3.740885 1.240822 11 6 0 -0.293217 -0.898147 1.298681 12 1 0 -1.122542 -1.610451 1.458575 13 1 0 0.173128 -0.790927 2.292655 14 6 0 -0.293217 -0.898147 -1.298681 15 1 0 0.173128 -0.790927 -2.292655 16 1 0 -1.122542 -1.610451 -1.458575 17 16 0 0.834437 -1.412678 0.000000 18 8 0 1.997338 -0.553727 0.000000 19 8 0 1.042442 -2.839103 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403903 0.000000 3 C 2.405249 1.389825 0.000000 4 C 2.788410 2.443014 1.426269 0.000000 5 C 2.433077 2.830255 2.443014 1.389825 0.000000 6 C 1.395252 2.433077 2.788410 2.405249 1.403903 7 H 1.089590 2.158212 3.390334 3.877352 3.417831 8 H 2.167357 1.087980 2.159062 3.435355 3.918211 9 H 3.417935 3.918211 3.435355 2.159062 1.087980 10 H 2.156323 3.417831 3.877352 3.390334 2.158212 11 C 4.254750 3.732320 2.437682 1.495914 2.564960 12 H 4.909403 4.310111 2.986054 2.180799 3.212597 13 H 4.809191 4.534889 3.361228 2.181278 2.754564 14 C 3.805118 2.564960 1.495914 2.437682 3.732320 15 H 4.090313 2.754564 2.181278 3.361228 4.534889 16 H 4.475721 3.212597 2.180799 2.986054 4.310111 17 S 4.633892 3.743844 2.508097 2.508097 3.743844 18 O 4.531017 3.867166 2.987780 2.987780 3.867166 19 O 6.026038 5.038672 3.768937 3.768937 5.038672 6 7 8 9 10 6 C 0.000000 7 H 2.156323 0.000000 8 H 3.417935 2.487597 0.000000 9 H 2.167357 4.314119 5.006150 0.000000 10 H 1.089590 2.481645 4.314119 2.487597 0.000000 11 C 3.805118 5.338086 4.589173 2.838614 4.695682 12 H 4.475721 5.994536 5.104801 3.384569 5.356783 13 H 4.090313 5.868714 5.464478 2.627885 4.802364 14 C 4.254750 4.695682 2.838614 4.589173 5.338086 15 H 4.809191 4.802364 2.627885 5.464478 5.868714 16 H 4.909403 5.356783 3.384569 5.104801 5.994536 17 S 4.633892 5.615225 4.282251 4.282251 5.615225 18 O 4.531017 5.392236 4.390116 4.390116 5.392236 19 O 6.026038 7.005834 5.452729 5.452729 7.005834 11 12 13 14 15 11 C 0.000000 12 H 1.104864 0.000000 13 H 1.103158 1.745299 0.000000 14 C 2.597362 2.966078 3.623074 0.000000 15 H 3.623074 4.052419 4.585310 1.103158 0.000000 16 H 2.966078 2.917149 4.052419 1.104864 1.745299 17 S 1.795249 2.448739 2.465800 1.795249 2.465800 18 O 2.655530 3.602466 2.939434 2.655530 2.939434 19 O 2.690328 2.885165 3.194839 2.690328 3.194839 16 17 18 19 16 H 0.000000 17 S 2.448739 0.000000 18 O 3.602466 1.445730 0.000000 19 O 2.885165 1.441511 2.476847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.4060423 0.7473356 0.6717992 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 344.8855740163 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000135 0.000508 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000141 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856248476136E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-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=1.43D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.16D-03 Max=4.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.73D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=8.34D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 21 RMS=1.93D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.00D-09 Max=4.61D-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 -0.003178928 0.000398693 0.000000707 2 6 -0.000007647 0.000622160 0.000045798 3 6 0.002190067 0.000932041 -0.000029740 4 6 0.002190067 0.000932041 0.000029740 5 6 -0.000007647 0.000622160 -0.000045798 6 6 -0.003178928 0.000398693 -0.000000707 7 1 -0.000481496 -0.000002020 0.000008591 8 1 0.000016679 0.000053809 0.000004035 9 1 0.000016679 0.000053809 -0.000004035 10 1 -0.000481496 -0.000002020 -0.000008591 11 6 0.002329910 0.001276966 0.000748810 12 1 0.000203210 0.000212150 0.000292322 13 1 0.000362231 0.000204909 -0.000053517 14 6 0.002329910 0.001276966 -0.000748810 15 1 0.000362231 0.000204909 0.000053517 16 1 0.000203210 0.000212150 -0.000292322 17 16 -0.000091437 -0.002644566 0.000000000 18 8 0.001124437 -0.002880405 0.000000000 19 8 -0.003901051 -0.001872444 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901051 RMS 0.001216354 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 = 0.005223273 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 = 6.83600 # 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 -0.984202 2.799267 -0.697559 2 6 0 -0.891091 1.596069 -1.415037 3 6 0 -0.733136 0.407108 -0.713177 4 6 0 -0.733136 0.407108 0.713177 5 6 0 -0.891091 1.596069 1.415037 6 6 0 -0.984202 2.799267 0.697559 7 1 0 -1.041329 3.742021 -1.240834 8 1 0 -0.894294 1.603555 -2.503002 9 1 0 -0.894294 1.603555 2.503002 10 1 0 -1.041329 3.742021 1.240834 11 6 0 -0.284045 -0.892911 1.301298 12 1 0 -1.114390 -1.601493 1.471713 13 1 0 0.190191 -0.781265 2.291362 14 6 0 -0.284045 -0.892911 -1.301298 15 1 0 0.190191 -0.781265 -2.291362 16 1 0 -1.114390 -1.601493 -1.471713 17 16 0 0.834571 -1.416565 0.000000 18 8 0 2.001616 -0.563215 0.000000 19 8 0 1.030650 -2.844762 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403969 0.000000 3 C 2.405350 1.389672 0.000000 4 C 2.788483 2.442923 1.426354 0.000000 5 C 2.432985 2.830074 2.442923 1.389672 0.000000 6 C 1.395118 2.432985 2.788483 2.405350 1.403969 7 H 1.089585 2.158246 3.390435 3.877472 3.417796 8 H 2.167356 1.087995 2.158919 3.435297 3.918047 9 H 3.417806 3.918047 3.435297 2.158919 1.087995 10 H 2.156250 3.417796 3.877472 3.390435 2.158246 11 C 4.256505 3.733899 2.439230 1.495867 2.564462 12 H 4.908093 4.313652 2.992253 2.180644 3.205851 13 H 4.809684 4.534124 3.360360 2.180695 2.754784 14 C 3.806167 2.564462 1.495867 2.439230 3.733899 15 H 4.091408 2.754784 2.180695 3.360360 4.534124 16 H 4.470230 3.205851 2.180644 2.992253 4.313652 17 S 4.644110 3.749160 2.508407 2.508407 3.749160 18 O 4.550603 3.877188 2.988146 2.988146 3.877188 19 O 6.033347 5.041468 3.767521 3.767521 5.041468 6 7 8 9 10 6 C 0.000000 7 H 2.156250 0.000000 8 H 3.417806 2.487513 0.000000 9 H 2.167356 4.314042 5.006003 0.000000 10 H 1.089585 2.481668 4.314042 2.487513 0.000000 11 C 3.806167 5.340272 4.591018 2.837048 4.696779 12 H 4.470230 5.993028 5.110688 3.374067 5.348998 13 H 4.091408 5.869682 5.463460 2.628358 4.804203 14 C 4.256505 4.696779 2.837048 4.591018 5.340272 15 H 4.809684 4.804203 2.628358 5.463460 5.869682 16 H 4.908093 5.348998 3.374067 5.110688 5.993028 17 S 4.644110 5.627581 4.286620 4.286620 5.627581 18 O 4.550603 5.416109 4.398432 4.398432 5.416109 19 O 6.033347 7.015587 5.455085 5.455085 7.015587 11 12 13 14 15 11 C 0.000000 12 H 1.104808 0.000000 13 H 1.103445 1.745431 0.000000 14 C 2.602596 2.980126 3.625544 0.000000 15 H 3.625544 4.066379 4.582724 1.103445 0.000000 16 H 2.980126 2.943426 4.066379 1.104808 1.745431 17 S 1.794126 2.449201 2.463569 1.794126 2.463569 18 O 2.650721 3.599091 2.929018 2.650721 2.929018 19 O 2.689148 2.883202 3.196049 2.689148 3.196049 16 17 18 19 16 H 0.000000 17 S 2.449201 0.000000 18 O 3.599091 1.445753 0.000000 19 O 2.883202 1.441594 2.479563 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.4123817 0.7457823 0.6696601 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 344.8174913067 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000074 0.000493 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000139 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862593314235E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-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=1.43D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.16D-03 Max=4.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.84D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=8.15D-08 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 21 RMS=1.90D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.98D-09 Max=4.56D-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 -0.003059930 0.000415420 -0.000002385 2 6 -0.000088048 0.000653153 0.000051135 3 6 0.001951795 0.000946356 -0.000021084 4 6 0.001951795 0.000946356 0.000021084 5 6 -0.000088048 0.000653153 -0.000051135 6 6 -0.003059930 0.000415420 0.000002385 7 1 -0.000457371 -0.000002071 0.000008091 8 1 0.000010253 0.000056703 0.000004543 9 1 0.000010253 0.000056703 -0.000004543 10 1 -0.000457371 -0.000002071 -0.000008091 11 6 0.002093744 0.001221505 0.000564760 12 1 0.000177787 0.000191346 0.000235198 13 1 0.000311934 0.000179511 -0.000046532 14 6 0.002093744 0.001221505 -0.000564760 15 1 0.000311934 0.000179511 0.000046532 16 1 0.000177787 0.000191346 -0.000235198 17 16 0.000235620 -0.002400248 0.000000000 18 8 0.001583792 -0.003206771 0.000000000 19 8 -0.003699738 -0.001716827 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003699738 RMS 0.001169239 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 = 0.000000022 at pt 35 Maximum DWI gradient std dev = 0.004582964 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 = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 7.08014 # 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 -0.997227 2.801131 -0.697503 2 6 0 -0.891629 1.598858 -1.414926 3 6 0 -0.725067 0.411129 -0.713193 4 6 0 -0.725067 0.411129 0.713193 5 6 0 -0.891629 1.598858 1.414926 6 6 0 -0.997227 2.801131 0.697503 7 1 0 -1.064446 3.743163 -1.240860 8 1 0 -0.893953 1.606465 -2.502907 9 1 0 -0.893953 1.606465 2.502907 10 1 0 -1.064446 3.743163 1.240860 11 6 0 -0.275330 -0.887652 1.303392 12 1 0 -1.106664 -1.592805 1.482949 13 1 0 0.205718 -0.772298 2.290006 14 6 0 -0.275330 -0.887652 -1.303392 15 1 0 0.205718 -0.772298 -2.290006 16 1 0 -1.106664 -1.592805 -1.482949 17 16 0 0.835146 -1.420266 0.000000 18 8 0 2.007347 -0.574007 0.000000 19 8 0 1.018876 -2.850213 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404033 0.000000 3 C 2.405499 1.389558 0.000000 4 C 2.788592 2.442813 1.426387 0.000000 5 C 2.432893 2.829852 2.442813 1.389558 0.000000 6 C 1.395005 2.432893 2.788592 2.405499 1.404033 7 H 1.089578 2.158288 3.390584 3.877622 3.417764 8 H 2.167343 1.088010 2.158801 3.435207 3.917841 9 H 3.417677 3.917841 3.435207 2.158801 1.088010 10 H 2.156199 3.417764 3.877622 3.390584 2.158288 11 C 4.258149 3.735212 2.440433 1.495804 2.564176 12 H 4.906427 4.316322 2.997401 2.180342 3.199622 13 H 4.810580 4.533550 3.359474 2.180183 2.755416 14 C 3.807277 2.564176 1.495804 2.440433 3.735212 15 H 4.092986 2.755416 2.180183 3.359474 4.533550 16 H 4.464928 3.199622 2.180342 2.997401 4.316322 17 S 4.654491 3.754847 2.509366 2.509366 3.754847 18 O 4.572256 3.889399 2.990857 2.990857 3.889399 19 O 6.040602 5.044431 3.766475 3.766475 5.044431 6 7 8 9 10 6 C 0.000000 7 H 2.156199 0.000000 8 H 3.417677 2.487430 0.000000 9 H 2.167343 4.313971 5.005814 0.000000 10 H 1.089578 2.481721 4.313971 2.487430 0.000000 11 C 3.807277 5.342319 4.592518 2.835869 4.697985 12 H 4.464928 5.991117 5.115430 3.364652 5.341624 13 H 4.092986 5.871092 5.462582 2.629280 4.806601 14 C 4.258149 4.697985 2.835869 4.592518 5.342319 15 H 4.810580 4.806601 2.629280 5.462582 5.871092 16 H 4.906427 5.341624 3.364652 5.115430 5.991117 17 S 4.654491 5.639963 4.291319 4.291319 5.639963 18 O 4.572256 5.441838 4.408689 4.408689 5.441838 19 O 6.040602 7.025139 5.457603 5.457603 7.025139 11 12 13 14 15 11 C 0.000000 12 H 1.104807 0.000000 13 H 1.103686 1.745542 0.000000 14 C 2.606783 2.991998 3.627288 0.000000 15 H 3.627288 4.078084 4.580013 1.103686 0.000000 16 H 2.991998 2.965898 4.078084 1.104807 1.745542 17 S 1.793227 2.449394 2.461741 1.793227 2.461741 18 O 2.647228 3.596408 2.920499 2.647228 2.920499 19 O 2.688019 2.880648 3.197356 2.688019 3.197356 16 17 18 19 16 H 0.000000 17 S 2.449394 0.000000 18 O 3.596408 1.445756 0.000000 19 O 2.880648 1.441703 2.481570 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.4182340 0.7439937 0.6674602 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 344.7329154305 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000027 0.000477 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000136 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868656242467E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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=1.43D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.16D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.85D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=7.96D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 21 RMS=1.87D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.97D-09 Max=4.51D-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 -0.002941206 0.000413093 -0.000004628 2 6 -0.000158097 0.000663073 0.000052789 3 6 0.001768092 0.000947691 -0.000014368 4 6 0.001768092 0.000947691 0.000014368 5 6 -0.000158097 0.000663073 -0.000052789 6 6 -0.002941206 0.000413093 0.000004628 7 1 -0.000434550 -0.000002686 0.000007555 8 1 0.000002656 0.000057506 0.000004687 9 1 0.000002656 0.000057506 -0.000004687 10 1 -0.000434550 -0.000002686 -0.000007555 11 6 0.001923962 0.001179318 0.000436263 12 1 0.000160090 0.000175371 0.000195137 13 1 0.000276122 0.000161923 -0.000041411 14 6 0.001923962 0.001179318 -0.000436263 15 1 0.000276122 0.000161923 0.000041411 16 1 0.000160090 0.000175371 -0.000195137 17 16 0.000462619 -0.002191454 0.000000000 18 8 0.001891293 -0.003422990 0.000000000 19 8 -0.003548050 -0.001576133 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003548050 RMS 0.001134445 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 = 0.000000015 at pt 47 Maximum DWI gradient std dev = 0.004117015 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 7.32436 # 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 -1.010212 2.803023 -0.697457 2 6 0 -0.892475 1.601766 -1.414804 3 6 0 -0.717427 0.415282 -0.713188 4 6 0 -0.717427 0.415282 0.713188 5 6 0 -0.892475 1.601766 1.414804 6 6 0 -1.010212 2.803023 0.697457 7 1 0 -1.087257 3.744247 -1.240896 8 1 0 -0.894003 1.609489 -2.502799 9 1 0 -0.894003 1.609489 2.502799 10 1 0 -1.087257 3.744247 1.240896 11 6 0 -0.266947 -0.882372 1.305099 12 1 0 -1.099214 -1.584361 1.492787 13 1 0 0.220115 -0.763812 2.288608 14 6 0 -0.266947 -0.882372 -1.305099 15 1 0 0.220115 -0.763812 -2.288608 16 1 0 -1.099214 -1.584361 -1.492787 17 16 0 0.836051 -1.423783 0.000000 18 8 0 2.014143 -0.585770 0.000000 19 8 0 1.007110 -2.855427 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404090 0.000000 3 C 2.405676 1.389478 0.000000 4 C 2.788718 2.442691 1.426377 0.000000 5 C 2.432802 2.829609 2.442691 1.389478 0.000000 6 C 1.394913 2.432802 2.788718 2.405676 1.404090 7 H 1.089571 2.158335 3.390760 3.877786 3.417735 8 H 2.167323 1.088024 2.158707 3.435096 3.917612 9 H 3.417553 3.917612 3.435096 2.158707 1.088024 10 H 2.156165 3.417735 3.877786 3.390760 2.158335 11 C 4.259673 3.736322 2.441378 1.495727 2.564033 12 H 4.904511 4.318360 3.001777 2.179933 3.193780 13 H 4.811715 4.533109 3.358576 2.179724 2.756329 14 C 3.808387 2.564033 1.495727 2.441378 3.736322 15 H 4.094848 2.756329 2.179724 3.358576 4.533109 16 H 4.459777 3.193780 2.179933 3.001777 4.318360 17 S 4.664871 3.760773 2.510795 2.510795 3.760773 18 O 4.595333 3.903257 2.995367 2.995367 3.903257 19 O 6.047652 5.047441 3.765662 3.765662 5.047441 6 7 8 9 10 6 C 0.000000 7 H 2.156165 0.000000 8 H 3.417553 2.487356 0.000000 9 H 2.167323 4.313907 5.005599 0.000000 10 H 1.089571 2.481792 4.313907 2.487356 0.000000 11 C 3.808387 5.344213 4.593764 2.834971 4.699217 12 H 4.459777 5.988926 5.119326 3.356027 5.334572 13 H 4.094848 5.872752 5.461813 2.630532 4.809316 14 C 4.259673 4.699217 2.834971 4.593764 5.344213 15 H 4.811715 4.809316 2.630532 5.461813 5.872752 16 H 4.904511 5.334572 3.356027 5.119326 5.988926 17 S 4.664871 5.652209 4.296258 4.296258 5.652209 18 O 4.595333 5.468780 4.420462 4.420462 5.468780 19 O 6.047652 7.034337 5.460194 5.460194 7.034337 11 12 13 14 15 11 C 0.000000 12 H 1.104846 0.000000 13 H 1.103891 1.745641 0.000000 14 C 2.610199 3.002270 3.628501 0.000000 15 H 3.628501 4.088139 4.577216 1.103891 0.000000 16 H 3.002270 2.985574 4.088139 1.104846 1.745641 17 S 1.792488 2.449377 2.460216 1.792488 2.460216 18 O 2.644736 3.594244 2.913411 2.644736 2.913411 19 O 2.686904 2.877607 3.198741 2.686904 3.198741 16 17 18 19 16 H 0.000000 17 S 2.449377 0.000000 18 O 3.594244 1.445741 0.000000 19 O 2.877607 1.441828 2.483035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.4236507 0.7420534 0.6652396 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 344.6370680836 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000005 0.000462 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000133 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874501585633E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-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=1.43D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.13D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.85D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=7.77D-08 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 21 RMS=1.85D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.46D-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 -0.002825917 0.000398563 -0.000006263 2 6 -0.000215868 0.000658663 0.000052800 3 6 0.001623601 0.000939366 -0.000009261 4 6 0.001623601 0.000939366 0.000009261 5 6 -0.000215868 0.000658663 -0.000052800 6 6 -0.002825917 0.000398563 0.000006263 7 1 -0.000413306 -0.000003773 0.000007031 8 1 -0.000004689 0.000056924 0.000004657 9 1 -0.000004689 0.000056924 -0.000004657 10 1 -0.000413306 -0.000003773 -0.000007031 11 6 0.001802331 0.001146307 0.000348288 12 1 0.000148376 0.000163162 0.000167569 13 1 0.000250873 0.000149977 -0.000038035 14 6 0.001802331 0.001146307 -0.000348288 15 1 0.000250873 0.000149977 0.000038035 16 1 0.000148376 0.000163162 -0.000167569 17 16 0.000616454 -0.002014758 0.000000000 18 8 0.002084281 -0.003553845 0.000000000 19 8 -0.003431538 -0.001449774 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003553845 RMS 0.001105223 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 = 0.003815567 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 = 7.56861 # 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 -1.023095 2.804887 -0.697419 2 6 0 -0.893587 1.604730 -1.414676 3 6 0 -0.710140 0.419515 -0.713166 4 6 0 -0.710140 0.419515 0.713166 5 6 0 -0.893587 1.604730 1.414676 6 6 0 -1.023095 2.804887 0.697419 7 1 0 -1.109687 3.745228 -1.240937 8 1 0 -0.894440 1.612559 -2.502684 9 1 0 -0.894440 1.612559 2.502684 10 1 0 -1.109687 3.745228 1.240937 11 6 0 -0.258781 -0.877065 1.306536 12 1 0 -1.091901 -1.576117 1.501658 13 1 0 0.233742 -0.755622 2.287171 14 6 0 -0.258781 -0.877065 -1.306536 15 1 0 0.233742 -0.755622 -2.287171 16 1 0 -1.091901 -1.576117 -1.501658 17 16 0 0.837197 -1.427131 0.000000 18 8 0 2.021694 -0.598245 0.000000 19 8 0 0.995323 -2.860399 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404139 0.000000 3 C 2.405866 1.389426 0.000000 4 C 2.788851 2.442560 1.426332 0.000000 5 C 2.432714 2.829352 2.442560 1.389426 0.000000 6 C 1.394839 2.432714 2.788851 2.405866 1.404139 7 H 1.089564 2.158383 3.390951 3.877953 3.417706 8 H 2.167298 1.088037 2.158633 3.434969 3.917368 9 H 3.417435 3.917368 3.434969 2.158633 1.088037 10 H 2.156146 3.417706 3.877953 3.390951 2.158383 11 C 4.261078 3.737282 2.442138 1.495638 2.563977 12 H 4.902435 4.319967 3.005617 2.179451 3.188210 13 H 4.812966 4.532748 3.357660 2.179300 2.757422 14 C 3.809458 2.563977 1.495638 2.442138 3.737282 15 H 4.096849 2.757422 2.179300 3.357660 4.532748 16 H 4.454742 3.188210 2.179451 3.005617 4.319967 17 S 4.675153 3.766842 2.512560 2.512560 3.766842 18 O 4.619355 3.918325 3.001226 3.001226 3.918325 19 O 6.054409 5.050413 3.764976 3.764976 5.050413 6 7 8 9 10 6 C 0.000000 7 H 2.156146 0.000000 8 H 3.417435 2.487291 0.000000 9 H 2.167298 4.313851 5.005369 0.000000 10 H 1.089564 2.481874 4.313851 2.487291 0.000000 11 C 3.809458 5.345956 4.594828 2.834265 4.700419 12 H 4.454742 5.986556 5.122636 3.347939 5.327758 13 H 4.096849 5.874520 5.461116 2.632018 4.812177 14 C 4.261078 4.700419 2.834265 4.594828 5.345956 15 H 4.812966 4.812177 2.632018 5.461116 5.874520 16 H 4.902435 5.327758 3.347939 5.122636 5.986556 17 S 4.675153 5.664236 4.301361 4.301361 5.664236 18 O 4.619355 5.496474 4.433387 4.433387 5.496474 19 O 6.054409 7.043103 5.462782 5.462782 7.043103 11 12 13 14 15 11 C 0.000000 12 H 1.104914 0.000000 13 H 1.104071 1.745730 0.000000 14 C 2.613072 3.011431 3.629333 0.000000 15 H 3.629333 4.097044 4.574342 1.104071 0.000000 16 H 3.011431 3.003316 4.097044 1.104914 1.745730 17 S 1.791864 2.449203 2.458909 1.791864 2.458909 18 O 2.642980 3.592448 2.907351 2.642980 2.907351 19 O 2.685782 2.874172 3.200194 2.685782 3.200194 16 17 18 19 16 H 0.000000 17 S 2.449203 0.000000 18 O 3.592448 1.445712 0.000000 19 O 2.874172 1.441965 2.484105 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.4286923 0.7400229 0.6630238 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 344.5338977088 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000024 0.000450 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000131 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880164134016E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-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=1.43D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.84D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=7.59D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 19 RMS=1.81D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.94D-09 Max=4.41D-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 -0.002715572 0.000376438 -0.000007486 2 6 -0.000261566 0.000644913 0.000052163 3 6 0.001507244 0.000924287 -0.000005422 4 6 0.001507244 0.000924287 0.000005422 5 6 -0.000261566 0.000644913 -0.000052163 6 6 -0.002715572 0.000376438 0.000007486 7 1 -0.000393677 -0.000005261 0.000006555 8 1 -0.000011131 0.000055473 0.000004559 9 1 -0.000011131 0.000055473 -0.000004559 10 1 -0.000393677 -0.000005261 -0.000006555 11 6 0.001714224 0.001119307 0.000288771 12 1 0.000140907 0.000153701 0.000148812 13 1 0.000233077 0.000141918 -0.000035996 14 6 0.001714224 0.001119307 -0.000288771 15 1 0.000233077 0.000141918 0.000035996 16 1 0.000140907 0.000153701 -0.000148812 17 16 0.000717351 -0.001864465 0.000000000 18 8 0.002194077 -0.003621695 0.000000000 19 8 -0.003338440 -0.001335391 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003621695 RMS 0.001078151 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 = 0.003632676 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.81290 # 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 -1.035848 2.806687 -0.697389 2 6 0 -0.894925 1.607707 -1.414544 3 6 0 -0.703140 0.423790 -0.713130 4 6 0 -0.703140 0.423790 0.713130 5 6 0 -0.894925 1.607707 1.414544 6 6 0 -1.035848 2.806687 0.697389 7 1 0 -1.131720 3.746077 -1.240981 8 1 0 -0.895225 1.615627 -2.502564 9 1 0 -0.895225 1.615627 2.502564 10 1 0 -1.131720 3.746077 1.240981 11 6 0 -0.250739 -0.871722 1.307788 12 1 0 -1.084613 -1.568027 1.509896 13 1 0 0.246881 -0.747583 2.285691 14 6 0 -0.250739 -0.871722 -1.307788 15 1 0 0.246881 -0.747583 -2.285691 16 1 0 -1.084613 -1.568027 -1.509896 17 16 0 0.838516 -1.430329 0.000000 18 8 0 2.029765 -0.611244 0.000000 19 8 0 0.983489 -2.865133 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404181 0.000000 3 C 2.406063 1.389396 0.000000 4 C 2.788988 2.442424 1.426259 0.000000 5 C 2.432627 2.829088 2.442424 1.389396 0.000000 6 C 1.394779 2.432627 2.788988 2.406063 1.404181 7 H 1.089558 2.158430 3.391150 3.878120 3.417676 8 H 2.167269 1.088049 2.158575 3.434830 3.917116 9 H 3.417324 3.917116 3.434830 2.158575 1.088049 10 H 2.156136 3.417676 3.878120 3.391150 2.158430 11 C 4.262373 3.738133 2.442770 1.495539 2.563970 12 H 4.900267 4.321298 3.009103 2.178921 3.182823 13 H 4.814249 4.532422 3.356721 2.178899 2.758624 14 C 3.810469 2.563970 1.495539 2.442770 3.738133 15 H 4.098894 2.758624 2.178899 3.356721 4.532422 16 H 4.449794 3.182823 2.178921 3.009103 4.321298 17 S 4.685286 3.772985 2.514561 2.514561 3.772985 18 O 4.643984 3.934270 3.008091 3.008091 3.934270 19 O 6.060826 5.053283 3.764344 3.764344 5.053283 6 7 8 9 10 6 C 0.000000 7 H 2.156136 0.000000 8 H 3.417324 2.487235 0.000000 9 H 2.167269 4.313801 5.005128 0.000000 10 H 1.089558 2.481962 4.313801 2.487235 0.000000 11 C 3.810469 5.347562 4.595764 2.833683 4.701559 12 H 4.449794 5.984083 5.125559 3.340196 5.321112 13 H 4.098894 5.876302 5.460453 2.633667 4.815074 14 C 4.262373 4.701559 2.833683 4.595764 5.347562 15 H 4.814249 4.815074 2.633667 5.460453 5.876302 16 H 4.900267 5.321112 3.340196 5.125559 5.984083 17 S 4.685286 5.676006 4.306569 4.306569 5.676006 18 O 4.643984 5.524605 4.447172 4.447172 5.524605 19 O 6.060826 7.051400 5.465309 5.465309 7.051400 11 12 13 14 15 11 C 0.000000 12 H 1.105004 0.000000 13 H 1.104233 1.745813 0.000000 14 C 2.615576 3.019856 3.629893 0.000000 15 H 3.629893 4.105178 4.571381 1.104233 0.000000 16 H 3.019856 3.019792 4.105178 1.105004 1.745813 17 S 1.791320 2.448913 2.457754 1.791320 2.457754 18 O 2.641752 3.590901 2.902006 2.641752 2.902006 19 O 2.684644 2.870421 3.201717 2.684644 3.201717 16 17 18 19 16 H 0.000000 17 S 2.448913 0.000000 18 O 3.590901 1.445674 0.000000 19 O 2.870421 1.442109 2.484896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.4334149 0.7379453 0.6608287 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 344.4262511044 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000034 0.000441 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000129 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885662581359E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-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=1.43D-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=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=9.01D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.82D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.57D-06 Max=2.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=7.41D-08 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 17 RMS=1.78D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.92D-09 Max=4.36D-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 -0.002610667 0.000349805 -0.000008420 2 6 -0.000296429 0.000625305 0.000051302 3 6 0.001411256 0.000904739 -0.000002586 4 6 0.001411256 0.000904739 0.000002586 5 6 -0.000296429 0.000625305 -0.000051302 6 6 -0.002610667 0.000349805 0.000008420 7 1 -0.000375582 -0.000007060 0.000006141 8 1 -0.000016455 0.000053502 0.000004444 9 1 -0.000016455 0.000053502 -0.000004444 10 1 -0.000375582 -0.000007060 -0.000006141 11 6 0.001648753 0.001096031 0.000248752 12 1 0.000136290 0.000146190 0.000136100 13 1 0.000220401 0.000136436 -0.000034901 14 6 0.001648753 0.001096031 -0.000248752 15 1 0.000220401 0.000136436 0.000034901 16 1 0.000136290 0.000146190 -0.000136100 17 16 0.000780228 -0.001735042 0.000000000 18 8 0.002244759 -0.003644310 0.000000000 19 8 -0.003260121 -0.001230542 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003644310 RMS 0.001051704 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 = 0.003531175 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 = 8.05719 # 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 -1.048467 2.808399 -0.697366 2 6 0 -0.896448 1.610670 -1.414409 3 6 0 -0.696370 0.428086 -0.713083 4 6 0 -0.696370 0.428086 0.713083 5 6 0 -0.896448 1.610670 1.414409 6 6 0 -1.048467 2.808399 0.697366 7 1 0 -1.153374 3.746775 -1.241027 8 1 0 -0.896313 1.618664 -2.502440 9 1 0 -0.896313 1.618664 2.502440 10 1 0 -1.153374 3.746775 1.241027 11 6 0 -0.242752 -0.866337 1.308918 12 1 0 -1.077267 -1.560052 1.517745 13 1 0 0.259743 -0.739592 2.284160 14 6 0 -0.242752 -0.866337 -1.308918 15 1 0 0.259743 -0.739592 -2.284160 16 1 0 -1.077267 -1.560052 -1.517745 17 16 0 0.839958 -1.433397 0.000000 18 8 0 2.038184 -0.624632 0.000000 19 8 0 0.971584 -2.869636 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404214 0.000000 3 C 2.406264 1.389386 0.000000 4 C 2.789126 2.442285 1.426165 0.000000 5 C 2.432541 2.828818 2.442285 1.389386 0.000000 6 C 1.394731 2.432541 2.789126 2.406264 1.404214 7 H 1.089552 2.158476 3.391353 3.878285 3.417645 8 H 2.167237 1.088061 2.158530 3.434682 3.916857 9 H 3.417218 3.916857 3.434682 2.158530 1.088061 10 H 2.156136 3.417645 3.878285 3.391353 2.158476 11 C 4.263571 3.738902 2.443315 1.495433 2.563983 12 H 4.898052 4.322465 3.012369 2.178361 3.177554 13 H 4.815512 4.532099 3.355755 2.178511 2.759887 14 C 3.811411 2.563983 1.495433 2.443315 3.738902 15 H 4.100923 2.759887 2.178511 3.355755 4.532099 16 H 4.444909 3.177554 2.178361 3.012369 4.322465 17 S 4.695242 3.779154 2.516726 2.516726 3.779154 18 O 4.668986 3.950847 3.015707 3.015707 3.950847 19 O 6.066878 5.056010 3.763712 3.763712 5.056010 6 7 8 9 10 6 C 0.000000 7 H 2.156136 0.000000 8 H 3.417218 2.487188 0.000000 9 H 2.167237 4.313756 5.004880 0.000000 10 H 1.089552 2.482054 4.313756 2.487188 0.000000 11 C 3.811411 5.349043 4.596609 2.833172 4.702621 12 H 4.444909 5.981558 5.128242 3.332657 5.314582 13 H 4.100923 5.878039 5.459797 2.635428 4.817938 14 C 4.263571 4.702621 2.833172 4.596609 5.349043 15 H 4.815512 4.817938 2.635428 5.459797 5.878039 16 H 4.898052 5.314582 3.332657 5.128242 5.981558 17 S 4.695242 5.687504 4.311835 4.311835 5.687504 18 O 4.668986 5.552962 4.461597 4.461597 5.552962 19 O 6.066878 7.059214 5.467731 5.467731 7.059214 11 12 13 14 15 11 C 0.000000 12 H 1.105108 0.000000 13 H 1.104384 1.745893 0.000000 14 C 2.617836 3.027818 3.630258 0.000000 15 H 3.630258 4.112814 4.568320 1.104384 0.000000 16 H 3.027818 3.035491 4.112814 1.105108 1.745893 17 S 1.790834 2.448539 2.456706 1.790834 2.456706 18 O 2.640901 3.589512 2.897146 2.640901 2.897146 19 O 2.683484 2.866418 3.203310 2.683484 3.203310 16 17 18 19 16 H 0.000000 17 S 2.448539 0.000000 18 O 3.589512 1.445630 0.000000 19 O 2.866418 1.442258 2.485494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.4378656 0.7358501 0.6586639 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 344.3161353639 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000037 0.000433 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000128 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891007318847E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-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=1.43D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.14D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.79D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=7.35D-08 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 15 RMS=1.75D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=4.31D-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 -0.002511161 0.000320720 -0.000009158 2 6 -0.000322042 0.000602227 0.000050382 3 6 0.001330232 0.000882402 -0.000000501 4 6 0.001330232 0.000882402 0.000000501 5 6 -0.000322042 0.000602227 -0.000050382 6 6 -0.002511161 0.000320720 0.000009158 7 1 -0.000358871 -0.000009080 0.000005793 8 1 -0.000020670 0.000051249 0.000004332 9 1 -0.000020670 0.000051249 -0.000004332 10 1 -0.000358871 -0.000009080 -0.000005793 11 6 0.001598164 0.001074870 0.000221839 12 1 0.000133508 0.000140061 0.000127450 13 1 0.000211156 0.000132598 -0.000034450 14 6 0.001598164 0.001074870 -0.000221839 15 1 0.000211156 0.000132598 0.000034450 16 1 0.000133508 0.000140061 -0.000127450 17 16 0.000815975 -0.001621833 0.000000000 18 8 0.002253991 -0.003634975 0.000000000 19 8 -0.003190597 -0.001133290 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003634975 RMS 0.001025305 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 = 0.003486506 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30150 # 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 -1.060952 2.810007 -0.697347 2 6 0 -0.898125 1.613599 -1.414271 3 6 0 -0.689788 0.432387 -0.713027 4 6 0 -0.689788 0.432387 0.713027 5 6 0 -0.898125 1.613599 1.414271 6 6 0 -1.060952 2.810007 0.697347 7 1 0 -1.174678 3.747312 -1.241074 8 1 0 -0.897656 1.621651 -2.502313 9 1 0 -0.897656 1.621651 2.502313 10 1 0 -1.174678 3.747312 1.241074 11 6 0 -0.234771 -0.860904 1.309970 12 1 0 -1.069807 -1.552159 1.525379 13 1 0 0.272476 -0.731580 2.282573 14 6 0 -0.234771 -0.860904 -1.309970 15 1 0 0.272476 -0.731580 -2.282573 16 1 0 -1.069807 -1.552159 -1.525379 17 16 0 0.841485 -1.436349 0.000000 18 8 0 2.046829 -0.638314 0.000000 19 8 0 0.959595 -2.873916 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404238 0.000000 3 C 2.406468 1.389392 0.000000 4 C 2.789264 2.442143 1.426054 0.000000 5 C 2.432455 2.828543 2.442143 1.389392 0.000000 6 C 1.394695 2.432455 2.789264 2.406468 1.404238 7 H 1.089547 2.158520 3.391560 3.878447 3.417612 8 H 2.167201 1.088072 2.158495 3.434526 3.916593 9 H 3.417117 3.916593 3.434526 2.158495 1.088072 10 H 2.156143 3.417612 3.878447 3.391560 2.158520 11 C 4.264680 3.739612 2.443801 1.495321 2.563998 12 H 4.895823 4.323545 3.015509 2.177786 3.172356 13 H 4.816720 4.531757 3.354756 2.178129 2.761181 14 C 3.812280 2.563998 1.495321 2.443801 3.739612 15 H 4.102903 2.761181 2.178129 3.354756 4.531757 16 H 4.440068 3.172356 2.177786 3.015509 4.323545 17 S 4.705009 3.785313 2.519004 2.519004 3.785313 18 O 4.694201 3.967875 3.023885 3.023885 3.967875 19 O 6.072552 5.058565 3.763045 3.763045 5.058565 6 7 8 9 10 6 C 0.000000 7 H 2.156143 0.000000 8 H 3.417117 2.487147 0.000000 9 H 2.167201 4.313714 5.004626 0.000000 10 H 1.089547 2.482148 4.313714 2.487147 0.000000 11 C 3.812280 5.350412 4.597391 2.832698 4.703597 12 H 4.440068 5.979017 5.130790 3.325222 5.308127 13 H 4.102903 5.879695 5.459124 2.637269 4.820731 14 C 4.264680 4.703597 2.832698 4.597391 5.350412 15 H 4.816720 4.820731 2.637269 5.459124 5.879695 16 H 4.895823 5.308127 3.325222 5.130790 5.979017 17 S 4.705009 5.698730 4.317122 4.317122 5.698730 18 O 4.694201 5.581405 4.476494 4.476494 5.581405 19 O 6.072552 7.066543 5.470015 5.470015 7.066543 11 12 13 14 15 11 C 0.000000 12 H 1.105223 0.000000 13 H 1.104527 1.745971 0.000000 14 C 2.619941 3.035510 3.630480 0.000000 15 H 3.630480 4.120142 4.565145 1.104527 0.000000 16 H 3.035510 3.050758 4.120142 1.105223 1.745971 17 S 1.790387 2.448108 2.455730 1.790387 2.455730 18 O 2.640316 3.588218 2.892605 2.640316 2.892605 19 O 2.682302 2.862218 3.204976 2.682302 3.204976 16 17 18 19 16 H 0.000000 17 S 2.448108 0.000000 18 O 3.588218 1.445584 0.000000 19 O 2.862218 1.442410 2.485959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.4420820 0.7337576 0.6565355 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 344.2049532199 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000036 0.000427 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000127 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896204560960E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-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=1.43D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.14D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.34D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=7.33D-08 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.72D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.88D-09 Max=4.26D-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 -0.002416736 0.000290579 -0.000009728 2 6 -0.000339995 0.000577250 0.000049457 3 6 0.001260363 0.000858476 0.000001006 4 6 0.001260363 0.000858476 -0.000001006 5 6 -0.000339995 0.000577250 -0.000049457 6 6 -0.002416736 0.000290579 0.000009728 7 1 -0.000343383 -0.000011227 0.000005504 8 1 -0.000023885 0.000048860 0.000004225 9 1 -0.000023885 0.000048860 -0.000004225 10 1 -0.000343383 -0.000011227 -0.000005504 11 6 0.001557120 0.001054769 0.000203593 12 1 0.000131854 0.000134918 0.000121464 13 1 0.000204160 0.000129755 -0.000034432 14 6 0.001557120 0.001054769 -0.000203593 15 1 0.000204160 0.000129755 0.000034432 16 1 0.000131854 0.000134918 -0.000121464 17 16 0.000832430 -0.001521194 0.000000000 18 8 0.002234454 -0.003603291 0.000000000 19 8 -0.003125879 -0.001042277 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003603291 RMS 0.000998807 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 = 0.003481744 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 = 8.54580 # 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 -1.073313 2.811502 -0.697334 2 6 0 -0.899926 1.616484 -1.414132 3 6 0 -0.683360 0.436685 -0.712964 4 6 0 -0.683360 0.436685 0.712964 5 6 0 -0.899926 1.616484 1.414132 6 6 0 -1.073313 2.811502 0.697334 7 1 0 -1.195665 3.747678 -1.241122 8 1 0 -0.899210 1.624577 -2.502184 9 1 0 -0.899210 1.624577 2.502184 10 1 0 -1.195665 3.747678 1.241122 11 6 0 -0.226762 -0.855422 1.310975 12 1 0 -1.062195 -1.544321 1.532915 13 1 0 0.285182 -0.723500 2.280921 14 6 0 -0.226762 -0.855422 -1.310975 15 1 0 0.285182 -0.723500 -2.280921 16 1 0 -1.062195 -1.544321 -1.532915 17 16 0 0.843071 -1.439198 0.000000 18 8 0 2.055609 -0.652226 0.000000 19 8 0 0.947512 -2.877976 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404255 0.000000 3 C 2.406672 1.389411 0.000000 4 C 2.789402 2.442000 1.425929 0.000000 5 C 2.432369 2.828264 2.442000 1.389411 0.000000 6 C 1.394667 2.432369 2.789402 2.406672 1.404255 7 H 1.089541 2.158561 3.391767 3.878606 3.417576 8 H 2.167162 1.088083 2.158469 3.434365 3.916325 9 H 3.417019 3.916325 3.434365 2.158469 1.088083 10 H 2.156155 3.417576 3.878606 3.391767 2.158561 11 C 4.265710 3.740277 2.444249 1.495205 2.564002 12 H 4.893600 4.324593 3.018587 2.177204 3.167195 13 H 4.817857 4.531382 3.353722 2.177749 2.762485 14 C 3.813075 2.564002 1.495205 2.444249 3.740277 15 H 4.104814 2.762485 2.177749 3.353722 4.531382 16 H 4.435258 3.167195 2.177204 3.018587 4.324593 17 S 4.714579 3.791438 2.521358 2.521358 3.791438 18 O 4.719517 3.985223 3.032490 3.032490 3.985223 19 O 6.077843 5.060925 3.762318 3.762318 5.060925 6 7 8 9 10 6 C 0.000000 7 H 2.156155 0.000000 8 H 3.417019 2.487112 0.000000 9 H 2.167162 4.313674 5.004369 0.000000 10 H 1.089541 2.482243 4.313674 2.487112 0.000000 11 C 3.813075 5.351682 4.598126 2.832236 4.704485 12 H 4.435258 5.976483 5.133274 3.317824 5.301717 13 H 4.104814 5.881252 5.458420 2.639168 4.823435 14 C 4.265710 4.704485 2.832236 4.598126 5.351682 15 H 4.817857 4.823435 2.639168 5.458420 5.881252 16 H 4.893600 5.301717 3.317824 5.133274 5.976483 17 S 4.714579 5.709686 4.322405 4.322405 5.709686 18 O 4.719517 5.609842 4.491738 4.491738 5.609842 19 O 6.077843 7.073393 5.472138 5.472138 7.073393 11 12 13 14 15 11 C 0.000000 12 H 1.105345 0.000000 13 H 1.104665 1.746048 0.000000 14 C 2.621950 3.043064 3.630593 0.000000 15 H 3.630593 4.127289 4.561842 1.104665 0.000000 16 H 3.043064 3.065830 4.127289 1.105345 1.746048 17 S 1.789970 2.447635 2.454804 1.789970 2.454804 18 O 2.639917 3.586971 2.888268 2.639917 2.888268 19 O 2.681101 2.857864 3.206719 2.681101 3.206719 16 17 18 19 16 H 0.000000 17 S 2.447635 0.000000 18 O 3.586971 1.445536 0.000000 19 O 2.857864 1.442564 2.486332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.4460936 0.7316812 0.6544469 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 344.0936803071 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000031 0.000423 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000126 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901258435324E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-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=1.43D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.73D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=7.32D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.68D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-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 -0.002326947 0.000260299 -0.000010177 2 6 -0.000351725 0.000551440 0.000048543 3 6 0.001198955 0.000833756 0.000002033 4 6 0.001198955 0.000833756 -0.000002033 5 6 -0.000351725 0.000551440 -0.000048543 6 6 -0.002326947 0.000260299 0.000010177 7 1 -0.000328968 -0.000013432 0.000005264 8 1 -0.000026250 0.000046433 0.000004130 9 1 -0.000026250 0.000046433 -0.000004130 10 1 -0.000328968 -0.000013432 -0.000005264 11 6 0.001521996 0.001035096 0.000190992 12 1 0.000130863 0.000130469 0.000117179 13 1 0.000198588 0.000127479 -0.000034699 14 6 0.001521996 0.001035096 -0.000190992 15 1 0.000198588 0.000127479 0.000034699 16 1 0.000130863 0.000130469 -0.000117179 17 16 0.000835265 -0.001430582 0.000000000 18 8 0.002195135 -0.003556052 0.000000000 19 8 -0.003063426 -0.000956444 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003556052 RMS 0.000972240 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 49 Maximum DWI gradient std dev = 0.003506365 at pt 36 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 = 8.79011 # 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 -1.085558 2.812878 -0.697324 2 6 0 -0.901826 1.619316 -1.413992 3 6 0 -0.677058 0.440972 -0.712896 4 6 0 -0.677058 0.440972 0.712896 5 6 0 -0.901826 1.619316 1.413992 6 6 0 -1.085558 2.812878 0.697324 7 1 0 -1.216368 3.747870 -1.241169 8 1 0 -0.900936 1.627436 -2.502054 9 1 0 -0.900936 1.627436 2.502054 10 1 0 -1.216368 3.747870 1.241169 11 6 0 -0.218703 -0.849888 1.311952 12 1 0 -1.054408 -1.536518 1.540432 13 1 0 0.297929 -0.715325 2.279199 14 6 0 -0.218703 -0.849888 -1.311952 15 1 0 0.297929 -0.715325 -2.279199 16 1 0 -1.054408 -1.536518 -1.540432 17 16 0 0.844695 -1.441954 0.000000 18 8 0 2.064460 -0.666319 0.000000 19 8 0 0.935332 -2.881822 0.000000 --------------------------------------------------------------------- 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 2.789539 2.441857 1.425793 0.000000 5 C 2.432283 2.827983 2.441857 1.389442 0.000000 6 C 1.394647 2.432283 2.789539 2.406875 1.404265 7 H 1.089537 2.158599 3.391976 3.878763 3.417537 8 H 2.167120 1.088093 2.158449 3.434199 3.916054 9 H 3.416925 3.916054 3.434199 2.158449 1.088093 10 H 2.156172 3.417537 3.878763 3.391976 2.158599 11 C 4.266671 3.740909 2.444672 1.495085 2.563989 12 H 4.891397 4.325643 3.021647 2.176621 3.162049 13 H 4.818915 4.530962 3.352650 2.177368 2.763792 14 C 3.813799 2.563989 1.495085 2.444672 3.740909 15 H 4.106651 2.763792 2.177368 3.352650 4.530962 16 H 4.430468 3.162049 2.176621 3.021647 4.325643 17 S 4.723953 3.797510 2.523760 2.523760 3.797510 18 O 4.744859 4.002793 3.041421 3.041421 4.002793 19 O 6.082751 5.063079 3.761514 3.761514 5.063079 6 7 8 9 10 6 C 0.000000 7 H 2.156172 0.000000 8 H 3.416925 2.487081 0.000000 9 H 2.167120 4.313636 5.004108 0.000000 10 H 1.089537 2.482338 4.313636 2.487081 0.000000 11 C 3.813799 5.352864 4.598829 2.831770 4.705288 12 H 4.430468 5.973968 5.135743 3.310419 5.295333 13 H 4.106651 5.882704 5.457673 2.641112 4.826045 14 C 4.266671 4.705288 2.831770 4.598829 5.352864 15 H 4.818915 4.826045 2.641112 5.457673 5.882704 16 H 4.891397 5.295333 3.310419 5.135743 5.973968 17 S 4.723953 5.720381 4.327662 4.327662 5.720381 18 O 4.744859 5.638209 4.507234 4.507234 5.638209 19 O 6.082751 7.079769 5.474081 5.474081 7.079769 11 12 13 14 15 11 C 0.000000 12 H 1.105471 0.000000 13 H 1.104800 1.746125 0.000000 14 C 2.623905 3.050567 3.630618 0.000000 15 H 3.630618 4.134339 4.558399 1.104800 0.000000 16 H 3.050567 3.080864 4.134339 1.105471 1.746125 17 S 1.789574 2.447134 2.453914 1.789574 2.453914 18 O 2.639650 3.585738 2.884057 2.639650 2.884057 19 O 2.679882 2.853391 3.208542 2.679882 3.208542 16 17 18 19 16 H 0.000000 17 S 2.447134 0.000000 18 O 3.585738 1.445489 0.000000 19 O 2.853391 1.442718 2.486642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.4499237 0.7296299 0.6524000 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 343.9829924108 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000024 0.000419 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000126 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906172019564E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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=1.43D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=8.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.61D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.69D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=7.30D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.64D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=4.16D-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 -0.002241334 0.000230476 -0.000010545 2 6 -0.000358482 0.000525503 0.000047636 3 6 0.001144071 0.000808763 0.000002729 4 6 0.001144071 0.000808763 -0.000002729 5 6 -0.000358482 0.000525503 -0.000047636 6 6 -0.002241334 0.000230476 0.000010545 7 1 -0.000315478 -0.000015643 0.000005065 8 1 -0.000027911 0.000044029 0.000004041 9 1 -0.000027911 0.000044029 -0.000004041 10 1 -0.000315478 -0.000015643 -0.000005065 11 6 0.001490402 0.001015436 0.000181990 12 1 0.000130221 0.000126528 0.000113951 13 1 0.000193894 0.000125489 -0.000035152 14 6 0.001490402 0.001015436 -0.000181990 15 1 0.000193894 0.000125489 0.000035152 16 1 0.000130221 0.000126528 -0.000113951 17 16 0.000828557 -0.001347985 0.000000000 18 8 0.002142341 -0.003498061 0.000000000 19 8 -0.003001667 -0.000875118 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498061 RMS 0.000945684 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 = 0.003557693 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 = 9.03442 # 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 -1.097695 2.814130 -0.697317 2 6 0 -0.903808 1.622091 -1.413850 3 6 0 -0.670862 0.445248 -0.712824 4 6 0 -0.670862 0.445248 0.712824 5 6 0 -0.903808 1.622091 1.413850 6 6 0 -1.097695 2.814130 0.697317 7 1 0 -1.236813 3.747886 -1.241216 8 1 0 -0.902802 1.630225 -2.501923 9 1 0 -0.902802 1.630225 2.501923 10 1 0 -1.236813 3.747886 1.241216 11 6 0 -0.210581 -0.844305 1.312915 12 1 0 -1.046434 -1.528736 1.547982 13 1 0 0.310762 -0.707039 2.277404 14 6 0 -0.210581 -0.844305 -1.312915 15 1 0 0.310762 -0.707039 -2.277404 16 1 0 -1.046434 -1.528736 -1.547982 17 16 0 0.846342 -1.444625 0.000000 18 8 0 2.073335 -0.680560 0.000000 19 8 0 0.923054 -2.885456 0.000000 --------------------------------------------------------------------- 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 2.789675 2.441714 1.425648 0.000000 5 C 2.432195 2.827700 2.441714 1.389482 0.000000 6 C 1.394633 2.432195 2.789675 2.407079 1.404268 7 H 1.089532 2.158634 3.392185 3.878916 3.417495 8 H 2.167076 1.088104 2.158435 3.434030 3.915781 9 H 3.416833 3.915781 3.434030 2.158435 1.088104 10 H 2.156192 3.417495 3.878916 3.392185 2.158634 11 C 4.267569 3.741513 2.445081 1.494963 2.563954 12 H 4.889220 4.326719 3.024716 2.176041 3.156904 13 H 4.819890 4.530494 3.351539 2.176984 2.765095 14 C 3.814456 2.563954 1.494963 2.445081 3.741513 15 H 4.108413 2.765095 2.176984 3.351539 4.530494 16 H 4.425691 3.156904 2.176041 3.024716 4.326719 17 S 4.733130 3.803517 2.526191 2.526191 3.803517 18 O 4.770172 4.020516 3.050603 3.050603 4.020516 19 O 6.087278 5.065015 3.760621 3.760621 5.065015 6 7 8 9 10 6 C 0.000000 7 H 2.156192 0.000000 8 H 3.416833 2.487053 0.000000 9 H 2.167076 4.313600 5.003846 0.000000 10 H 1.089532 2.482433 4.313600 2.487053 0.000000 11 C 3.814456 5.353966 4.599506 2.831290 4.706007 12 H 4.425691 5.971483 5.138228 3.302978 5.288959 13 H 4.108413 5.884049 5.456877 2.643095 4.828564 14 C 4.267569 4.706007 2.831290 4.599506 5.353966 15 H 4.819890 4.828564 2.643095 5.456877 5.884049 16 H 4.889220 5.288959 3.302978 5.138228 5.971483 17 S 4.733130 5.730822 4.332877 4.332877 5.730822 18 O 4.770172 5.666465 4.522912 4.522912 5.666465 19 O 6.087278 7.085680 5.475832 5.475832 7.085680 11 12 13 14 15 11 C 0.000000 12 H 1.105600 0.000000 13 H 1.104934 1.746202 0.000000 14 C 2.625831 3.058076 3.630569 0.000000 15 H 3.630569 4.141345 4.554807 1.104934 0.000000 16 H 3.058076 3.095964 4.141345 1.105600 1.746202 17 S 1.789194 2.446614 2.453048 1.789194 2.453048 18 O 2.639476 3.584496 2.879919 2.639476 2.879919 19 O 2.678651 2.848828 3.210447 2.678651 3.210447 16 17 18 19 16 H 0.000000 17 S 2.446614 0.000000 18 O 3.584496 1.445444 0.000000 19 O 2.848828 1.442872 2.486908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.4535904 0.7276098 0.6503960 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 343.8733569115 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000015 0.000416 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000125 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910947853621E-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=1.43D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=4.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.50D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=4.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=7.29D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.60D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.81D-09 Max=4.10D-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 -0.002159456 0.000201504 -0.000010842 2 6 -0.000361295 0.000499859 0.000046738 3 6 0.001094286 0.000783847 0.000003160 4 6 0.001094286 0.000783847 -0.000003160 5 6 -0.000361295 0.000499859 -0.000046738 6 6 -0.002159456 0.000201504 0.000010842 7 1 -0.000302784 -0.000017817 0.000004900 8 1 -0.000029001 0.000041683 0.000003958 9 1 -0.000029001 0.000041683 -0.000003958 10 1 -0.000302784 -0.000017817 -0.000004900 11 6 0.001460796 0.000995564 0.000175228 12 1 0.000129730 0.000122959 0.000111352 13 1 0.000189715 0.000123611 -0.000035721 14 6 0.001460796 0.000995564 -0.000175228 15 1 0.000189715 0.000123611 0.000035721 16 1 0.000129730 0.000122959 -0.000111352 17 16 0.000815196 -0.001271935 0.000000000 18 8 0.002080512 -0.003432666 0.000000000 19 8 -0.002939691 -0.000797821 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003432666 RMS 0.000919228 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 = 0.003629660 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 = 9.27873 # 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 -1.109733 2.815256 -0.697313 2 6 0 -0.905854 1.624805 -1.413708 3 6 0 -0.664755 0.449509 -0.712748 4 6 0 -0.664755 0.449509 0.712748 5 6 0 -0.905854 1.624805 1.413708 6 6 0 -1.109733 2.815256 0.697313 7 1 0 -1.257028 3.747723 -1.241263 8 1 0 -0.904781 1.632941 -2.501791 9 1 0 -0.904781 1.632941 2.501791 10 1 0 -1.257028 3.747723 1.241263 11 6 0 -0.202387 -0.838672 1.313872 12 1 0 -1.038265 -1.520962 1.555597 13 1 0 0.323709 -0.698636 2.275529 14 6 0 -0.202387 -0.838672 -1.313872 15 1 0 0.323709 -0.698636 -2.275529 16 1 0 -1.038265 -1.520962 -1.555597 17 16 0 0.848002 -1.447216 0.000000 18 8 0 2.082198 -0.694925 0.000000 19 8 0 0.910682 -2.888880 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404265 0.000000 3 C 2.407282 1.389531 0.000000 4 C 2.789810 2.441570 1.425496 0.000000 5 C 2.432107 2.827416 2.441570 1.389531 0.000000 6 C 1.394626 2.432107 2.789810 2.407282 1.404265 7 H 1.089528 2.158666 3.392393 3.879067 3.417451 8 H 2.167029 1.088114 2.158425 3.433859 3.915507 9 H 3.416744 3.915507 3.433859 2.158425 1.088114 10 H 2.156216 3.417451 3.879067 3.392393 2.158666 11 C 4.268411 3.742095 2.445482 1.494839 2.563894 12 H 4.887074 4.327835 3.027813 2.175467 3.151748 13 H 4.820786 4.529975 3.350387 2.176598 2.766395 14 C 3.815050 2.563894 1.494839 2.445482 3.742095 15 H 4.110104 2.766395 2.176598 3.350387 4.529975 16 H 4.420921 3.151748 2.175467 3.027813 4.327835 17 S 4.742113 3.809449 2.528637 2.528637 3.809449 18 O 4.795419 4.038338 3.059982 3.059982 4.038338 19 O 6.091427 5.066727 3.759634 3.759634 5.066727 6 7 8 9 10 6 C 0.000000 7 H 2.156216 0.000000 8 H 3.416744 2.487028 0.000000 9 H 2.167029 4.313563 5.003581 0.000000 10 H 1.089528 2.482526 4.313563 2.487028 0.000000 11 C 3.815050 5.354997 4.600164 2.830791 4.706650 12 H 4.420921 5.969030 5.140751 3.295483 5.282585 13 H 4.110104 5.885292 5.456026 2.645115 4.830998 14 C 4.268411 4.706650 2.830791 4.600164 5.354997 15 H 4.820786 4.830998 2.645115 5.456026 5.885292 16 H 4.887074 5.282585 3.295483 5.140751 5.969030 17 S 4.742113 5.741017 4.338038 4.338038 5.741017 18 O 4.795419 5.694584 4.538719 4.538719 5.694584 19 O 6.091427 7.091135 5.477383 5.477383 7.091135 11 12 13 14 15 11 C 0.000000 12 H 1.105732 0.000000 13 H 1.105066 1.746280 0.000000 14 C 2.627744 3.065626 3.630453 0.000000 15 H 3.630453 4.148339 4.551058 1.105066 0.000000 16 H 3.065626 3.111194 4.148339 1.105732 1.746280 17 S 1.788827 2.446083 2.452201 1.788827 2.452201 18 O 2.639366 3.583226 2.875819 2.639366 2.875819 19 O 2.677412 2.844200 3.212435 2.677412 3.212435 16 17 18 19 16 H 0.000000 17 S 2.446083 0.000000 18 O 3.583226 1.445401 0.000000 19 O 2.844200 1.443025 2.487145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.4571082 0.7256247 0.6484352 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 343.7650959974 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000006 0.000413 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000125 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915588195441E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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=1.43D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.12D-03 Max=4.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.62D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=4.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=7.27D-08 Max=9.91D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.56D-08 Max=2.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.78D-09 Max=4.05D-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 -0.002080906 0.000173625 -0.000011076 2 6 -0.000361013 0.000474767 0.000045846 3 6 0.001048551 0.000759214 0.000003386 4 6 0.001048551 0.000759214 -0.000003386 5 6 -0.000361013 0.000474767 -0.000045846 6 6 -0.002080906 0.000173625 0.000011076 7 1 -0.000290778 -0.000019925 0.000004763 8 1 -0.000029633 0.000039415 0.000003878 9 1 -0.000029633 0.000039415 -0.000003878 10 1 -0.000290778 -0.000019925 -0.000004763 11 6 0.001432204 0.000975377 0.000169818 12 1 0.000129265 0.000119667 0.000109103 13 1 0.000185815 0.000121738 -0.000036357 14 6 0.001432204 0.000975377 -0.000169818 15 1 0.000185815 0.000121738 0.000036357 16 1 0.000129265 0.000119667 -0.000109103 17 16 0.000797246 -0.001201336 0.000000000 18 8 0.002012765 -0.003362200 0.000000000 19 8 -0.002877020 -0.000724222 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003362200 RMS 0.000892948 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 = 0.003718911 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 = 9.52304 # 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 -1.121676 2.816256 -0.697311 2 6 0 -0.907952 1.627459 -1.413565 3 6 0 -0.658723 0.453754 -0.712669 4 6 0 -0.658723 0.453754 0.712669 5 6 0 -0.907952 1.627459 1.413565 6 6 0 -1.121676 2.816256 0.697311 7 1 0 -1.277032 3.747381 -1.241309 8 1 0 -0.906850 1.635585 -2.501658 9 1 0 -0.906850 1.635585 2.501658 10 1 0 -1.277032 3.747381 1.241309 11 6 0 -0.194117 -0.832991 1.314828 12 1 0 -1.029899 -1.513187 1.563296 13 1 0 0.336786 -0.690112 2.273572 14 6 0 -0.194117 -0.832991 -1.314828 15 1 0 0.336786 -0.690112 -2.273572 16 1 0 -1.029899 -1.513187 -1.563296 17 16 0 0.849666 -1.449734 0.000000 18 8 0 2.091024 -0.709397 0.000000 19 8 0 0.898218 -2.892094 0.000000 --------------------------------------------------------------------- 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 2.789944 2.441428 1.425339 0.000000 5 C 2.432019 2.827130 2.441428 1.389587 0.000000 6 C 1.394622 2.432019 2.789944 2.407483 1.404257 7 H 1.089524 2.158695 3.392601 3.879216 3.417404 8 H 2.166980 1.088124 2.158419 3.433685 3.915232 9 H 3.416656 3.915232 3.433685 2.158419 1.088124 10 H 2.156242 3.417404 3.879216 3.392601 2.158695 11 C 4.269201 3.742660 2.445878 1.494713 2.563810 12 H 4.884961 4.328999 3.030949 2.174901 3.146577 13 H 4.821605 4.529403 3.349195 2.176209 2.767692 14 C 3.815586 2.563810 1.494713 2.445878 3.742660 15 H 4.111731 2.767692 2.176209 3.349195 4.529403 16 H 4.416156 3.146577 2.174901 3.030949 4.328999 17 S 4.750906 3.815299 2.531088 2.531088 3.815299 18 O 4.820572 4.056220 3.069516 3.069516 4.056220 19 O 6.095201 5.068212 3.758546 3.758546 5.068212 6 7 8 9 10 6 C 0.000000 7 H 2.156242 0.000000 8 H 3.416656 2.487005 0.000000 9 H 2.166980 4.313528 5.003316 0.000000 10 H 1.089524 2.482618 4.313528 2.487005 0.000000 11 C 3.815586 5.355964 4.600807 2.830269 4.707220 12 H 4.416156 5.966613 5.143322 3.287922 5.276204 13 H 4.111731 5.886438 5.455119 2.647173 4.833355 14 C 4.269201 4.707220 2.830269 4.600807 5.355964 15 H 4.821605 4.833355 2.647173 5.455119 5.886438 16 H 4.884961 5.276204 3.287922 5.143322 5.966613 17 S 4.750906 5.750974 4.343137 4.343137 5.750974 18 O 4.820572 5.722545 4.554612 4.554612 5.722545 19 O 6.095201 7.096140 5.478727 5.478727 7.096140 11 12 13 14 15 11 C 0.000000 12 H 1.105864 0.000000 13 H 1.105198 1.746360 0.000000 14 C 2.629656 3.073239 3.630274 0.000000 15 H 3.630274 4.155339 4.547145 1.105198 0.000000 16 H 3.073239 3.126592 4.155339 1.105864 1.746360 17 S 1.788471 2.445544 2.451367 1.788471 2.451367 18 O 2.639302 3.581918 2.871734 2.639302 2.871734 19 O 2.676168 2.839527 3.214508 2.676168 3.214508 16 17 18 19 16 H 0.000000 17 S 2.445544 0.000000 18 O 3.581918 1.445361 0.000000 19 O 2.839527 1.443177 2.487359 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.4604886 0.7236769 0.6465177 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 343.6584308469 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000004 0.000410 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000125 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920095150365E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-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=1.43D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.12D-03 Max=4.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=4.69D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=7.26D-08 Max=9.49D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 12 RMS=1.52D-08 Max=2.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=4.00D-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 -0.002005319 0.000146962 -0.000011282 2 6 -0.000358324 0.000450401 0.000044963 3 6 0.001006080 0.000734967 0.000003473 4 6 0.001006080 0.000734967 -0.000003473 5 6 -0.000358324 0.000450401 -0.000044963 6 6 -0.002005319 0.000146962 0.000011282 7 1 -0.000279367 -0.000021946 0.000004648 8 1 -0.000029907 0.000037233 0.000003801 9 1 -0.000029907 0.000037233 -0.000003801 10 1 -0.000279367 -0.000021946 -0.000004648 11 6 0.001404026 0.000954845 0.000165185 12 1 0.000128756 0.000116581 0.000107027 13 1 0.000182047 0.000119813 -0.000037028 14 6 0.001404026 0.000954845 -0.000165185 15 1 0.000182047 0.000119813 0.000037028 16 1 0.000128756 0.000116581 -0.000107027 17 16 0.000776180 -0.001135354 0.000000000 18 8 0.001941289 -0.003288291 0.000000000 19 8 -0.002813452 -0.000654069 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003288291 RMS 0.000866905 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 = 0.003823738 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 = 9.76735 # 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 -1.133533 2.817129 -0.697312 2 6 0 -0.910090 1.630050 -1.413422 3 6 0 -0.652758 0.457984 -0.712588 4 6 0 -0.652758 0.457984 0.712588 5 6 0 -0.910090 1.630050 1.413422 6 6 0 -1.133533 2.817129 0.697312 7 1 0 -1.296844 3.746861 -1.241355 8 1 0 -0.908990 1.638158 -2.501526 9 1 0 -0.908990 1.638158 2.501526 10 1 0 -1.296844 3.746861 1.241355 11 6 0 -0.185768 -0.827264 1.315785 12 1 0 -1.021336 -1.505405 1.571091 13 1 0 0.350003 -0.681469 2.271530 14 6 0 -0.185768 -0.827264 -1.315785 15 1 0 0.350003 -0.681469 -2.271530 16 1 0 -1.021336 -1.505405 -1.571091 17 16 0 0.851329 -1.452182 0.000000 18 8 0 2.099792 -0.723964 0.000000 19 8 0 0.885667 -2.895101 0.000000 --------------------------------------------------------------------- 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 2.790077 2.441286 1.425177 0.000000 5 C 2.431930 2.826845 2.441286 1.389649 0.000000 6 C 1.394624 2.431930 2.790077 2.407684 1.404243 7 H 1.089521 2.158721 3.392809 3.879362 3.417355 8 H 2.166929 1.088134 2.158416 3.433510 3.914957 9 H 3.416571 3.914957 3.433510 2.158416 1.088134 10 H 2.156270 3.417355 3.879362 3.392809 2.158721 11 C 4.269944 3.743208 2.446271 1.494587 2.563702 12 H 4.882882 4.330216 3.034129 2.174344 3.141387 13 H 4.822353 4.528778 3.347962 2.175818 2.768989 14 C 3.816067 2.563702 1.494587 2.446271 3.743208 15 H 4.113299 2.768989 2.175818 3.347962 4.528778 16 H 4.411392 3.141387 2.174344 3.034129 4.330216 17 S 4.759511 3.821062 2.533534 2.533534 3.821062 18 O 4.845614 4.074130 3.079175 3.079175 4.074130 19 O 6.098605 5.069467 3.757355 3.757355 5.069467 6 7 8 9 10 6 C 0.000000 7 H 2.156270 0.000000 8 H 3.416571 2.486985 0.000000 9 H 2.166929 4.313492 5.003051 0.000000 10 H 1.089521 2.482709 4.313492 2.486985 0.000000 11 C 3.816067 5.356872 4.601436 2.829723 4.707723 12 H 4.411392 5.964231 5.145951 3.280292 5.269813 13 H 4.113299 5.887493 5.454154 2.649270 4.835646 14 C 4.269944 4.707723 2.829723 4.601436 5.356872 15 H 4.822353 4.835646 2.649270 5.454154 5.887493 16 H 4.882882 5.269813 3.280292 5.145951 5.964231 17 S 4.759511 5.760700 4.348167 4.348167 5.760700 18 O 4.845614 5.750337 4.570560 4.570560 5.750337 19 O 6.098605 7.100703 5.479859 5.479859 7.100703 11 12 13 14 15 11 C 0.000000 12 H 1.105997 0.000000 13 H 1.105330 1.746441 0.000000 14 C 2.631570 3.080925 3.630033 0.000000 15 H 3.630033 4.162352 4.543060 1.105330 0.000000 16 H 3.080925 3.142182 4.162352 1.105997 1.746441 17 S 1.788123 2.445002 2.450546 1.788123 2.450546 18 O 2.639270 3.580561 2.867650 2.639270 2.867650 19 O 2.674923 2.834826 3.216668 2.674923 3.216668 16 17 18 19 16 H 0.000000 17 S 2.445002 0.000000 18 O 3.580561 1.445324 0.000000 19 O 2.834826 1.443328 2.487557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.4637410 0.7217680 0.6446432 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 343.5535131896 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000013 0.000407 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000125 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924470740110E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-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=1.42D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.19D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=8.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.69D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=7.25D-08 Max=9.07D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 12 RMS=1.47D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.72D-09 Max=3.94D-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 -0.001932408 0.000121641 -0.000011370 2 6 -0.000353746 0.000426733 0.000044085 3 6 0.000966259 0.000711215 0.000003363 4 6 0.000966259 0.000711215 -0.000003363 5 6 -0.000353746 0.000426733 -0.000044085 6 6 -0.001932408 0.000121641 0.000011370 7 1 -0.000268469 -0.000023866 0.000004550 8 1 -0.000029895 0.000035142 0.000003727 9 1 -0.000029895 0.000035142 -0.000003727 10 1 -0.000268469 -0.000023866 -0.000004550 11 6 0.001375919 0.000933973 0.000160969 12 1 0.000128160 0.000113655 0.000105015 13 1 0.000178319 0.000117805 -0.000037709 14 6 0.001375919 0.000933973 -0.000160969 15 1 0.000178319 0.000117805 0.000037709 16 1 0.000128160 0.000113655 -0.000105015 17 16 0.000753053 -0.001073344 0.000000000 18 8 0.001867628 -0.003212079 0.000000000 19 8 -0.002748959 -0.000587174 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003212079 RMS 0.000841147 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 = 0.003942224 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 = 10.01165 # 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 -1.145307 2.817875 -0.697314 2 6 0 -0.912260 1.632577 -1.413280 3 6 0 -0.646850 0.462199 -0.712506 4 6 0 -0.646850 0.462199 0.712506 5 6 0 -0.912260 1.632577 1.413280 6 6 0 -1.145307 2.817875 0.697314 7 1 0 -1.316477 3.746164 -1.241399 8 1 0 -0.911187 1.640658 -2.501393 9 1 0 -0.911187 1.640658 2.501393 10 1 0 -1.316477 3.746164 1.241399 11 6 0 -0.177340 -0.821493 1.316746 12 1 0 -1.012576 -1.497609 1.578986 13 1 0 0.363364 -0.672709 2.269400 14 6 0 -0.177340 -0.821493 -1.316746 15 1 0 0.363364 -0.672709 -2.269400 16 1 0 -1.012576 -1.497609 -1.578986 17 16 0 0.852987 -1.454563 0.000000 18 8 0 2.108488 -0.738615 0.000000 19 8 0 0.873033 -2.897900 0.000000 --------------------------------------------------------------------- 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 2.790209 2.441146 1.425012 0.000000 5 C 2.431841 2.826559 2.441146 1.389717 0.000000 6 C 1.394629 2.431841 2.790209 2.407883 1.404225 7 H 1.089517 2.158745 3.393016 3.879507 3.417303 8 H 2.166876 1.088144 2.158416 3.433335 3.914681 9 H 3.416486 3.914681 3.433335 2.158416 1.088144 10 H 2.156300 3.417303 3.879507 3.393016 2.158745 11 C 4.270644 3.743742 2.446664 1.494460 2.563569 12 H 4.880837 4.331488 3.037357 2.173796 3.136174 13 H 4.823034 4.528100 3.346686 2.175423 2.770290 14 C 3.816498 2.563569 1.494460 2.446664 3.743742 15 H 4.114817 2.770290 2.175423 3.346686 4.528100 16 H 4.406628 3.136174 2.173796 3.037357 4.331488 17 S 4.767930 3.826734 2.535971 2.535971 3.826734 18 O 4.870529 4.092045 3.088932 3.088932 4.092045 19 O 6.101642 5.070489 3.756058 3.756058 5.070489 6 7 8 9 10 6 C 0.000000 7 H 2.156300 0.000000 8 H 3.416486 2.486965 0.000000 9 H 2.166876 4.313457 5.002786 0.000000 10 H 1.089517 2.482799 4.313457 2.486965 0.000000 11 C 3.816498 5.357726 4.602054 2.829154 4.708163 12 H 4.406628 5.961886 5.148640 3.272589 5.263409 13 H 4.114817 5.888465 5.453129 2.651409 4.837881 14 C 4.270644 4.708163 2.829154 4.602054 5.357726 15 H 4.823034 4.837881 2.651409 5.453129 5.888465 16 H 4.880837 5.263409 3.272589 5.148640 5.961886 17 S 4.767930 5.770200 4.353122 4.353122 5.770200 18 O 4.870529 5.777949 4.586540 4.586540 5.777949 19 O 6.101642 7.104831 5.480778 5.480778 7.104831 11 12 13 14 15 11 C 0.000000 12 H 1.106130 0.000000 13 H 1.105462 1.746523 0.000000 14 C 2.633491 3.088692 3.629729 0.000000 15 H 3.629729 4.169382 4.538799 1.105462 0.000000 16 H 3.088692 3.157973 4.169382 1.106130 1.746523 17 S 1.787783 2.444458 2.449735 1.787783 2.449735 18 O 2.639260 3.579150 2.863560 2.639260 2.863560 19 O 2.673681 2.830113 3.218915 2.673681 3.218915 16 17 18 19 16 H 0.000000 17 S 2.444458 0.000000 18 O 3.579150 1.445290 0.000000 19 O 2.830113 1.443476 2.487742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.4668730 0.7198988 0.6428115 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 343.4504467397 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000023 0.000405 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928716939737E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-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=1.42D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.50D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=7.24D-08 Max=8.64D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.69D-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 -0.001861886 0.000097611 -0.000011485 2 6 -0.000347748 0.000403943 0.000043215 3 6 0.000928657 0.000687903 0.000003218 4 6 0.000928657 0.000687903 -0.000003218 5 6 -0.000347748 0.000403943 -0.000043215 6 6 -0.001861886 0.000097611 0.000011485 7 1 -0.000258025 -0.000025674 0.000004467 8 1 -0.000029664 0.000033140 0.000003654 9 1 -0.000029664 0.000033140 -0.000003654 10 1 -0.000258025 -0.000025674 -0.000004467 11 6 0.001347688 0.000912797 0.000156945 12 1 0.000127460 0.000110852 0.000103004 13 1 0.000174578 0.000115704 -0.000038386 14 6 0.001347688 0.000912797 -0.000156945 15 1 0.000174578 0.000115704 0.000038386 16 1 0.000127460 0.000110852 -0.000103004 17 16 0.000728609 -0.001014811 0.000000000 18 8 0.001792880 -0.003134357 0.000000000 19 8 -0.002683607 -0.000523384 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003134357 RMS 0.000815705 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 = 0.004074175 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 = 10.25596 # 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 -1.157002 2.818495 -0.697318 2 6 0 -0.914456 1.635042 -1.413137 3 6 0 -0.640993 0.466398 -0.712422 4 6 0 -0.640993 0.466398 0.712422 5 6 0 -0.914456 1.635042 1.413137 6 6 0 -1.157002 2.818495 0.697318 7 1 0 -1.335945 3.745289 -1.241443 8 1 0 -0.913427 1.643089 -2.501261 9 1 0 -0.913427 1.643089 2.501261 10 1 0 -1.335945 3.745289 1.241443 11 6 0 -0.168832 -0.815679 1.317710 12 1 0 -1.003623 -1.489795 1.586984 13 1 0 0.376871 -0.663836 2.267178 14 6 0 -0.168832 -0.815679 -1.317710 15 1 0 0.376871 -0.663836 -2.267178 16 1 0 -1.003623 -1.489795 -1.586984 17 16 0 0.854635 -1.456880 0.000000 18 8 0 2.117098 -0.753344 0.000000 19 8 0 0.860322 -2.900492 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404203 0.000000 3 C 2.408082 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 2.408082 1.404203 7 H 1.089514 2.158767 3.393222 3.879649 3.417250 8 H 2.166822 1.088154 2.158418 3.433159 3.914406 9 H 3.416404 3.914406 3.433159 2.158418 1.088154 10 H 2.156331 3.417250 3.879649 3.393222 2.158767 11 C 4.271304 3.744264 2.447057 1.494332 2.563415 12 H 4.878825 4.332816 3.040635 2.173258 3.130940 13 H 4.823654 4.527371 3.345368 2.175027 2.771597 14 C 3.816882 2.563415 1.494332 2.447057 3.744264 15 H 4.116292 2.771597 2.175027 3.345368 4.527371 16 H 4.401863 3.130940 2.173258 3.040635 4.332816 17 S 4.776167 3.832313 2.538394 2.538394 3.832313 18 O 4.895306 4.109947 3.098771 3.098771 4.109947 19 O 6.104315 5.071278 3.754655 3.754655 5.071278 6 7 8 9 10 6 C 0.000000 7 H 2.156331 0.000000 8 H 3.416404 2.486947 0.000000 9 H 2.166822 4.313421 5.002521 0.000000 10 H 1.089514 2.482887 4.313421 2.486947 0.000000 11 C 3.816882 5.358531 4.602662 2.828561 4.708546 12 H 4.401863 5.959577 5.151393 3.264812 5.256991 13 H 4.116292 5.889359 5.452044 2.653595 4.840068 14 C 4.271304 4.708546 2.828561 4.602662 5.358531 15 H 4.823654 4.840068 2.653595 5.452044 5.889359 16 H 4.878825 5.256991 3.264812 5.151393 5.959577 17 S 4.776167 5.779480 4.357999 4.357999 5.779480 18 O 4.895306 5.805376 4.602530 4.602530 5.805376 19 O 6.104315 7.108529 5.481479 5.481479 7.108529 11 12 13 14 15 11 C 0.000000 12 H 1.106263 0.000000 13 H 1.105594 1.746607 0.000000 14 C 2.635419 3.096539 3.629362 0.000000 15 H 3.629362 4.176427 4.534356 1.105594 0.000000 16 H 3.096539 3.173969 4.176427 1.106263 1.746607 17 S 1.787451 2.443916 2.448933 1.787451 2.448933 18 O 2.639265 3.577678 2.859458 2.639265 2.859458 19 O 2.672445 2.825398 3.221250 2.672445 3.221250 16 17 18 19 16 H 0.000000 17 S 2.443916 0.000000 18 O 3.577678 1.445260 0.000000 19 O 2.825398 1.443623 2.487917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.4698910 0.7180698 0.6410220 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 343.3493031244 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000033 0.000402 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932835699299E-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=1.42D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.23D-04 Max=8.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.46D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=7.22D-08 Max=8.20D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.37D-08 Max=2.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.65D-09 Max=3.83D-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 -0.001793541 0.000074897 -0.000011601 2 6 -0.000340666 0.000381986 0.000042352 3 6 0.000892913 0.000665053 0.000003018 4 6 0.000892913 0.000665053 -0.000003018 5 6 -0.000340666 0.000381986 -0.000042352 6 6 -0.001793541 0.000074897 0.000011601 7 1 -0.000247980 -0.000027365 0.000004394 8 1 -0.000029265 0.000031224 0.000003583 9 1 -0.000029265 0.000031224 -0.000003583 10 1 -0.000247980 -0.000027365 -0.000004394 11 6 0.001319241 0.000891366 0.000152988 12 1 0.000126648 0.000108147 0.000100953 13 1 0.000170796 0.000113509 -0.000039048 14 6 0.001319241 0.000891366 -0.000152988 15 1 0.000170796 0.000113509 0.000039048 16 1 0.000126648 0.000108147 -0.000100953 17 16 0.000703391 -0.000959365 0.000000000 18 8 0.001717834 -0.003055686 0.000000000 19 8 -0.002617520 -0.000462581 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003055686 RMS 0.000790607 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 = 0.004218632 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 = 10.50027 # 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 -1.168621 2.818989 -0.697324 2 6 0 -0.916670 1.637444 -1.412995 3 6 0 -0.635181 0.470581 -0.712337 4 6 0 -0.635181 0.470581 0.712337 5 6 0 -0.916670 1.637444 1.412995 6 6 0 -1.168621 2.818989 0.697324 7 1 0 -1.355256 3.744239 -1.241486 8 1 0 -0.915702 1.645450 -2.501129 9 1 0 -0.915702 1.645450 2.501129 10 1 0 -1.355256 3.744239 1.241486 11 6 0 -0.160246 -0.809824 1.318677 12 1 0 -0.994477 -1.481960 1.595085 13 1 0 0.390523 -0.654854 2.264863 14 6 0 -0.160246 -0.809824 -1.318677 15 1 0 0.390523 -0.654854 -2.264863 16 1 0 -0.994477 -1.481960 -1.595085 17 16 0 0.856271 -1.459135 0.000000 18 8 0 2.125614 -0.768145 0.000000 19 8 0 0.847537 -2.902876 0.000000 --------------------------------------------------------------------- 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 2.825990 2.440869 1.389866 0.000000 6 C 1.394648 2.431661 2.790470 2.408278 1.404177 7 H 1.089510 2.158786 3.393427 3.879790 3.417194 8 H 2.166766 1.088163 2.158422 3.432982 3.914132 9 H 3.416323 3.914132 3.432982 2.158422 1.088163 10 H 2.156364 3.417194 3.879790 3.393427 2.158786 11 C 4.271928 3.744774 2.447451 1.494205 2.563239 12 H 4.876847 4.334199 3.043962 2.172730 3.125683 13 H 4.824217 4.526591 3.344008 2.174629 2.772916 14 C 3.817222 2.563239 1.494205 2.447451 3.744774 15 H 4.117729 2.772916 2.174629 3.344008 4.526591 16 H 4.397098 3.125683 2.172730 3.043962 4.334199 17 S 4.784224 3.837796 2.540798 2.540798 3.837796 18 O 4.919937 4.127821 3.108674 3.108674 4.127821 19 O 6.106627 5.071833 3.753143 3.753143 5.071833 6 7 8 9 10 6 C 0.000000 7 H 2.156364 0.000000 8 H 3.416323 2.486931 0.000000 9 H 2.166766 4.313385 5.002257 0.000000 10 H 1.089510 2.482973 4.313385 2.486931 0.000000 11 C 3.817222 5.359289 4.603259 2.827945 4.708875 12 H 4.397098 5.957303 5.154208 3.256964 5.250558 13 H 4.117729 5.890183 5.450899 2.655831 4.842217 14 C 4.271928 4.708875 2.827945 4.603259 5.359289 15 H 4.824217 4.842217 2.655831 5.450899 5.890183 16 H 4.876847 5.250558 3.256964 5.154208 5.957303 17 S 4.784224 5.788544 4.362795 4.362795 5.788544 18 O 4.919937 5.832612 4.618516 4.618516 5.832612 19 O 6.106627 7.111802 5.481963 5.481963 7.111802 11 12 13 14 15 11 C 0.000000 12 H 1.106396 0.000000 13 H 1.105726 1.746692 0.000000 14 C 2.637354 3.104467 3.628928 0.000000 15 H 3.628928 4.183483 4.529726 1.105726 0.000000 16 H 3.104467 3.190170 4.183483 1.106396 1.746692 17 S 1.787126 2.443376 2.448141 1.787126 2.448141 18 O 2.639281 3.576143 2.855343 2.639281 2.855343 19 O 2.671217 2.820693 3.223673 2.671217 3.223673 16 17 18 19 16 H 0.000000 17 S 2.443376 0.000000 18 O 3.576143 1.445234 0.000000 19 O 2.820693 1.443767 2.488083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.4728002 0.7162812 0.6392744 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 343.2501311504 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000043 0.000400 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936828956516E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-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=1.42D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=8.15D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=7.21D-08 Max=7.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.32D-08 Max=2.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.61D-09 Max=3.77D-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 -0.001727190 0.000053467 -0.000011721 2 6 -0.000332772 0.000360874 0.000041497 3 6 0.000858760 0.000642642 0.000002802 4 6 0.000858760 0.000642642 -0.000002802 5 6 -0.000332772 0.000360874 -0.000041497 6 6 -0.001727190 0.000053467 0.000011721 7 1 -0.000238291 -0.000028935 0.000004330 8 1 -0.000028737 0.000029392 0.000003513 9 1 -0.000028737 0.000029392 -0.000003513 10 1 -0.000238291 -0.000028935 -0.000004330 11 6 0.001290546 0.000869728 0.000149028 12 1 0.000125723 0.000105522 0.000098843 13 1 0.000166958 0.000111223 -0.000039687 14 6 0.001290546 0.000869728 -0.000149028 15 1 0.000166958 0.000111223 0.000039687 16 1 0.000125723 0.000105522 -0.000098843 17 16 0.000677789 -0.000906692 0.000000000 18 8 0.001643061 -0.002976469 0.000000000 19 8 -0.002550843 -0.000404664 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002976469 RMS 0.000765870 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 = 0.004375119 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 = 10.74458 # 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 -1.180167 2.819358 -0.697331 2 6 0 -0.918899 1.639783 -1.412854 3 6 0 -0.629411 0.474749 -0.712251 4 6 0 -0.629411 0.474749 0.712251 5 6 0 -0.918899 1.639783 1.412854 6 6 0 -1.180167 2.819358 0.697331 7 1 0 -1.374419 3.743014 -1.241529 8 1 0 -0.918003 1.647741 -2.500997 9 1 0 -0.918003 1.647741 2.500997 10 1 0 -1.374419 3.743014 1.241529 11 6 0 -0.151581 -0.803930 1.319647 12 1 0 -0.985141 -1.474102 1.603286 13 1 0 0.404318 -0.645766 2.262452 14 6 0 -0.151581 -0.803930 -1.319647 15 1 0 0.404318 -0.645766 -2.262452 16 1 0 -0.985141 -1.474102 -1.603286 17 16 0 0.857893 -1.461329 0.000000 18 8 0 2.134028 -0.783013 0.000000 19 8 0 0.834682 -2.905052 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404148 0.000000 3 C 2.408474 1.389947 0.000000 4 C 2.790599 2.440733 1.424502 0.000000 5 C 2.431571 2.825708 2.440733 1.389947 0.000000 6 C 1.394662 2.431571 2.790599 2.408474 1.404148 7 H 1.089507 2.158803 3.393631 3.879929 3.417137 8 H 2.166709 1.088173 2.158427 3.432806 3.913859 9 H 3.416244 3.913859 3.432806 2.158427 1.088173 10 H 2.156398 3.417137 3.879929 3.393631 2.158803 11 C 4.272517 3.745273 2.447846 1.494078 2.563044 12 H 4.874902 4.335639 3.047338 2.172212 3.120405 13 H 4.824727 4.525761 3.342605 2.174229 2.774249 14 C 3.817522 2.563044 1.494078 2.447846 3.745273 15 H 4.119136 2.774249 2.174229 3.342605 4.525761 16 H 4.392332 3.120405 2.172212 3.047338 4.335639 17 S 4.792102 3.843182 2.543182 2.543182 3.843182 18 O 4.944414 4.145656 3.118631 3.118631 4.145656 19 O 6.108580 5.072152 3.751523 3.751523 5.072152 6 7 8 9 10 6 C 0.000000 7 H 2.156398 0.000000 8 H 3.416244 2.486915 0.000000 9 H 2.166709 4.313350 5.001994 0.000000 10 H 1.089507 2.483058 4.313350 2.486915 0.000000 11 C 3.817522 5.360005 4.603848 2.827309 4.709154 12 H 4.392332 5.955065 5.157087 3.249045 5.244111 13 H 4.119136 5.890940 5.449693 2.658122 4.844335 14 C 4.272517 4.709154 2.827309 4.603848 5.360005 15 H 4.824727 4.844335 2.658122 5.449693 5.890940 16 H 4.874902 5.244111 3.249045 5.157087 5.955065 17 S 4.792102 5.797396 4.367506 4.367506 5.797396 18 O 4.944414 5.859651 4.634484 4.634484 5.859651 19 O 6.108580 7.114654 5.482227 5.482227 7.114654 11 12 13 14 15 11 C 0.000000 12 H 1.106528 0.000000 13 H 1.105857 1.746779 0.000000 14 C 2.639294 3.112473 3.628426 0.000000 15 H 3.628426 4.190545 4.524904 1.105857 0.000000 16 H 3.112473 3.206572 4.190545 1.106528 1.746779 17 S 1.786808 2.442839 2.447358 1.786808 2.447358 18 O 2.639302 3.574541 2.851214 2.639302 2.851214 19 O 2.670000 2.816008 3.226185 2.670000 3.226185 16 17 18 19 16 H 0.000000 17 S 2.442839 0.000000 18 O 3.574541 1.445211 0.000000 19 O 2.816008 1.443909 2.488242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.4756050 0.7145330 0.6375682 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 343.1529646357 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000053 0.000397 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940698644230E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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=1.42D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.16D-04 Max=8.06D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.38D-06 Max=7.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=4.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=7.20D-08 Max=7.32D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.26D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.71D-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 -0.001662699 0.000033373 -0.000011725 2 6 -0.000324251 0.000340435 0.000040649 3 6 0.000825973 0.000620728 0.000002445 4 6 0.000825973 0.000620728 -0.000002445 5 6 -0.000324251 0.000340435 -0.000040649 6 6 -0.001662699 0.000033373 0.000011725 7 1 -0.000228926 -0.000030382 0.000004274 8 1 -0.000028113 0.000027637 0.000003445 9 1 -0.000028113 0.000027637 -0.000003445 10 1 -0.000228926 -0.000030382 -0.000004274 11 6 0.001261606 0.000847927 0.000145012 12 1 0.000124692 0.000102963 0.000096671 13 1 0.000163060 0.000108858 -0.000040301 14 6 0.001261606 0.000847927 -0.000145012 15 1 0.000163060 0.000108858 0.000040301 16 1 0.000124692 0.000102963 -0.000096671 17 16 0.000652076 -0.000856548 0.000000000 18 8 0.001568963 -0.002896998 0.000000000 19 8 -0.002483725 -0.000349531 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002896998 RMS 0.000741508 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 = 0.004543855 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 = 10.98889 # 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 -1.191642 2.819602 -0.697339 2 6 0 -0.921139 1.642058 -1.412713 3 6 0 -0.623679 0.478901 -0.712164 4 6 0 -0.623679 0.478901 0.712164 5 6 0 -0.921139 1.642058 1.412713 6 6 0 -1.191642 2.819602 0.697339 7 1 0 -1.393440 3.741615 -1.241570 8 1 0 -0.920323 1.649964 -2.500866 9 1 0 -0.920323 1.649964 2.500866 10 1 0 -1.393440 3.741615 1.241570 11 6 0 -0.142840 -0.797997 1.320619 12 1 0 -0.975617 -1.466216 1.611585 13 1 0 0.418255 -0.636577 2.259942 14 6 0 -0.142840 -0.797997 -1.320619 15 1 0 0.418255 -0.636577 -2.259942 16 1 0 -0.975617 -1.466216 -1.611585 17 16 0 0.859499 -1.463465 0.000000 18 8 0 2.142332 -0.797944 0.000000 19 8 0 0.821762 -2.907020 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404115 0.000000 3 C 2.408668 1.390031 0.000000 4 C 2.790728 2.440598 1.424328 0.000000 5 C 2.431481 2.825426 2.440598 1.390031 0.000000 6 C 1.394679 2.431481 2.790728 2.408668 1.404115 7 H 1.089504 2.158819 3.393834 3.880066 3.417079 8 H 2.166651 1.088182 2.158435 3.432630 3.913587 9 H 3.416165 3.913587 3.432630 2.158435 1.088182 10 H 2.156433 3.417079 3.880066 3.393834 2.158819 11 C 4.273074 3.745761 2.448241 1.493952 2.562831 12 H 4.872990 4.337132 3.050762 2.171704 3.115107 13 H 4.825189 4.524881 3.341157 2.173829 2.775599 14 C 3.817785 2.562831 1.493952 2.448241 3.745761 15 H 4.120517 2.775599 2.173829 3.341157 4.524881 16 H 4.387567 3.115107 2.171704 3.050762 4.337132 17 S 4.799804 3.848468 2.545541 2.545541 3.848468 18 O 4.968732 4.163440 3.128631 3.128631 4.163440 19 O 6.110177 5.072236 3.749792 3.749792 5.072236 6 7 8 9 10 6 C 0.000000 7 H 2.156433 0.000000 8 H 3.416165 2.486900 0.000000 9 H 2.166651 4.313314 5.001733 0.000000 10 H 1.089504 2.483141 4.313314 2.486900 0.000000 11 C 3.817785 5.360681 4.604427 2.826654 4.709387 12 H 4.387567 5.952863 5.160028 3.241058 5.237652 13 H 4.120517 5.891637 5.448427 2.660470 4.846430 14 C 4.273074 4.709387 2.826654 4.604427 5.360681 15 H 4.825189 4.846430 2.660470 5.448427 5.891637 16 H 4.872990 5.237652 3.241058 5.160028 5.952863 17 S 4.799804 5.806039 4.372132 4.372132 5.806039 18 O 4.968732 5.886491 4.650424 4.650424 5.886491 19 O 6.110177 7.117089 5.482271 5.482271 7.117089 11 12 13 14 15 11 C 0.000000 12 H 1.106659 0.000000 13 H 1.105989 1.746868 0.000000 14 C 2.641239 3.120554 3.627851 0.000000 15 H 3.627851 4.197606 4.519884 1.105989 0.000000 16 H 3.120554 3.223170 4.197606 1.106659 1.746868 17 S 1.786496 2.442307 2.446585 1.786496 2.446585 18 O 2.639328 3.572870 2.847072 2.639328 2.847072 19 O 2.668796 2.811350 3.228787 2.668796 3.228787 16 17 18 19 16 H 0.000000 17 S 2.442307 0.000000 18 O 3.572870 1.445192 0.000000 19 O 2.811350 1.444048 2.488394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.4783093 0.7128252 0.6359030 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 343.0578277727 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000063 0.000395 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944446695141E-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=1.42D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.13D-04 Max=7.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.55D-05 Max=4.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.41D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=7.19D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.21D-08 Max=1.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.55D-09 Max=3.65D-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 -0.001599939 0.000014506 -0.000011749 2 6 -0.000315298 0.000320794 0.000039809 3 6 0.000794404 0.000599220 0.000002094 4 6 0.000794404 0.000599220 -0.000002094 5 6 -0.000315298 0.000320794 -0.000039809 6 6 -0.001599939 0.000014506 0.000011749 7 1 -0.000219853 -0.000031707 0.000004222 8 1 -0.000027415 0.000025957 0.000003377 9 1 -0.000027415 0.000025957 -0.000003377 10 1 -0.000219853 -0.000031707 -0.000004222 11 6 0.001232445 0.000826012 0.000140936 12 1 0.000123561 0.000100461 0.000094430 13 1 0.000159099 0.000106419 -0.000040885 14 6 0.001232445 0.000826012 -0.000140936 15 1 0.000159099 0.000106419 0.000040885 16 1 0.000123561 0.000100461 -0.000094430 17 16 0.000626457 -0.000808725 0.000000000 18 8 0.001495850 -0.002817489 0.000000000 19 8 -0.002416314 -0.000297109 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002817489 RMS 0.000717531 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 = 0.004725176 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 = 11.23320 # 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 -1.203046 2.819721 -0.697349 2 6 0 -0.923387 1.644270 -1.412573 3 6 0 -0.617983 0.483037 -0.712077 4 6 0 -0.617983 0.483037 0.712077 5 6 0 -0.923387 1.644270 1.412573 6 6 0 -1.203046 2.819721 0.697349 7 1 0 -1.412322 3.740044 -1.241611 8 1 0 -0.922657 1.652119 -2.500736 9 1 0 -0.922657 1.652119 2.500736 10 1 0 -1.412322 3.740044 1.241611 11 6 0 -0.134024 -0.792028 1.321593 12 1 0 -0.965904 -1.458303 1.619979 13 1 0 0.432331 -0.627289 2.257331 14 6 0 -0.134024 -0.792028 -1.321593 15 1 0 0.432331 -0.627289 -2.257331 16 1 0 -0.965904 -1.458303 -1.619979 17 16 0 0.861088 -1.465542 0.000000 18 8 0 2.150522 -0.812936 0.000000 19 8 0 0.808780 -2.908779 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404080 0.000000 3 C 2.408860 1.390118 0.000000 4 C 2.790855 2.440466 1.424154 0.000000 5 C 2.431392 2.825147 2.440466 1.390118 0.000000 6 C 1.394698 2.431392 2.790855 2.408860 1.404080 7 H 1.089501 2.158832 3.394035 3.880202 3.417019 8 H 2.166592 1.088192 2.158443 3.432455 3.913318 9 H 3.416089 3.913318 3.432455 2.158443 1.088192 10 H 2.156469 3.417019 3.880202 3.394035 2.158832 11 C 4.273601 3.746239 2.448637 1.493826 2.562600 12 H 4.871112 4.338680 3.054233 2.171207 3.109789 13 H 4.825605 4.523953 3.339666 2.173429 2.776971 14 C 3.818012 2.562600 1.493826 2.448637 3.746239 15 H 4.121878 2.776971 2.173429 3.339666 4.523953 16 H 4.382804 3.109789 2.171207 3.054233 4.338680 17 S 4.807330 3.853653 2.547875 2.547875 3.853653 18 O 4.992886 4.181165 3.138665 3.138665 4.181165 19 O 6.111420 5.072083 3.747949 3.747949 5.072083 6 7 8 9 10 6 C 0.000000 7 H 2.156469 0.000000 8 H 3.416089 2.486886 0.000000 9 H 2.166592 4.313278 5.001473 0.000000 10 H 1.089501 2.483222 4.313278 2.486886 0.000000 11 C 3.818012 5.361319 4.604997 2.825981 4.709577 12 H 4.382804 5.950697 5.163031 3.233006 5.231182 13 H 4.121878 5.892278 5.447100 2.662881 4.848508 14 C 4.273601 4.709577 2.825981 4.604997 5.361319 15 H 4.825605 4.848508 2.662881 5.447100 5.892278 16 H 4.871112 5.231182 3.233006 5.163031 5.950697 17 S 4.807330 5.814475 4.376669 4.376669 5.814475 18 O 4.992886 5.913128 4.666326 4.666326 5.913128 19 O 6.111420 7.119111 5.482093 5.482093 7.119111 11 12 13 14 15 11 C 0.000000 12 H 1.106789 0.000000 13 H 1.106120 1.746958 0.000000 14 C 2.643186 3.128705 3.627202 0.000000 15 H 3.627202 4.204662 4.514662 1.106120 0.000000 16 H 3.128705 3.239958 4.204662 1.106789 1.746958 17 S 1.786191 2.441779 2.445822 1.786191 2.445822 18 O 2.639355 3.571126 2.842919 2.639355 2.842919 19 O 2.667606 2.806727 3.231479 2.667606 3.231479 16 17 18 19 16 H 0.000000 17 S 2.441779 0.000000 18 O 3.571126 1.445176 0.000000 19 O 2.806727 1.444185 2.488540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.4809163 0.7111577 0.6342785 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 342.9647378293 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000072 0.000392 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948075044204E-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=1.42D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=4.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.10D-04 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.55D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.30D-06 Max=7.42D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=7.18D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.20D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.54D-09 Max=3.59D-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 -0.001538816 -0.000003130 -0.000011727 2 6 -0.000306029 0.000301850 0.000038975 3 6 0.000763918 0.000578141 0.000001686 4 6 0.000763918 0.000578141 -0.000001686 5 6 -0.000306029 0.000301850 -0.000038975 6 6 -0.001538816 -0.000003130 0.000011727 7 1 -0.000211055 -0.000032909 0.000004175 8 1 -0.000026666 0.000024347 0.000003310 9 1 -0.000026666 0.000024347 -0.000003310 10 1 -0.000211055 -0.000032909 -0.000004175 11 6 0.001203089 0.000804023 0.000136794 12 1 0.000122335 0.000098009 0.000092123 13 1 0.000155079 0.000103917 -0.000041436 14 6 0.001203089 0.000804023 -0.000136794 15 1 0.000155079 0.000103917 0.000041436 16 1 0.000122335 0.000098009 -0.000092123 17 16 0.000601087 -0.000763068 0.000000000 18 8 0.001423949 -0.002738102 0.000000000 19 8 -0.002348747 -0.000247327 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002738102 RMS 0.000693946 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 = 0.004919281 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 = 11.47752 # 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 -1.214382 2.819716 -0.697359 2 6 0 -0.925639 1.646418 -1.412434 3 6 0 -0.612320 0.487158 -0.711990 4 6 0 -0.612320 0.487158 0.711990 5 6 0 -0.925639 1.646418 1.412434 6 6 0 -1.214382 2.819716 0.697359 7 1 0 -1.431071 3.738302 -1.241651 8 1 0 -0.925000 1.654205 -2.500607 9 1 0 -0.925000 1.654205 2.500607 10 1 0 -1.431071 3.738302 1.241651 11 6 0 -0.125132 -0.786023 1.322567 12 1 0 -0.956006 -1.450360 1.628465 13 1 0 0.446542 -0.617907 2.254617 14 6 0 -0.125132 -0.786023 -1.322567 15 1 0 0.446542 -0.617907 -2.254617 16 1 0 -0.956006 -1.450360 -1.628465 17 16 0 0.862659 -1.467561 0.000000 18 8 0 2.158591 -0.827985 0.000000 19 8 0 0.795739 -2.910329 0.000000 --------------------------------------------------------------------- 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 1.423980 0.000000 5 C 2.431302 2.824869 2.440335 1.390207 0.000000 6 C 1.394719 2.431302 2.790981 2.409050 1.404042 7 H 1.089498 2.158843 3.394235 3.880335 3.416959 8 H 2.166532 1.088201 2.158453 3.432281 3.913050 9 H 3.416013 3.913050 3.432281 2.158453 1.088201 10 H 2.156505 3.416959 3.880335 3.394235 2.158843 11 C 4.274099 3.746707 2.449033 1.493702 2.562354 12 H 4.869268 4.340280 3.057749 2.170719 3.104453 13 H 4.825980 4.522976 3.338130 2.173029 2.778367 14 C 3.818207 2.562354 1.493702 2.449033 3.746707 15 H 4.123223 2.778367 2.173029 3.338130 4.522976 16 H 4.378044 3.104453 2.170719 3.057749 4.340280 17 S 4.814682 3.858737 2.550181 2.550181 3.858737 18 O 5.016869 4.198823 3.148726 3.148726 4.198823 19 O 6.112309 5.071692 3.745995 3.745995 5.071692 6 7 8 9 10 6 C 0.000000 7 H 2.156505 0.000000 8 H 3.416013 2.486873 0.000000 9 H 2.166532 4.313242 5.001215 0.000000 10 H 1.089498 2.483302 4.313242 2.486873 0.000000 11 C 3.818207 5.361921 4.605558 2.825293 4.709728 12 H 4.378044 5.948568 5.166094 3.224891 5.224703 13 H 4.123223 5.892866 5.445712 2.665358 4.850576 14 C 4.274099 4.709728 2.825293 4.605558 5.361921 15 H 4.825980 4.850576 2.665358 5.445712 5.892866 16 H 4.869268 5.224703 3.224891 5.166094 5.948568 17 S 4.814682 5.822706 4.381118 4.381118 5.822706 18 O 5.016869 5.939557 4.682183 4.682183 5.939557 19 O 6.112309 7.120721 5.481693 5.481693 7.120721 11 12 13 14 15 11 C 0.000000 12 H 1.106919 0.000000 13 H 1.106251 1.747050 0.000000 14 C 2.645134 3.136923 3.626475 0.000000 15 H 3.626475 4.211703 4.509234 1.106251 0.000000 16 H 3.136923 3.256931 4.211703 1.106919 1.747050 17 S 1.785892 2.441257 2.445069 1.785892 2.445069 18 O 2.639382 3.569309 2.838757 2.639382 2.838757 19 O 2.666433 2.802145 3.234260 2.666433 3.234260 16 17 18 19 16 H 0.000000 17 S 2.441257 0.000000 18 O 3.569309 1.445164 0.000000 19 O 2.802145 1.444319 2.488679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.4834289 0.7095303 0.6326943 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 342.8737070653 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000082 0.000390 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951585629775E-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=1.42D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.06D-04 Max=7.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.42D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=7.16D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.20D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-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 -0.001479257 -0.000019607 -0.000011724 2 6 -0.000296561 0.000283650 0.000038150 3 6 0.000734421 0.000557443 0.000001288 4 6 0.000734421 0.000557443 -0.000001288 5 6 -0.000296561 0.000283650 -0.000038150 6 6 -0.001479257 -0.000019607 0.000011724 7 1 -0.000202508 -0.000033988 0.000004131 8 1 -0.000025876 0.000022806 0.000003244 9 1 -0.000025876 0.000022806 -0.000003244 10 1 -0.000202508 -0.000033988 -0.000004131 11 6 0.001173584 0.000781993 0.000132579 12 1 0.000121024 0.000095603 0.000089755 13 1 0.000151003 0.000101360 -0.000041954 14 6 0.001173584 0.000781993 -0.000132579 15 1 0.000151003 0.000101360 0.000041954 16 1 0.000121024 0.000095603 -0.000089755 17 16 0.000576075 -0.000719447 0.000000000 18 8 0.001353409 -0.002658980 0.000000000 19 8 -0.002281144 -0.000200093 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002658980 RMS 0.000670759 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 = 0.005127905 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 = 11.72183 # 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 -1.225648 2.819589 -0.697371 2 6 0 -0.927894 1.648503 -1.412297 3 6 0 -0.606689 0.491261 -0.711903 4 6 0 -0.606689 0.491261 0.711903 5 6 0 -0.927894 1.648503 1.412297 6 6 0 -1.225648 2.819589 0.697371 7 1 0 -1.449689 3.736389 -1.241690 8 1 0 -0.927350 1.656224 -2.500479 9 1 0 -0.927350 1.656224 2.500479 10 1 0 -1.449689 3.736389 1.241690 11 6 0 -0.116167 -0.779983 1.323541 12 1 0 -0.945922 -1.442386 1.637040 13 1 0 0.460887 -0.608433 2.251796 14 6 0 -0.116167 -0.779983 -1.323541 15 1 0 0.460887 -0.608433 -2.251796 16 1 0 -0.945922 -1.442386 -1.637040 17 16 0 0.864211 -1.469524 0.000000 18 8 0 2.166536 -0.843088 0.000000 19 8 0 0.782644 -2.911669 0.000000 --------------------------------------------------------------------- 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 2.791106 2.440206 1.423805 0.000000 5 C 2.431213 2.824594 2.440206 1.390299 0.000000 6 C 1.394741 2.431213 2.791106 2.409238 1.404001 7 H 1.089496 2.158853 3.394433 3.880467 3.416897 8 H 2.166472 1.088210 2.158464 3.432107 3.912784 9 H 3.415940 3.912784 3.432107 2.158464 1.088210 10 H 2.156542 3.416897 3.880467 3.394433 2.158853 11 C 4.274570 3.747166 2.449429 1.493578 2.562093 12 H 4.867459 4.341932 3.061308 2.170242 3.099102 13 H 4.826315 4.521952 3.336549 2.172629 2.779790 14 C 3.818371 2.562093 1.493578 2.449429 3.747166 15 H 4.124557 2.779790 2.172629 3.336549 4.521952 16 H 4.373289 3.099102 2.170242 3.061308 4.341932 17 S 4.821860 3.863718 2.552456 2.552456 3.863718 18 O 5.040678 4.216409 3.158808 3.158808 4.216409 19 O 6.112845 5.071064 3.743927 3.743927 5.071064 6 7 8 9 10 6 C 0.000000 7 H 2.156542 0.000000 8 H 3.415940 2.486860 0.000000 9 H 2.166472 4.313207 5.000959 0.000000 10 H 1.089496 2.483380 4.313207 2.486860 0.000000 11 C 3.818371 5.362490 4.606110 2.824590 4.709840 12 H 4.373289 5.946477 5.169217 3.216716 5.218218 13 H 4.124557 5.893405 5.444263 2.667905 4.852638 14 C 4.274570 4.709840 2.824590 4.606110 5.362490 15 H 4.826315 4.852638 2.667905 5.444263 5.893405 16 H 4.867459 5.218218 3.216716 5.169217 5.946477 17 S 4.821860 5.830734 4.385475 4.385475 5.830734 18 O 5.040678 5.965776 4.697987 4.697987 5.965776 19 O 6.112845 7.121922 5.481070 5.481070 7.121922 11 12 13 14 15 11 C 0.000000 12 H 1.107047 0.000000 13 H 1.106381 1.747144 0.000000 14 C 2.647081 3.145204 3.625666 0.000000 15 H 3.625666 4.218725 4.503593 1.106381 0.000000 16 H 3.145204 3.274081 4.218725 1.107047 1.747144 17 S 1.785600 2.440741 2.444327 1.785600 2.444327 18 O 2.639408 3.567415 2.834588 2.639408 2.834588 19 O 2.665278 2.797612 3.237130 2.665278 3.237130 16 17 18 19 16 H 0.000000 17 S 2.440741 0.000000 18 O 3.567415 1.445155 0.000000 19 O 2.797612 1.444450 2.488812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.4858496 0.7079430 0.6311500 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 342.7847465505 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000091 0.000388 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954980394308E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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=1.42D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.03D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.23D-06 Max=7.43D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=7.15D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.20D-08 Max=1.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-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 -0.001421186 -0.000034968 -0.000011755 2 6 -0.000286978 0.000266187 0.000037334 3 6 0.000705841 0.000537107 0.000000921 4 6 0.000705841 0.000537107 -0.000000921 5 6 -0.000286978 0.000266187 -0.000037334 6 6 -0.001421186 -0.000034968 0.000011755 7 1 -0.000194206 -0.000034949 0.000004090 8 1 -0.000025062 0.000021328 0.000003178 9 1 -0.000025062 0.000021328 -0.000003178 10 1 -0.000194206 -0.000034949 -0.000004090 11 6 0.001143938 0.000759967 0.000128326 12 1 0.000119633 0.000093243 0.000087326 13 1 0.000146882 0.000098754 -0.000042437 14 6 0.001143938 0.000759967 -0.000128326 15 1 0.000146882 0.000098754 0.000042437 16 1 0.000119633 0.000093243 -0.000087326 17 16 0.000551502 -0.000677723 0.000000000 18 8 0.001284398 -0.002580206 0.000000000 19 8 -0.002213622 -0.000155409 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002580206 RMS 0.000647974 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005349645 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 = 11.96614 # 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 -1.236847 2.819338 -0.697383 2 6 0 -0.930150 1.650523 -1.412160 3 6 0 -0.601087 0.495348 -0.711815 4 6 0 -0.601087 0.495348 0.711815 5 6 0 -0.930150 1.650523 1.412160 6 6 0 -1.236847 2.819338 0.697383 7 1 0 -1.468177 3.734308 -1.241728 8 1 0 -0.929703 1.658175 -2.500352 9 1 0 -0.929703 1.658175 2.500352 10 1 0 -1.468177 3.734308 1.241728 11 6 0 -0.107129 -0.773910 1.324512 12 1 0 -0.935653 -1.434381 1.645701 13 1 0 0.475361 -0.598871 2.248868 14 6 0 -0.107129 -0.773910 -1.324512 15 1 0 0.475361 -0.598871 -2.248868 16 1 0 -0.935653 -1.434381 -1.645701 17 16 0 0.865743 -1.471431 0.000000 18 8 0 2.174352 -0.858243 0.000000 19 8 0 0.769496 -2.912799 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403958 0.000000 3 C 2.409425 1.390393 0.000000 4 C 2.791229 2.440079 1.423631 0.000000 5 C 2.431124 2.824321 2.440079 1.390393 0.000000 6 C 1.394766 2.431124 2.791229 2.409425 1.403958 7 H 1.089493 2.158861 3.394630 3.880597 3.416834 8 H 2.166411 1.088219 2.158476 3.431935 3.912520 9 H 3.415867 3.912520 3.431935 2.158476 1.088219 10 H 2.156579 3.416834 3.880597 3.394630 2.158861 11 C 4.275015 3.747615 2.449825 1.493455 2.561820 12 H 4.865684 4.343636 3.064909 2.169776 3.093736 13 H 4.826614 4.520880 3.334921 2.172231 2.781243 14 C 3.818506 2.561820 1.493455 2.449825 3.747615 15 H 4.125883 2.781243 2.172231 3.334921 4.520880 16 H 4.368541 3.093736 2.169776 3.064909 4.343636 17 S 4.828864 3.868595 2.554701 2.554701 3.868595 18 O 5.064309 4.233915 3.168904 3.168904 4.233915 19 O 6.113031 5.070197 3.741744 3.741744 5.070197 6 7 8 9 10 6 C 0.000000 7 H 2.156579 0.000000 8 H 3.415867 2.486849 0.000000 9 H 2.166411 4.313171 5.000705 0.000000 10 H 1.089493 2.483456 4.313171 2.486849 0.000000 11 C 3.818506 5.363028 4.606653 2.823874 4.709919 12 H 4.368541 5.944423 5.172397 3.208484 5.211729 13 H 4.125883 5.893898 5.442752 2.670525 4.854700 14 C 4.275015 4.709919 2.823874 4.606653 5.363028 15 H 4.826614 4.854700 2.670525 5.442752 5.893898 16 H 4.865684 5.211729 3.208484 5.172397 5.944423 17 S 4.828864 5.838561 4.389741 4.389741 5.838561 18 O 5.064309 5.991780 4.713733 4.713733 5.991780 19 O 6.113031 7.122717 5.480223 5.480223 7.122717 11 12 13 14 15 11 C 0.000000 12 H 1.107174 0.000000 13 H 1.106511 1.747240 0.000000 14 C 2.649024 3.153543 3.624773 0.000000 15 H 3.624773 4.225719 4.497735 1.106511 0.000000 16 H 3.153543 3.291401 4.225719 1.107174 1.747240 17 S 1.785315 2.440232 2.443597 1.785315 2.443597 18 O 2.639432 3.565444 2.830415 2.639432 2.830415 19 O 2.664141 2.793131 3.240090 2.664141 3.240090 16 17 18 19 16 H 0.000000 17 S 2.440232 0.000000 18 O 3.565444 1.445149 0.000000 19 O 2.793131 1.444577 2.488940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.4881807 0.7063955 0.6296453 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 342.6978628687 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000101 0.000385 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958261282925E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-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=1.42D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.99D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=4.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.43D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=7.14D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.19D-08 Max=1.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.40D-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 -0.001364581 -0.000049163 -0.000011678 2 6 -0.000277308 0.000249290 0.000036524 3 6 0.000678099 0.000517210 0.000000443 4 6 0.000678099 0.000517210 -0.000000443 5 6 -0.000277308 0.000249290 -0.000036524 6 6 -0.001364581 -0.000049163 0.000011678 7 1 -0.000186133 -0.000035795 0.000004052 8 1 -0.000024232 0.000019913 0.000003113 9 1 -0.000024232 0.000019913 -0.000003113 10 1 -0.000186133 -0.000035795 -0.000004052 11 6 0.001114215 0.000737963 0.000124016 12 1 0.000118166 0.000090915 0.000084847 13 1 0.000142712 0.000096107 -0.000042885 14 6 0.001114215 0.000737963 -0.000124016 15 1 0.000142712 0.000096107 0.000042885 16 1 0.000118166 0.000090915 -0.000084847 17 16 0.000527410 -0.000637844 0.000000000 18 8 0.001216984 -0.002501879 0.000000000 19 8 -0.002146269 -0.000113157 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002501879 RMS 0.000625593 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005586687 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 = 12.21045 # 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 -1.247978 2.818965 -0.697396 2 6 0 -0.932405 1.652478 -1.412025 3 6 0 -0.595515 0.499417 -0.711728 4 6 0 -0.595515 0.499417 0.711728 5 6 0 -0.932405 1.652478 1.412025 6 6 0 -1.247978 2.818965 0.697396 7 1 0 -1.486539 3.732059 -1.241765 8 1 0 -0.932056 1.660058 -2.500227 9 1 0 -0.932056 1.660058 2.500227 10 1 0 -1.486539 3.732059 1.241765 11 6 0 -0.098020 -0.767805 1.325481 12 1 0 -0.925199 -1.426342 1.654443 13 1 0 0.489962 -0.589223 2.245828 14 6 0 -0.098020 -0.767805 -1.325481 15 1 0 0.489962 -0.589223 -2.245828 16 1 0 -0.925199 -1.426342 -1.654443 17 16 0 0.867255 -1.473283 0.000000 18 8 0 2.182036 -0.873447 0.000000 19 8 0 0.756298 -2.913718 0.000000 --------------------------------------------------------------------- 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 1.089490 2.158867 3.394824 3.880726 3.416771 8 H 2.166350 1.088228 2.158489 3.431764 3.912260 9 H 3.415796 3.912260 3.431764 2.158489 1.088228 10 H 2.156617 3.416771 3.880726 3.394824 2.158867 11 C 4.275436 3.748054 2.450220 1.493334 2.561534 12 H 4.863946 4.345390 3.068551 2.169321 3.088357 13 H 4.826878 4.519761 3.333247 2.171833 2.782729 14 C 3.818614 2.561534 1.493334 2.450220 3.748054 15 H 4.127205 2.782729 2.171833 3.333247 4.519761 16 H 4.363801 3.088357 2.169321 3.068551 4.345390 17 S 4.835697 3.873367 2.556912 2.556912 3.873367 18 O 5.087756 4.251336 3.179010 3.179010 4.251336 19 O 6.112866 5.069090 3.739445 3.739445 5.069090 6 7 8 9 10 6 C 0.000000 7 H 2.156617 0.000000 8 H 3.415796 2.486838 0.000000 9 H 2.166350 4.313136 5.000454 0.000000 10 H 1.089490 2.483530 4.313136 2.486838 0.000000 11 C 3.818614 5.363535 4.607188 2.823148 4.709964 12 H 4.363801 5.942409 5.175635 3.200198 5.205238 13 H 4.127205 5.894348 5.441180 2.673223 4.856766 14 C 4.275436 4.709964 2.823148 4.607188 5.363535 15 H 4.826878 4.856766 2.673223 5.441180 5.894348 16 H 4.863946 5.205238 3.200198 5.175635 5.942409 17 S 4.835697 5.846187 4.393914 4.393914 5.846187 18 O 5.087756 6.017566 4.729414 4.729414 6.017566 19 O 6.112866 7.123106 5.479152 5.479152 7.123106 11 12 13 14 15 11 C 0.000000 12 H 1.107300 0.000000 13 H 1.106640 1.747337 0.000000 14 C 2.650962 3.161937 3.623791 0.000000 15 H 3.623791 4.232678 4.491656 1.106640 0.000000 16 H 3.161937 3.308886 4.232678 1.107300 1.747337 17 S 1.785036 2.439729 2.442878 1.785036 2.442878 18 O 2.639453 3.563395 2.826241 2.639453 2.826241 19 O 2.663025 2.788710 3.243139 2.663025 3.243139 16 17 18 19 16 H 0.000000 17 S 2.439729 0.000000 18 O 3.563395 1.445148 0.000000 19 O 2.788710 1.444702 2.489063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.4904243 0.7048878 0.6281800 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 342.6130625884 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000110 0.000383 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961430243253E-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=1.42D-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=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.96D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=7.13D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.19D-08 Max=1.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.34D-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 -0.001309385 -0.000062311 -0.000011634 2 6 -0.000267636 0.000233094 0.000035724 3 6 0.000651164 0.000497669 0.000000000 4 6 0.000651164 0.000497669 0.000000000 5 6 -0.000267636 0.000233094 -0.000035724 6 6 -0.001309385 -0.000062311 0.000011634 7 1 -0.000178281 -0.000036528 0.000004014 8 1 -0.000023392 0.000018558 0.000003049 9 1 -0.000023392 0.000018558 -0.000003049 10 1 -0.000178281 -0.000036528 -0.000004014 11 6 0.001084435 0.000716013 0.000119674 12 1 0.000116628 0.000088624 0.000082318 13 1 0.000138503 0.000093426 -0.000043294 14 6 0.001084435 0.000716013 -0.000119674 15 1 0.000138503 0.000093426 0.000043294 16 1 0.000116628 0.000088624 -0.000082318 17 16 0.000503854 -0.000599716 0.000000000 18 8 0.001151250 -0.002424067 0.000000000 19 8 -0.002079178 -0.000073307 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002424067 RMS 0.000603620 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005839488 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 = 12.45476 # 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 -1.259040 2.818470 -0.697410 2 6 0 -0.934658 1.654368 -1.411892 3 6 0 -0.589970 0.503468 -0.711642 4 6 0 -0.589970 0.503468 0.711642 5 6 0 -0.934658 1.654368 1.411892 6 6 0 -1.259040 2.818470 0.697410 7 1 0 -1.504773 3.729643 -1.241801 8 1 0 -0.934408 1.661874 -2.500103 9 1 0 -0.934408 1.661874 2.500103 10 1 0 -1.504773 3.729643 1.241801 11 6 0 -0.088840 -0.761668 1.326446 12 1 0 -0.914561 -1.418270 1.663264 13 1 0 0.504687 -0.579492 2.242675 14 6 0 -0.088840 -0.761668 -1.326446 15 1 0 0.504687 -0.579492 -2.242675 16 1 0 -0.914561 -1.418270 -1.663264 17 16 0 0.868746 -1.475078 0.000000 18 8 0 2.189584 -0.888698 0.000000 19 8 0 0.743055 -2.914425 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403867 0.000000 3 C 2.409791 1.390586 0.000000 4 C 2.791472 2.439831 1.423283 0.000000 5 C 2.430949 2.823784 2.439831 1.390586 0.000000 6 C 1.394820 2.430949 2.791472 2.409791 1.403867 7 H 1.089488 2.158873 3.395017 3.880852 3.416707 8 H 2.166288 1.088237 2.158503 3.431595 3.912002 9 H 3.415727 3.912002 3.431595 2.158503 1.088237 10 H 2.156655 3.416707 3.880852 3.395017 2.158873 11 C 4.275834 3.748485 2.450613 1.493214 2.561238 12 H 4.862244 4.347193 3.072232 2.168876 3.082968 13 H 4.827109 4.518596 3.331526 2.171438 2.784250 14 C 3.818697 2.561238 1.493214 2.450613 3.748485 15 H 4.128526 2.784250 2.171438 3.331526 4.518596 16 H 4.359072 3.082968 2.168876 3.072232 4.347193 17 S 4.842356 3.878033 2.559088 2.559088 3.878033 18 O 5.111016 4.268666 3.189119 3.189119 4.268666 19 O 6.112352 5.067744 3.737029 3.737029 5.067744 6 7 8 9 10 6 C 0.000000 7 H 2.156655 0.000000 8 H 3.415727 2.486827 0.000000 9 H 2.166288 4.313101 5.000206 0.000000 10 H 1.089488 2.483603 4.313101 2.486827 0.000000 11 C 3.818697 5.364014 4.607713 2.822412 4.709980 12 H 4.359072 5.940435 5.178928 3.191861 5.198749 13 H 4.128526 5.894757 5.439546 2.676002 4.858840 14 C 4.275834 4.709980 2.822412 4.607713 5.364014 15 H 4.827109 4.858840 2.676002 5.439546 5.894757 16 H 4.862244 5.198749 3.191861 5.178928 5.940435 17 S 4.842356 5.853614 4.397993 4.397993 5.853614 18 O 5.111016 6.043130 4.745024 4.745024 6.043130 19 O 6.112352 7.123092 5.477856 5.477856 7.123092 11 12 13 14 15 11 C 0.000000 12 H 1.107424 0.000000 13 H 1.106769 1.747435 0.000000 14 C 2.652893 3.170380 3.622719 0.000000 15 H 3.622719 4.239595 4.485350 1.106769 0.000000 16 H 3.170380 3.326527 4.239595 1.107424 1.747435 17 S 1.784764 2.439233 2.442172 1.784764 2.442172 18 O 2.639472 3.561265 2.822070 2.639472 2.822070 19 O 2.661929 2.784352 3.246278 2.661929 3.246278 16 17 18 19 16 H 0.000000 17 S 2.439233 0.000000 18 O 3.561265 1.445149 0.000000 19 O 2.784352 1.444824 2.489180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.4925824 0.7034196 0.6267539 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 342.5303509354 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000120 0.000380 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964489223709E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-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=1.42D-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=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.92D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.12D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=4.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=7.12D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.18D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.27D-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 -0.001255573 -0.000074415 -0.000011575 2 6 -0.000257986 0.000217533 0.000034933 3 6 0.000624993 0.000478509 -0.000000456 4 6 0.000624993 0.000478509 0.000000456 5 6 -0.000257986 0.000217533 -0.000034933 6 6 -0.001255573 -0.000074415 0.000011575 7 1 -0.000170642 -0.000037151 0.000003978 8 1 -0.000022548 0.000017261 0.000002986 9 1 -0.000022548 0.000017261 -0.000002986 10 1 -0.000170642 -0.000037151 -0.000003978 11 6 0.001054626 0.000694138 0.000115307 12 1 0.000115024 0.000086367 0.000079745 13 1 0.000134260 0.000090715 -0.000043665 14 6 0.001054626 0.000694138 -0.000115307 15 1 0.000134260 0.000090715 0.000043665 16 1 0.000115024 0.000086367 -0.000079745 17 16 0.000480868 -0.000563273 0.000000000 18 8 0.001087251 -0.002346834 0.000000000 19 8 -0.002012426 -0.000035806 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002346834 RMS 0.000582054 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 = 0.006109422 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 = 12.69907 # 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 -1.270035 2.817854 -0.697424 2 6 0 -0.936907 1.656192 -1.411760 3 6 0 -0.584452 0.507501 -0.711555 4 6 0 -0.584452 0.507501 0.711555 5 6 0 -0.936907 1.656192 1.411760 6 6 0 -1.270035 2.817854 0.697424 7 1 0 -1.522883 3.727063 -1.241837 8 1 0 -0.936756 1.663621 -2.499980 9 1 0 -0.936756 1.663621 2.499980 10 1 0 -1.522883 3.727063 1.241837 11 6 0 -0.079590 -0.755501 1.327407 12 1 0 -0.903739 -1.410163 1.672159 13 1 0 0.519532 -0.569682 2.239406 14 6 0 -0.079590 -0.755501 -1.327407 15 1 0 0.519532 -0.569682 -2.239406 16 1 0 -0.903739 -1.410163 -1.672159 17 16 0 0.870214 -1.476819 0.000000 18 8 0 2.196993 -0.903994 0.000000 19 8 0 0.729767 -2.914919 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403819 0.000000 3 C 2.409970 1.390685 0.000000 4 C 2.791591 2.439710 1.423111 0.000000 5 C 2.430862 2.823520 2.439710 1.390685 0.000000 6 C 1.394848 2.430862 2.791591 2.409970 1.403819 7 H 1.089485 2.158876 3.395207 3.880976 3.416643 8 H 2.166227 1.088245 2.158517 3.431427 3.911747 9 H 3.415659 3.911747 3.431427 2.158517 1.088245 10 H 2.156693 3.416643 3.880976 3.395207 2.158876 11 C 4.276210 3.748906 2.451005 1.493095 2.560932 12 H 4.860579 4.349045 3.075951 2.168442 3.077571 13 H 4.827310 4.517383 3.329757 2.171044 2.785809 14 C 3.818757 2.560932 1.493095 2.451005 3.748906 15 H 4.129850 2.785809 2.171044 3.329757 4.517383 16 H 4.354356 3.077571 2.168442 3.075951 4.349045 17 S 4.848844 3.882592 2.561229 2.561229 3.882592 18 O 5.134086 4.285901 3.199229 3.199229 4.285901 19 O 6.111489 5.066156 3.734494 3.734494 5.066156 6 7 8 9 10 6 C 0.000000 7 H 2.156693 0.000000 8 H 3.415659 2.486818 0.000000 9 H 2.166227 4.313066 4.999960 0.000000 10 H 1.089485 2.483674 4.313066 2.486818 0.000000 11 C 3.818757 5.364466 4.608229 2.821669 4.709968 12 H 4.354356 5.938502 5.182276 3.183477 5.192264 13 H 4.129850 5.895128 5.437849 2.678864 4.860928 14 C 4.276210 4.709968 2.821669 4.608229 5.364466 15 H 4.827310 4.860928 2.678864 5.437849 5.895128 16 H 4.860579 5.192264 3.183477 5.182276 5.938502 17 S 4.848844 5.860842 4.401978 4.401978 5.860842 18 O 5.134086 6.068469 4.760560 4.760560 6.068469 19 O 6.111489 7.122676 5.476334 5.476334 7.122676 11 12 13 14 15 11 C 0.000000 12 H 1.107546 0.000000 13 H 1.106896 1.747535 0.000000 14 C 2.654814 3.178868 3.621551 0.000000 15 H 3.621551 4.246464 4.478813 1.106896 0.000000 16 H 3.178868 3.344318 4.246464 1.107546 1.747535 17 S 1.784499 2.438744 2.441479 1.784499 2.441479 18 O 2.639486 3.559053 2.817903 2.639486 2.817903 19 O 2.660856 2.780063 3.249504 2.660856 3.249504 16 17 18 19 16 H 0.000000 17 S 2.438744 0.000000 18 O 3.559053 1.445154 0.000000 19 O 2.780063 1.444942 2.489292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.4946570 0.7019910 0.6253666 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 342.4497323966 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000129 0.000378 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967440171503E-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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.89D-04 Max=7.30D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.50D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.09D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=7.11D-08 Max=6.71D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.21D-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 -0.001203117 -0.000085514 -0.000011510 2 6 -0.000248392 0.000202601 0.000034152 3 6 0.000599556 0.000459727 -0.000000916 4 6 0.000599556 0.000459727 0.000000916 5 6 -0.000248392 0.000202601 -0.000034152 6 6 -0.001203117 -0.000085514 0.000011510 7 1 -0.000163212 -0.000037667 0.000003943 8 1 -0.000021704 0.000016020 0.000002923 9 1 -0.000021704 0.000016020 -0.000002923 10 1 -0.000163212 -0.000037667 -0.000003943 11 6 0.001024814 0.000672360 0.000110927 12 1 0.000113357 0.000084144 0.000077132 13 1 0.000129986 0.000087979 -0.000043996 14 6 0.001024814 0.000672360 -0.000110927 15 1 0.000129986 0.000087979 0.000043996 16 1 0.000113357 0.000084144 -0.000077132 17 16 0.000458473 -0.000528456 0.000000000 18 8 0.001025032 -0.002270238 0.000000000 19 8 -0.001946078 -0.000000606 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002270238 RMS 0.000560896 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 = 0.006397562 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 = 12.94338 # 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 -1.280961 2.817117 -0.697439 2 6 0 -0.939152 1.657951 -1.411630 3 6 0 -0.578960 0.511514 -0.711470 4 6 0 -0.578960 0.511514 0.711470 5 6 0 -0.939152 1.657951 1.411630 6 6 0 -1.280961 2.817117 0.697439 7 1 0 -1.540868 3.724319 -1.241872 8 1 0 -0.939100 1.665299 -2.499859 9 1 0 -0.939100 1.665299 2.499859 10 1 0 -1.540868 3.724319 1.241872 11 6 0 -0.070271 -0.749305 1.328361 12 1 0 -0.892734 -1.402021 1.681126 13 1 0 0.534494 -0.559794 2.236020 14 6 0 -0.070271 -0.749305 -1.328361 15 1 0 0.534494 -0.559794 -2.236020 16 1 0 -0.892734 -1.402021 -1.681126 17 16 0 0.871661 -1.478505 0.000000 18 8 0 2.204259 -0.919332 0.000000 19 8 0 0.716438 -2.915201 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403770 0.000000 3 C 2.410147 1.390784 0.000000 4 C 2.791708 2.439592 1.422939 0.000000 5 C 2.430776 2.823260 2.439592 1.390784 0.000000 6 C 1.394878 2.430776 2.791708 2.410147 1.403770 7 H 1.089483 2.158879 3.395395 3.881098 3.416579 8 H 2.166165 1.088254 2.158531 3.431261 3.911496 9 H 3.415592 3.911496 3.431261 2.158531 1.088254 10 H 2.156732 3.416579 3.881098 3.395395 2.158879 11 C 4.276565 3.749318 2.451395 1.492978 2.560618 12 H 4.858953 4.350945 3.079705 2.168019 3.072167 13 H 4.827483 4.516124 3.327938 2.170653 2.787407 14 C 3.818796 2.560618 1.492978 2.451395 3.749318 15 H 4.131179 2.787407 2.170653 3.327938 4.516124 16 H 4.349654 3.072167 2.168019 3.079705 4.350945 17 S 4.855160 3.887042 2.563332 2.563332 3.887042 18 O 5.156960 4.303036 3.209333 3.209333 4.303036 19 O 6.110278 5.064326 3.731839 3.731839 5.064326 6 7 8 9 10 6 C 0.000000 7 H 2.156732 0.000000 8 H 3.415592 2.486809 0.000000 9 H 2.166165 4.313031 4.999718 0.000000 10 H 1.089483 2.483743 4.313031 2.486809 0.000000 11 C 3.818796 5.364891 4.608736 2.820919 4.709930 12 H 4.349654 5.936611 5.185677 3.175048 5.185787 13 H 4.131179 5.895462 5.436089 2.681814 4.863032 14 C 4.276565 4.709930 2.820919 4.608736 5.364891 15 H 4.827483 4.863032 2.681814 5.436089 5.895462 16 H 4.858953 5.185787 3.175048 5.185677 5.936611 17 S 4.855160 5.867872 4.405866 4.405866 5.867872 18 O 5.156960 6.093580 4.776015 4.776015 6.093580 19 O 6.110278 7.121861 5.474585 5.474585 7.121861 11 12 13 14 15 11 C 0.000000 12 H 1.107667 0.000000 13 H 1.107023 1.747636 0.000000 14 C 2.656723 3.187397 3.620286 0.000000 15 H 3.620286 4.253276 4.472040 1.107023 0.000000 16 H 3.187397 3.362252 4.253276 1.107667 1.747636 17 S 1.784240 2.438262 2.440798 1.784240 2.440798 18 O 2.639496 3.556759 2.813746 2.639496 2.813746 19 O 2.659805 2.775848 3.252819 2.659805 3.252819 16 17 18 19 16 H 0.000000 17 S 2.438262 0.000000 18 O 3.556759 1.445162 0.000000 19 O 2.775848 1.445057 2.489399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.4966497 0.7006017 0.6240180 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 342.3712108332 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000138 0.000375 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970285030971E-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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.85D-04 Max=7.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.50D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.06D-06 Max=7.46D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=7.10D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.14D-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 -0.001151996 -0.000095639 -0.000011436 2 6 -0.000238876 0.000188285 0.000033382 3 6 0.000574827 0.000441326 -0.000001379 4 6 0.000574827 0.000441326 0.000001379 5 6 -0.000238876 0.000188285 -0.000033382 6 6 -0.001151996 -0.000095639 0.000011436 7 1 -0.000155985 -0.000038082 0.000003909 8 1 -0.000020865 0.000014835 0.000002862 9 1 -0.000020865 0.000014835 -0.000002862 10 1 -0.000155985 -0.000038082 -0.000003909 11 6 0.000995023 0.000650698 0.000106543 12 1 0.000111631 0.000081953 0.000074484 13 1 0.000125687 0.000085221 -0.000044286 14 6 0.000995023 0.000650698 -0.000106543 15 1 0.000125687 0.000085221 0.000044286 16 1 0.000111631 0.000081953 -0.000074484 17 16 0.000436681 -0.000495221 0.000000000 18 8 0.000964623 -0.002194325 0.000000000 19 8 -0.001880197 0.000032350 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194325 RMS 0.000540145 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 = 0.006705386 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 = 13.18769 # 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 -1.291819 2.816260 -0.697455 2 6 0 -0.941390 1.659643 -1.411502 3 6 0 -0.573494 0.515507 -0.711385 4 6 0 -0.573494 0.515507 0.711385 5 6 0 -0.941390 1.659643 1.411502 6 6 0 -1.291819 2.816260 0.697455 7 1 0 -1.558729 3.721412 -1.241905 8 1 0 -0.941437 1.666909 -2.499740 9 1 0 -0.941437 1.666909 2.499740 10 1 0 -1.558729 3.721412 1.241905 11 6 0 -0.060885 -0.743080 1.329309 12 1 0 -0.881545 -1.393844 1.690160 13 1 0 0.549569 -0.549831 2.232513 14 6 0 -0.060885 -0.743080 -1.329309 15 1 0 0.549569 -0.549831 -2.232513 16 1 0 -0.881545 -1.393844 -1.690160 17 16 0 0.873085 -1.480137 0.000000 18 8 0 2.211380 -0.934710 0.000000 19 8 0 0.703070 -2.915269 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403719 0.000000 3 C 2.410321 1.390884 0.000000 4 C 2.791824 2.439475 1.422769 0.000000 5 C 2.430692 2.823004 2.439475 1.390884 0.000000 6 C 1.394909 2.430692 2.791824 2.410321 1.403719 7 H 1.089480 2.158880 3.395580 3.881218 3.416514 8 H 2.166104 1.088262 2.158547 3.431097 3.911249 9 H 3.415527 3.911249 3.431097 2.158547 1.088262 10 H 2.156770 3.416514 3.881218 3.395580 2.158880 11 C 4.276899 3.749721 2.451783 1.492863 2.560297 12 H 4.857366 4.352892 3.083494 2.167607 3.066759 13 H 4.827628 4.514818 3.326071 2.170265 2.789049 14 C 3.818814 2.560297 1.492863 2.451783 3.749721 15 H 4.132516 2.789049 2.170265 3.326071 4.514818 16 H 4.344970 3.066759 2.167607 3.083494 4.352892 17 S 4.861304 3.891384 2.565395 2.565395 3.891384 18 O 5.179635 4.320065 3.219428 3.219428 4.320065 19 O 6.108719 5.062253 3.729063 3.729063 5.062253 6 7 8 9 10 6 C 0.000000 7 H 2.156770 0.000000 8 H 3.415527 2.486801 0.000000 9 H 2.166104 4.312996 4.999480 0.000000 10 H 1.089480 2.483810 4.312996 2.486801 0.000000 11 C 3.818814 5.365293 4.609234 2.820165 4.709869 12 H 4.344970 5.934764 5.189129 3.166578 5.179320 13 H 4.132516 5.895763 5.434267 2.684855 4.865156 14 C 4.276899 4.709869 2.820165 4.609234 5.365293 15 H 4.827628 4.865156 2.684855 5.434267 5.895763 16 H 4.857366 5.179320 3.166578 5.189129 5.934764 17 S 4.861304 5.874705 4.409658 4.409658 5.874705 18 O 5.179635 6.118457 4.791385 4.791385 6.118457 19 O 6.108719 7.120646 5.472610 5.472610 7.120646 11 12 13 14 15 11 C 0.000000 12 H 1.107786 0.000000 13 H 1.107148 1.747739 0.000000 14 C 2.658617 3.195961 3.618919 0.000000 15 H 3.618919 4.260024 4.465026 1.107148 0.000000 16 H 3.195961 3.380320 4.260024 1.107786 1.747739 17 S 1.783988 2.437789 2.440132 1.783988 2.440132 18 O 2.639502 3.554382 2.809602 2.639502 2.809602 19 O 2.658777 2.771711 3.256221 2.658777 3.256221 16 17 18 19 16 H 0.000000 17 S 2.437789 0.000000 18 O 3.554382 1.445172 0.000000 19 O 2.771711 1.445168 2.489501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.4985624 0.6992516 0.6227078 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 342.2947895889 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000147 0.000372 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973025741033E-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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.04D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.82D-04 Max=7.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.50D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.47D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=7.09D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.50D-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 -0.001102192 -0.000104819 -0.000011351 2 6 -0.000229454 0.000174569 0.000032623 3 6 0.000550784 0.000423310 -0.000001849 4 6 0.000550784 0.000423310 0.000001849 5 6 -0.000229454 0.000174569 -0.000032623 6 6 -0.001102192 -0.000104819 0.000011351 7 1 -0.000148957 -0.000038398 0.000003875 8 1 -0.000020032 0.000013703 0.000002802 9 1 -0.000020032 0.000013703 -0.000002802 10 1 -0.000148957 -0.000038398 -0.000003875 11 6 0.000965278 0.000629169 0.000102165 12 1 0.000109848 0.000079794 0.000071804 13 1 0.000121367 0.000082447 -0.000044534 14 6 0.000965278 0.000629169 -0.000102165 15 1 0.000121367 0.000082447 0.000044534 16 1 0.000109848 0.000079794 -0.000071804 17 16 0.000415509 -0.000463500 0.000000000 18 8 0.000906044 -0.002119146 0.000000000 19 8 -0.001814838 0.000063097 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002119146 RMS 0.000519801 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.007034005 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 = 13.43200 # 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 -1.302608 2.815282 -0.697471 2 6 0 -0.943622 1.661267 -1.411376 3 6 0 -0.568052 0.519480 -0.711300 4 6 0 -0.568052 0.519480 0.711300 5 6 0 -0.943622 1.661267 1.411376 6 6 0 -1.302608 2.815282 0.697471 7 1 0 -1.576466 3.718344 -1.241938 8 1 0 -0.943766 1.668451 -2.499623 9 1 0 -0.943766 1.668451 2.499623 10 1 0 -1.576466 3.718344 1.241938 11 6 0 -0.051432 -0.736828 1.330248 12 1 0 -0.870173 -1.385631 1.699258 13 1 0 0.564754 -0.539797 2.228884 14 6 0 -0.051432 -0.736828 -1.330248 15 1 0 0.564754 -0.539797 -2.228884 16 1 0 -0.870173 -1.385631 -1.699258 17 16 0 0.874486 -1.481713 0.000000 18 8 0 2.218353 -0.950125 0.000000 19 8 0 0.689666 -2.915123 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403667 0.000000 3 C 2.410492 1.390984 0.000000 4 C 2.791938 2.439362 1.422600 0.000000 5 C 2.430608 2.822752 2.439362 1.390984 0.000000 6 C 1.394941 2.430608 2.791938 2.410492 1.403667 7 H 1.089478 2.158880 3.395763 3.881336 3.416450 8 H 2.166043 1.088271 2.158562 3.430936 3.911005 9 H 3.415464 3.911005 3.430936 2.158562 1.088271 10 H 2.156809 3.416450 3.881336 3.395763 2.158880 11 C 4.277215 3.750115 2.452167 1.492750 2.559970 12 H 4.855819 4.354885 3.087315 2.167206 3.061349 13 H 4.827748 4.513466 3.324154 2.169879 2.790735 14 C 3.818813 2.559970 1.492750 2.452167 3.750115 15 H 4.133863 2.790735 2.169879 3.324154 4.513466 16 H 4.340305 3.061349 2.167206 3.087315 4.354885 17 S 4.867276 3.895617 2.567419 2.567419 3.895617 18 O 5.202108 4.336985 3.229511 3.229511 4.336985 19 O 6.106813 5.059937 3.726164 3.726164 5.059937 6 7 8 9 10 6 C 0.000000 7 H 2.156809 0.000000 8 H 3.415464 2.486793 0.000000 9 H 2.166043 4.312963 4.999245 0.000000 10 H 1.089478 2.483876 4.312963 2.486793 0.000000 11 C 3.818813 5.365671 4.609722 2.819408 4.709785 12 H 4.340305 5.932962 5.192632 3.158071 5.172866 13 H 4.133863 5.896031 5.432381 2.687990 4.867304 14 C 4.277215 4.709785 2.819408 4.609722 5.365671 15 H 4.827748 4.867304 2.687990 5.432381 5.896031 16 H 4.855819 5.172866 3.158071 5.192632 5.932962 17 S 4.867276 5.881341 4.413353 4.413353 5.881341 18 O 5.202108 6.143098 4.806667 4.806667 6.143098 19 O 6.106813 7.119034 5.470408 5.470408 7.119034 11 12 13 14 15 11 C 0.000000 12 H 1.107903 0.000000 13 H 1.107272 1.747842 0.000000 14 C 2.660496 3.204557 3.617447 0.000000 15 H 3.617447 4.266702 4.457767 1.107272 0.000000 16 H 3.204557 3.398515 4.266702 1.107903 1.747842 17 S 1.783743 2.437323 2.439480 1.783743 2.439480 18 O 2.639504 3.551920 2.805473 2.639504 2.805473 19 O 2.657773 2.767657 3.259708 2.657773 3.259708 16 17 18 19 16 H 0.000000 17 S 2.437323 0.000000 18 O 3.551920 1.445186 0.000000 19 O 2.767657 1.445276 2.489599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.5003969 0.6979406 0.6214359 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 342.2204716105 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000156 0.000370 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975664232952E-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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.04D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.78D-04 Max=7.00D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.50D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.47D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=7.09D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.49D-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 -0.001053684 -0.000113092 -0.000011260 2 6 -0.000220145 0.000161451 0.000031878 3 6 0.000527412 0.000405679 -0.000002319 4 6 0.000527412 0.000405679 0.000002319 5 6 -0.000220145 0.000161451 -0.000031878 6 6 -0.001053684 -0.000113092 0.000011260 7 1 -0.000142125 -0.000038620 0.000003842 8 1 -0.000019208 0.000012624 0.000002742 9 1 -0.000019208 0.000012624 -0.000002742 10 1 -0.000142125 -0.000038620 -0.000003842 11 6 0.000935596 0.000607786 0.000097802 12 1 0.000108010 0.000077666 0.000069097 13 1 0.000117032 0.000079659 -0.000044737 14 6 0.000935596 0.000607786 -0.000097802 15 1 0.000117032 0.000079659 0.000044737 16 1 0.000108010 0.000077666 -0.000069097 17 16 0.000394960 -0.000433260 0.000000000 18 8 0.000849312 -0.002044737 0.000000000 19 8 -0.001750048 0.000091691 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002044737 RMS 0.000499862 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.007385326 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 = 13.67631 # 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 -1.313328 2.814185 -0.697487 2 6 0 -0.945846 1.662825 -1.411252 3 6 0 -0.562634 0.523432 -0.711217 4 6 0 -0.562634 0.523432 0.711217 5 6 0 -0.945846 1.662825 1.411252 6 6 0 -1.313328 2.814185 0.697487 7 1 0 -1.594080 3.715115 -1.241970 8 1 0 -0.946086 1.669923 -2.499507 9 1 0 -0.946086 1.669923 2.499507 10 1 0 -1.594080 3.715115 1.241970 11 6 0 -0.041913 -0.730549 1.331178 12 1 0 -0.858618 -1.377380 1.708415 13 1 0 0.580045 -0.529694 2.225129 14 6 0 -0.041913 -0.730549 -1.331178 15 1 0 0.580045 -0.529694 -2.225129 16 1 0 -0.858618 -1.377380 -1.708415 17 16 0 0.875864 -1.483236 0.000000 18 8 0 2.225175 -0.965575 0.000000 19 8 0 0.676229 -2.914762 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403615 0.000000 3 C 2.410660 1.391085 0.000000 4 C 2.792050 2.439250 1.422434 0.000000 5 C 2.430525 2.822504 2.439250 1.391085 0.000000 6 C 1.394974 2.430525 2.792050 2.410660 1.403615 7 H 1.089476 2.158879 3.395942 3.881451 3.416385 8 H 2.165983 1.088279 2.158578 3.430776 3.910765 9 H 3.415403 3.910765 3.430776 2.158578 1.088279 10 H 2.156847 3.416385 3.881451 3.395942 2.158879 11 C 4.277513 3.750500 2.452548 1.492638 2.559637 12 H 4.854312 4.356923 3.091167 2.166817 3.055939 13 H 4.827844 4.512067 3.322186 2.169498 2.792468 14 C 3.818795 2.559637 1.492638 2.452548 3.750500 15 H 4.135225 2.792468 2.169498 3.322186 4.512067 16 H 4.335661 3.055939 2.166817 3.091167 4.356923 17 S 4.873077 3.899738 2.569401 2.569401 3.899738 18 O 5.224374 4.353791 3.239575 3.239575 4.353791 19 O 6.104561 5.057377 3.723142 3.723142 5.057377 6 7 8 9 10 6 C 0.000000 7 H 2.156847 0.000000 8 H 3.415403 2.486787 0.000000 9 H 2.165983 4.312929 4.999015 0.000000 10 H 1.089476 2.483940 4.312929 2.486787 0.000000 11 C 3.818795 5.366026 4.610200 2.818650 4.709682 12 H 4.335661 5.931204 5.196183 3.149529 5.166429 13 H 4.135225 5.896270 5.430431 2.691222 4.869479 14 C 4.277513 4.709682 2.818650 4.610200 5.366026 15 H 4.827844 4.869479 2.691222 5.430431 5.896270 16 H 4.854312 5.166429 3.149529 5.196183 5.931204 17 S 4.873077 5.887781 4.416950 4.416950 5.887781 18 O 5.224374 6.167500 4.821855 4.821855 6.167500 19 O 6.104561 7.117027 5.467978 5.467978 7.117027 11 12 13 14 15 11 C 0.000000 12 H 1.108019 0.000000 13 H 1.107395 1.747947 0.000000 14 C 2.662356 3.213180 3.615868 0.000000 15 H 3.615868 4.273300 4.450259 1.107395 0.000000 16 H 3.213180 3.416830 4.273300 1.108019 1.747947 17 S 1.783505 2.436866 2.438842 1.783505 2.438842 18 O 2.639501 3.549373 2.801365 2.639501 2.801365 19 O 2.656794 2.763690 3.263281 2.656794 3.263281 16 17 18 19 16 H 0.000000 17 S 2.436866 0.000000 18 O 3.549373 1.445203 0.000000 19 O 2.763690 1.445380 2.489692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.5021548 0.6966686 0.6202020 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 342.1482595571 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000165 0.000367 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978202427684E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.04D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.74D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.98D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=7.08D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.48D-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 -0.001006456 -0.000120485 -0.000011164 2 6 -0.000210960 0.000148920 0.000031146 3 6 0.000504690 0.000388436 -0.000002787 4 6 0.000504690 0.000388436 0.000002787 5 6 -0.000210960 0.000148920 -0.000031146 6 6 -0.001006456 -0.000120485 0.000011164 7 1 -0.000135484 -0.000038753 0.000003810 8 1 -0.000018394 0.000011597 0.000002683 9 1 -0.000018394 0.000011597 -0.000002683 10 1 -0.000135484 -0.000038753 -0.000003810 11 6 0.000905999 0.000586566 0.000093465 12 1 0.000106118 0.000075567 0.000066365 13 1 0.000112684 0.000076860 -0.000044896 14 6 0.000905999 0.000586566 -0.000093465 15 1 0.000112684 0.000076860 0.000044896 16 1 0.000106118 0.000075567 -0.000066365 17 16 0.000375040 -0.000404456 0.000000000 18 8 0.000794438 -0.001971137 0.000000000 19 8 -0.001685873 0.000118176 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001971137 RMS 0.000480324 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.007760956 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 = 13.92062 # 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 -1.323979 2.812969 -0.697504 2 6 0 -0.948061 1.664314 -1.411130 3 6 0 -0.557238 0.527362 -0.711134 4 6 0 -0.557238 0.527362 0.711134 5 6 0 -0.948061 1.664314 1.411130 6 6 0 -1.323979 2.812969 0.697504 7 1 0 -1.611571 3.711727 -1.242001 8 1 0 -0.948396 1.671326 -2.499394 9 1 0 -0.948396 1.671326 2.499394 10 1 0 -1.611571 3.711727 1.242001 11 6 0 -0.032330 -0.724244 1.332098 12 1 0 -0.846881 -1.369093 1.717628 13 1 0 0.595439 -0.519525 2.221249 14 6 0 -0.032330 -0.724244 -1.332098 15 1 0 0.595439 -0.519525 -2.221249 16 1 0 -0.846881 -1.369093 -1.717628 17 16 0 0.877218 -1.484704 0.000000 18 8 0 2.231844 -0.981058 0.000000 19 8 0 0.662760 -2.914187 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403561 0.000000 3 C 2.410825 1.391186 0.000000 4 C 2.792159 2.439141 1.422269 0.000000 5 C 2.430444 2.822260 2.439141 1.391186 0.000000 6 C 1.395007 2.430444 2.792159 2.410825 1.403561 7 H 1.089474 2.158877 3.396119 3.881564 3.416321 8 H 2.165922 1.088287 2.158595 3.430620 3.910530 9 H 3.415343 3.910530 3.430620 2.158595 1.088287 10 H 2.156885 3.416321 3.881564 3.396119 2.158877 11 C 4.277793 3.750876 2.452926 1.492528 2.559301 12 H 4.852847 4.359004 3.095047 2.166440 3.050531 13 H 4.827918 4.510623 3.320167 2.169120 2.794251 14 C 3.818762 2.559301 1.492528 2.452926 3.750876 15 H 4.136602 2.794251 2.169120 3.320167 4.510623 16 H 4.331041 3.050531 2.166440 3.095047 4.359004 17 S 4.878706 3.903748 2.571340 2.571340 3.903748 18 O 5.246430 4.370478 3.249619 3.249619 4.370478 19 O 6.101963 5.054573 3.719995 3.719995 5.054573 6 7 8 9 10 6 C 0.000000 7 H 2.156885 0.000000 8 H 3.415343 2.486780 0.000000 9 H 2.165922 4.312896 4.998788 0.000000 10 H 1.089474 2.484001 4.312896 2.486780 0.000000 11 C 3.818762 5.366361 4.610668 2.817891 4.709561 12 H 4.331041 5.929493 5.199781 3.140957 5.160010 13 H 4.136602 5.896480 5.428418 2.694553 4.871685 14 C 4.277793 4.709561 2.817891 4.610668 5.366361 15 H 4.827918 4.871685 2.694553 5.428418 5.896480 16 H 4.852847 5.160010 3.140957 5.199781 5.929493 17 S 4.878706 5.894026 4.420448 4.420448 5.894026 18 O 5.246430 6.191659 4.836945 4.836945 6.191659 19 O 6.101963 7.114625 5.465320 5.465320 7.114625 11 12 13 14 15 11 C 0.000000 12 H 1.108132 0.000000 13 H 1.107517 1.748052 0.000000 14 C 2.664196 3.221824 3.614177 0.000000 15 H 3.614177 4.279813 4.442498 1.107517 0.000000 16 H 3.221824 3.435255 4.279813 1.108132 1.748052 17 S 1.783273 2.436417 2.438220 1.783273 2.438220 18 O 2.639493 3.546740 2.797281 2.639493 2.797281 19 O 2.655840 2.759814 3.266938 2.655840 3.266938 16 17 18 19 16 H 0.000000 17 S 2.436417 0.000000 18 O 3.546740 1.445223 0.000000 19 O 2.759814 1.445480 2.489781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.5038379 0.6954355 0.6190061 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 342.0781556417 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000174 0.000365 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980642233191E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.03D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.70D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=4.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=7.07D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.48D-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 -0.000960492 -0.000127030 -0.000011058 2 6 -0.000201908 0.000136963 0.000030428 3 6 0.000482604 0.000371586 -0.000003259 4 6 0.000482604 0.000371586 0.000003259 5 6 -0.000201908 0.000136963 -0.000030428 6 6 -0.000960492 -0.000127030 0.000011058 7 1 -0.000129031 -0.000038799 0.000003778 8 1 -0.000017592 0.000010620 0.000002626 9 1 -0.000017592 0.000010620 -0.000002626 10 1 -0.000129031 -0.000038799 -0.000003778 11 6 0.000876505 0.000565519 0.000089159 12 1 0.000104176 0.000073497 0.000063614 13 1 0.000108329 0.000074054 -0.000045007 14 6 0.000876505 0.000565519 -0.000089159 15 1 0.000108329 0.000074054 0.000045007 16 1 0.000104176 0.000073497 -0.000063614 17 16 0.000355747 -0.000377048 0.000000000 18 8 0.000741424 -0.001898377 0.000000000 19 8 -0.001622352 0.000142605 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001898377 RMS 0.000461186 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.008162882 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 = 14.16493 # 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 -1.334560 2.811634 -0.697521 2 6 0 -0.950267 1.665735 -1.411011 3 6 0 -0.551866 0.531269 -0.711053 4 6 0 -0.551866 0.531269 0.711053 5 6 0 -0.950267 1.665735 1.411011 6 6 0 -1.334560 2.811634 0.697521 7 1 0 -1.628939 3.708182 -1.242031 8 1 0 -0.950694 1.672660 -2.499283 9 1 0 -0.950694 1.672660 2.499283 10 1 0 -1.628939 3.708182 1.242031 11 6 0 -0.022684 -0.717915 1.333006 12 1 0 -0.834962 -1.360768 1.726891 13 1 0 0.610930 -0.509292 2.217239 14 6 0 -0.022684 -0.717915 -1.333006 15 1 0 0.610930 -0.509292 -2.217239 16 1 0 -0.834962 -1.360768 -1.726891 17 16 0 0.878548 -1.486119 0.000000 18 8 0 2.238356 -0.996571 0.000000 19 8 0 0.649263 -2.913396 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403507 0.000000 3 C 2.410987 1.391286 0.000000 4 C 2.792267 2.439035 1.422106 0.000000 5 C 2.430364 2.822021 2.439035 1.391286 0.000000 6 C 1.395041 2.430364 2.792267 2.410987 1.403507 7 H 1.089472 2.158874 3.396292 3.881674 3.416257 8 H 2.165863 1.088294 2.158611 3.430465 3.910300 9 H 3.415284 3.910300 3.430465 2.158611 1.088294 10 H 2.156923 3.416257 3.881674 3.396292 2.158874 11 C 4.278057 3.751243 2.453298 1.492421 2.558961 12 H 4.851424 4.361129 3.098955 2.166074 3.045127 13 H 4.827971 4.509133 3.318096 2.168746 2.796084 14 C 3.818714 2.558961 1.492421 2.453298 3.751243 15 H 4.137998 2.796084 2.168746 3.318096 4.509133 16 H 4.326447 3.045127 2.166074 3.098955 4.361129 17 S 4.884164 3.907646 2.573235 2.573235 3.907646 18 O 5.268272 4.387043 3.259637 3.259637 4.387043 19 O 6.099021 5.051523 3.716722 3.716722 5.051523 6 7 8 9 10 6 C 0.000000 7 H 2.156923 0.000000 8 H 3.415284 2.486775 0.000000 9 H 2.165863 4.312864 4.998566 0.000000 10 H 1.089472 2.484061 4.312864 2.486775 0.000000 11 C 3.818714 5.366675 4.611126 2.817135 4.709423 12 H 4.326447 5.927828 5.203424 3.132358 5.153614 13 H 4.137998 5.896664 5.426340 2.697987 4.873924 14 C 4.278057 4.709423 2.817135 4.611126 5.366675 15 H 4.827971 4.873924 2.697987 5.426340 5.896664 16 H 4.851424 5.153614 3.132358 5.203424 5.927828 17 S 4.884164 5.900076 4.423847 4.423847 5.900076 18 O 5.268272 6.215571 4.851933 4.851933 6.215571 19 O 6.099021 7.111831 5.462434 5.462434 7.111831 11 12 13 14 15 11 C 0.000000 12 H 1.108242 0.000000 13 H 1.107637 1.748158 0.000000 14 C 2.666012 3.230484 3.612372 0.000000 15 H 3.612372 4.286232 4.434479 1.107637 0.000000 16 H 3.230484 3.453783 4.286232 1.108242 1.748158 17 S 1.783048 2.435977 2.437614 1.783048 2.437614 18 O 2.639481 3.544020 2.793225 2.639481 2.793225 19 O 2.654911 2.756035 3.270678 2.654911 3.270678 16 17 18 19 16 H 0.000000 17 S 2.435977 0.000000 18 O 3.544020 1.445246 0.000000 19 O 2.756035 1.445576 2.489866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.5054478 0.6942411 0.6178479 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 342.0101618094 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000183 0.000362 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982985541470E-01 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=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.03D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.67D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.96D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=4.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=7.06D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.47D-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 -0.000915772 -0.000132758 -0.000010952 2 6 -0.000192999 0.000125576 0.000029726 3 6 0.000461139 0.000355126 -0.000003724 4 6 0.000461139 0.000355126 0.000003724 5 6 -0.000192999 0.000125576 -0.000029726 6 6 -0.000915772 -0.000132758 0.000010952 7 1 -0.000122762 -0.000038763 0.000003747 8 1 -0.000016803 0.000009692 0.000002570 9 1 -0.000016803 0.000009692 -0.000002570 10 1 -0.000122762 -0.000038763 -0.000003747 11 6 0.000847128 0.000544658 0.000084896 12 1 0.000102184 0.000071456 0.000060847 13 1 0.000103970 0.000071243 -0.000045071 14 6 0.000847128 0.000544658 -0.000084896 15 1 0.000103970 0.000071243 0.000045071 16 1 0.000102184 0.000071456 -0.000060847 17 16 0.000337077 -0.000350995 0.000000000 18 8 0.000690271 -0.001826488 0.000000000 19 8 -0.001559518 0.000165021 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001826488 RMS 0.000442442 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.008593207 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 = 14.40924 # 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 -1.345071 2.810181 -0.697538 2 6 0 -0.952461 1.667088 -1.410894 3 6 0 -0.546515 0.535154 -0.710973 4 6 0 -0.546515 0.535154 0.710973 5 6 0 -0.952461 1.667088 1.410894 6 6 0 -1.345071 2.810181 0.697538 7 1 0 -1.646185 3.704479 -1.242060 8 1 0 -0.952981 1.673924 -2.499174 9 1 0 -0.952981 1.673924 2.499174 10 1 0 -1.646185 3.704479 1.242060 11 6 0 -0.012975 -0.711562 1.333901 12 1 0 -0.822862 -1.352405 1.736202 13 1 0 0.626516 -0.499000 2.213100 14 6 0 -0.012975 -0.711562 -1.333901 15 1 0 0.626516 -0.499000 -2.213100 16 1 0 -0.822862 -1.352405 -1.736202 17 16 0 0.879854 -1.487479 0.000000 18 8 0 2.244711 -1.012112 0.000000 19 8 0 0.635740 -2.912389 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403453 0.000000 3 C 2.411145 1.391386 0.000000 4 C 2.792372 2.438931 1.421946 0.000000 5 C 2.430285 2.821787 2.438931 1.391386 0.000000 6 C 1.395076 2.430285 2.792372 2.411145 1.403453 7 H 1.089470 2.158871 3.396461 3.881782 3.416194 8 H 2.165804 1.088302 2.158628 3.430314 3.910074 9 H 3.415228 3.910074 3.430314 2.158628 1.088302 10 H 2.156960 3.416194 3.881782 3.396461 2.158871 11 C 4.278305 3.751601 2.453666 1.492315 2.558620 12 H 4.850043 4.363295 3.102888 2.165720 3.039730 13 H 4.828006 4.507597 3.315973 2.168377 2.797971 14 C 3.818653 2.558620 1.492315 2.453666 3.751601 15 H 4.139415 2.797971 2.168377 3.315973 4.507597 16 H 4.321880 3.039730 2.165720 3.102888 4.363295 17 S 4.889451 3.911431 2.575084 2.575084 3.911431 18 O 5.289898 4.403481 3.269626 3.269626 4.403481 19 O 6.095734 5.048228 3.713322 3.713322 5.048228 6 7 8 9 10 6 C 0.000000 7 H 2.156960 0.000000 8 H 3.415228 2.486770 0.000000 9 H 2.165804 4.312832 4.998348 0.000000 10 H 1.089470 2.484119 4.312832 2.486770 0.000000 11 C 3.818653 5.366970 4.611574 2.816383 4.709271 12 H 4.321880 5.926212 5.207111 3.123735 5.147244 13 H 4.139415 5.896824 5.424198 2.701526 4.876200 14 C 4.278305 4.709271 2.816383 4.611574 5.366970 15 H 4.828006 4.876200 2.701526 5.424198 5.896824 16 H 4.850043 5.147244 3.123735 5.207111 5.926212 17 S 4.889451 5.905931 4.427146 4.427146 5.905931 18 O 5.289898 6.239232 4.866815 4.866815 6.239232 19 O 6.095734 7.108645 5.459319 5.459319 7.108645 11 12 13 14 15 11 C 0.000000 12 H 1.108351 0.000000 13 H 1.107755 1.748264 0.000000 14 C 2.667803 3.239156 3.610450 0.000000 15 H 3.610450 4.292549 4.426199 1.107755 0.000000 16 H 3.239156 3.472404 4.292549 1.108351 1.748264 17 S 1.782831 2.435546 2.437023 1.782831 2.437023 18 O 2.639464 3.541214 2.789202 2.639464 2.789202 19 O 2.654009 2.752356 3.274499 2.654009 3.274499 16 17 18 19 16 H 0.000000 17 S 2.435546 0.000000 18 O 3.541214 1.445271 0.000000 19 O 2.752356 1.445669 2.489947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.5069863 0.6930853 0.6167272 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 341.9442796833 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000192 0.000359 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985234226129E-01 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=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.02D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.63D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.50D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=7.05D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.15D-08 Max=1.46D-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 -0.000872280 -0.000137697 -0.000010837 2 6 -0.000184237 0.000114744 0.000029039 3 6 0.000440279 0.000339063 -0.000004189 4 6 0.000440279 0.000339063 0.000004189 5 6 -0.000184237 0.000114744 -0.000029039 6 6 -0.000872280 -0.000137697 0.000010837 7 1 -0.000116675 -0.000038649 0.000003717 8 1 -0.000016027 0.000008813 0.000002515 9 1 -0.000016027 0.000008813 -0.000002515 10 1 -0.000116675 -0.000038649 -0.000003717 11 6 0.000817885 0.000523993 0.000080683 12 1 0.000100144 0.000069441 0.000058067 13 1 0.000099612 0.000068430 -0.000045086 14 6 0.000817885 0.000523993 -0.000080683 15 1 0.000099612 0.000068430 0.000045086 16 1 0.000100144 0.000069441 -0.000058067 17 16 0.000319032 -0.000326259 0.000000000 18 8 0.000640971 -0.001755495 0.000000000 19 8 -0.001497404 0.000185477 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001755495 RMS 0.000424090 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.009054511 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 = 14.65355 # 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 -1.355512 2.808610 -0.697555 2 6 0 -0.954645 1.668371 -1.410779 3 6 0 -0.541184 0.539016 -0.710894 4 6 0 -0.541184 0.539016 0.710894 5 6 0 -0.954645 1.668371 1.410779 6 6 0 -1.355512 2.808610 0.697555 7 1 0 -1.663310 3.700621 -1.242088 8 1 0 -0.955254 1.675118 -2.499068 9 1 0 -0.955254 1.675118 2.499068 10 1 0 -1.663310 3.700621 1.242088 11 6 0 -0.003206 -0.705186 1.334783 12 1 0 -0.810581 -1.344004 1.745555 13 1 0 0.642192 -0.488650 2.208827 14 6 0 -0.003206 -0.705186 -1.334783 15 1 0 0.642192 -0.488650 -2.208827 16 1 0 -0.810581 -1.344004 -1.745555 17 16 0 0.881135 -1.488786 0.000000 18 8 0 2.250904 -1.027679 0.000000 19 8 0 0.622193 -2.911166 0.000000 --------------------------------------------------------------------- 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 1.089468 2.158866 3.396627 3.881888 3.416131 8 H 2.165746 1.088309 2.158644 3.430166 3.909853 9 H 3.415173 3.909853 3.430166 2.158644 1.088309 10 H 2.156997 3.416131 3.881888 3.396627 2.158866 11 C 4.278539 3.751949 2.454028 1.492212 2.558278 12 H 4.848704 4.365501 3.106844 2.165378 3.034342 13 H 4.828023 4.506016 3.313797 2.168013 2.799912 14 C 3.818580 2.558278 1.492212 2.454028 3.751949 15 H 4.140856 2.799912 2.168013 3.313797 4.506016 16 H 4.317343 3.034342 2.165378 3.106844 4.365501 17 S 4.894567 3.915102 2.576887 2.576887 3.915102 18 O 5.311302 4.419788 3.279582 3.279582 4.419788 19 O 6.092104 5.044687 3.709794 3.709794 5.044687 6 7 8 9 10 6 C 0.000000 7 H 2.156997 0.000000 8 H 3.415173 2.486766 0.000000 9 H 2.165746 4.312801 4.998135 0.000000 10 H 1.089468 2.484175 4.312801 2.486766 0.000000 11 C 3.818580 5.367248 4.612012 2.815635 4.709106 12 H 4.317343 5.924643 5.210839 3.115093 5.140901 13 H 4.140856 5.896961 5.421992 2.705174 4.878516 14 C 4.278539 4.709106 2.815635 4.612012 5.367248 15 H 4.828023 4.878516 2.705174 5.421992 5.896961 16 H 4.848704 5.140901 3.115093 5.210839 5.924643 17 S 4.894567 5.911593 4.430344 4.430344 5.911593 18 O 5.311302 6.262641 4.881588 4.881588 6.262641 19 O 6.092104 7.105070 5.455976 5.455976 7.105070 11 12 13 14 15 11 C 0.000000 12 H 1.108457 0.000000 13 H 1.107872 1.748371 0.000000 14 C 2.669566 3.247834 3.608407 0.000000 15 H 3.608407 4.298758 4.417655 1.107872 0.000000 16 H 3.247834 3.491110 4.298758 1.108457 1.748371 17 S 1.782620 2.435124 2.436449 1.782620 2.436449 18 O 2.639443 3.538321 2.785216 2.639443 2.785216 19 O 2.653133 2.748782 3.278399 2.653133 3.278399 16 17 18 19 16 H 0.000000 17 S 2.435124 0.000000 18 O 3.538321 1.445298 0.000000 19 O 2.748782 1.445757 2.490024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.5084550 0.6919680 0.6156439 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 341.8805106070 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000201 0.000356 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987390139053E-01 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=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.02D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.59D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.93D-06 Max=7.50D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=4.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=7.05D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.15D-08 Max=1.45D-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 -0.000829994 -0.000141880 -0.000010722 2 6 -0.000175632 0.000104465 0.000028370 3 6 0.000420010 0.000323393 -0.000004647 4 6 0.000420010 0.000323393 0.000004647 5 6 -0.000175632 0.000104465 -0.000028370 6 6 -0.000829994 -0.000141880 0.000010722 7 1 -0.000110765 -0.000038460 0.000003687 8 1 -0.000015266 0.000007981 0.000002462 9 1 -0.000015266 0.000007981 -0.000002462 10 1 -0.000110765 -0.000038460 -0.000003687 11 6 0.000788788 0.000503532 0.000076528 12 1 0.000098057 0.000067452 0.000055278 13 1 0.000095258 0.000065618 -0.000045050 14 6 0.000788788 0.000503532 -0.000076528 15 1 0.000095258 0.000065618 0.000045050 16 1 0.000098057 0.000067452 -0.000055278 17 16 0.000301605 -0.000302801 0.000000000 18 8 0.000593519 -0.001685420 0.000000000 19 8 -0.001436038 0.000204018 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001685420 RMS 0.000406124 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 = 0.009549428 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 = 14.89786 # 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 -1.365882 2.806921 -0.697573 2 6 0 -0.956815 1.669585 -1.410668 3 6 0 -0.535874 0.542854 -0.710817 4 6 0 -0.535874 0.542854 0.710817 5 6 0 -0.956815 1.669585 1.410668 6 6 0 -1.365882 2.806921 0.697573 7 1 0 -1.680313 3.696608 -1.242115 8 1 0 -0.957513 1.676242 -2.498964 9 1 0 -0.957513 1.676242 2.498964 10 1 0 -1.680313 3.696608 1.242115 11 6 0 0.006623 -0.698789 1.335649 12 1 0 -0.798122 -1.335564 1.754946 13 1 0 0.657953 -0.478248 2.204422 14 6 0 0.006623 -0.698789 -1.335649 15 1 0 0.657953 -0.478248 -2.204422 16 1 0 -0.798122 -1.335564 -1.754946 17 16 0 0.882391 -1.490039 0.000000 18 8 0 2.256934 -1.043269 0.000000 19 8 0 0.608625 -2.909726 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403344 0.000000 3 C 2.411450 1.391584 0.000000 4 C 2.792575 2.438731 1.421634 0.000000 5 C 2.430133 2.821335 2.438731 1.391584 0.000000 6 C 1.395145 2.430133 2.792575 2.411450 1.403344 7 H 1.089466 2.158861 3.396790 3.881990 3.416069 8 H 2.165690 1.088317 2.158661 3.430020 3.909637 9 H 3.415120 3.909637 3.430020 2.158661 1.088317 10 H 2.157034 3.416069 3.881990 3.396790 2.158861 11 C 4.278758 3.752288 2.454385 1.492111 2.557936 12 H 4.847410 4.367747 3.110822 2.165048 3.028965 13 H 4.828024 4.504390 3.311569 2.167654 2.801911 14 C 3.818497 2.557936 1.492111 2.454385 3.752288 15 H 4.142322 2.801911 2.167654 3.311569 4.504390 16 H 4.312838 3.028965 2.165048 3.110822 4.367747 17 S 4.899511 3.918659 2.578641 2.578641 3.918659 18 O 5.332482 4.435960 3.289502 3.289502 4.435960 19 O 6.088131 5.040900 3.706137 3.706137 5.040900 6 7 8 9 10 6 C 0.000000 7 H 2.157034 0.000000 8 H 3.415120 2.486762 0.000000 9 H 2.165690 4.312770 4.997927 0.000000 10 H 1.089466 2.484230 4.312770 2.486762 0.000000 11 C 3.818497 5.367507 4.612438 2.814894 4.708929 12 H 4.312838 5.923123 5.214607 3.106436 5.134589 13 H 4.142322 5.897077 5.419722 2.708931 4.880875 14 C 4.278758 4.708929 2.814894 4.612438 5.367507 15 H 4.828024 4.880875 2.708931 5.419722 5.897077 16 H 4.847410 5.134589 3.106436 5.214607 5.923123 17 S 4.899511 5.917061 4.433441 4.433441 5.917061 18 O 5.332482 6.285793 4.896246 4.896246 6.285793 19 O 6.088131 7.101108 5.452404 5.452404 7.101108 11 12 13 14 15 11 C 0.000000 12 H 1.108560 0.000000 13 H 1.107987 1.748477 0.000000 14 C 2.671299 3.256513 3.606241 0.000000 15 H 3.606241 4.304850 4.408843 1.107987 0.000000 16 H 3.256513 3.509891 4.304850 1.108560 1.748477 17 S 1.782416 2.434711 2.435892 1.782416 2.435892 18 O 2.639418 3.535341 2.781270 2.639418 2.781270 19 O 2.652284 2.745316 3.282377 2.652284 3.282377 16 17 18 19 16 H 0.000000 17 S 2.434711 0.000000 18 O 3.535341 1.445328 0.000000 19 O 2.745316 1.445842 2.490098 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.5098557 0.6908890 0.6145979 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 341.8188550108 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000209 0.000353 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989455098988E-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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.01D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.55D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.91D-06 Max=7.50D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=4.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=7.04D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.45D-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 -0.000788903 -0.000145324 -0.000010586 2 6 -0.000167182 0.000094702 0.000027720 3 6 0.000400316 0.000308121 -0.000005148 4 6 0.000400316 0.000308121 0.000005148 5 6 -0.000167182 0.000094702 -0.000027720 6 6 -0.000788903 -0.000145324 0.000010586 7 1 -0.000105025 -0.000038199 0.000003656 8 1 -0.000014517 0.000007199 0.000002412 9 1 -0.000014517 0.000007199 -0.000002412 10 1 -0.000105025 -0.000038199 -0.000003656 11 6 0.000759846 0.000483278 0.000072403 12 1 0.000095928 0.000065493 0.000052489 13 1 0.000090915 0.000062807 -0.000044959 14 6 0.000759846 0.000483278 -0.000072403 15 1 0.000090915 0.000062807 0.000044959 16 1 0.000095928 0.000065493 -0.000052489 17 16 0.000284797 -0.000280577 0.000000000 18 8 0.000547889 -0.001616284 0.000000000 19 8 -0.001375444 0.000220705 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001616284 RMS 0.000388537 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 = 0.010081505 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 = 15.14217 # 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 -1.376183 2.805115 -0.697590 2 6 0 -0.958972 1.670729 -1.410559 3 6 0 -0.530583 0.546668 -0.710741 4 6 0 -0.530583 0.546668 0.710741 5 6 0 -0.958972 1.670729 1.410559 6 6 0 -1.376183 2.805115 0.697590 7 1 0 -1.697196 3.692440 -1.242141 8 1 0 -0.959757 1.677296 -2.498862 9 1 0 -0.959757 1.677296 2.498862 10 1 0 -1.697196 3.692440 1.242141 11 6 0 0.016510 -0.692371 1.336500 12 1 0 -0.785484 -1.327085 1.764369 13 1 0 0.673795 -0.467795 2.199880 14 6 0 0.016510 -0.692371 -1.336500 15 1 0 0.673795 -0.467795 -2.199880 16 1 0 -0.785484 -1.327085 -1.764369 17 16 0 0.883621 -1.491239 0.000000 18 8 0 2.262799 -1.058879 0.000000 19 8 0 0.595038 -2.908070 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403289 0.000000 3 C 2.411596 1.391681 0.000000 4 C 2.792673 2.438636 1.421482 0.000000 5 C 2.430059 2.821117 2.438636 1.391681 0.000000 6 C 1.395180 2.430059 2.792673 2.411596 1.403289 7 H 1.089464 2.158855 3.396948 3.882090 3.416008 8 H 2.165634 1.088324 2.158677 3.429878 3.909427 9 H 3.415069 3.909427 3.429878 2.158677 1.088324 10 H 2.157070 3.416008 3.882090 3.396948 2.158855 11 C 4.278963 3.752618 2.454735 1.492013 2.557595 12 H 4.846158 4.370029 3.114819 2.164730 3.023602 13 H 4.828010 4.502719 3.309287 2.167301 2.803969 14 C 3.818404 2.557595 1.492013 2.454735 3.752618 15 H 4.143817 2.803969 2.167301 3.309287 4.502719 16 H 4.308367 3.023602 2.164730 3.114819 4.370029 17 S 4.904285 3.922100 2.580347 2.580347 3.922100 18 O 5.353435 4.451993 3.299381 3.299381 4.451993 19 O 6.083817 5.036867 3.702350 3.702350 5.036867 6 7 8 9 10 6 C 0.000000 7 H 2.157070 0.000000 8 H 3.415069 2.486760 0.000000 9 H 2.165634 4.312741 4.997725 0.000000 10 H 1.089464 2.484282 4.312741 2.486760 0.000000 11 C 3.818404 5.367751 4.612854 2.814162 4.708744 12 H 4.308367 5.921652 5.218412 3.097766 5.128311 13 H 4.143817 5.897174 5.417387 2.712802 4.883279 14 C 4.278963 4.708744 2.814162 4.612854 5.367751 15 H 4.828010 4.883279 2.712802 5.417387 5.897174 16 H 4.846158 5.128311 3.097766 5.218412 5.921652 17 S 4.904285 5.922336 4.436437 4.436437 5.922336 18 O 5.353435 6.308685 4.910787 4.910787 6.308685 19 O 6.083817 7.096760 5.448604 5.448604 7.096760 11 12 13 14 15 11 C 0.000000 12 H 1.108661 0.000000 13 H 1.108099 1.748584 0.000000 14 C 2.672999 3.265187 3.603948 0.000000 15 H 3.603948 4.310818 4.399761 1.108099 0.000000 16 H 3.265187 3.528739 4.310818 1.108661 1.748584 17 S 1.782219 2.434309 2.435352 1.782219 2.435352 18 O 2.639389 3.532274 2.777371 2.639389 2.777371 19 O 2.651462 2.741962 3.286430 2.651462 3.286430 16 17 18 19 16 H 0.000000 17 S 2.434309 0.000000 18 O 3.532274 1.445360 0.000000 19 O 2.741962 1.445922 2.490168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.5111900 0.6898484 0.6135890 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 341.7593149986 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000218 0.000351 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991430914764E-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=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.01D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.51D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.90D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=4.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=7.03D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.44D-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 -0.000748969 -0.000148073 -0.000010464 2 6 -0.000158899 0.000085489 0.000027087 3 6 0.000381179 0.000293240 -0.000005595 4 6 0.000381179 0.000293240 0.000005595 5 6 -0.000158899 0.000085489 -0.000027087 6 6 -0.000748969 -0.000148073 0.000010464 7 1 -0.000099458 -0.000037873 0.000003627 8 1 -0.000013785 0.000006459 0.000002362 9 1 -0.000013785 0.000006459 -0.000002362 10 1 -0.000099458 -0.000037873 -0.000003627 11 6 0.000731081 0.000463246 0.000068387 12 1 0.000093752 0.000063554 0.000049693 13 1 0.000086581 0.000060004 -0.000044819 14 6 0.000731081 0.000463246 -0.000068387 15 1 0.000086581 0.000060004 0.000044819 16 1 0.000093752 0.000063554 -0.000049693 17 16 0.000268587 -0.000259551 0.000000000 18 8 0.000504091 -0.001548101 0.000000000 19 8 -0.001315641 0.000235559 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548101 RMS 0.000371325 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 = 0.010652133 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 = 15.38648 # 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 -1.386412 2.803193 -0.697608 2 6 0 -0.961115 1.671803 -1.410453 3 6 0 -0.525310 0.550457 -0.710667 4 6 0 -0.525310 0.550457 0.710667 5 6 0 -0.961115 1.671803 1.410453 6 6 0 -1.386412 2.803193 0.697608 7 1 0 -1.713959 3.688120 -1.242166 8 1 0 -0.961984 1.678279 -2.498764 9 1 0 -0.961984 1.678279 2.498764 10 1 0 -1.713959 3.688120 1.242166 11 6 0 0.026454 -0.685934 1.337333 12 1 0 -0.772669 -1.318567 1.773821 13 1 0 0.689714 -0.457295 2.195202 14 6 0 0.026454 -0.685934 -1.337333 15 1 0 0.689714 -0.457295 -2.195202 16 1 0 -0.772669 -1.318567 -1.773821 17 16 0 0.884826 -1.492386 0.000000 18 8 0 2.268497 -1.074507 0.000000 19 8 0 0.581436 -2.906198 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403235 0.000000 3 C 2.411739 1.391777 0.000000 4 C 2.792768 2.438543 1.421334 0.000000 5 C 2.429987 2.820905 2.438543 1.391777 0.000000 6 C 1.395215 2.429987 2.792768 2.411739 1.403235 7 H 1.089462 2.158849 3.397103 3.882187 3.415947 8 H 2.165579 1.088331 2.158694 3.429740 3.909222 9 H 3.415019 3.909222 3.429740 2.158694 1.088331 10 H 2.157106 3.415947 3.882187 3.397103 2.158849 11 C 4.279156 3.752937 2.455078 1.491917 2.557257 12 H 4.844951 4.372348 3.118833 2.164425 3.018255 13 H 4.827983 4.501004 3.306951 2.166954 2.806087 14 C 3.818304 2.557257 1.491917 2.455078 3.752937 15 H 4.145343 2.806087 2.166954 3.306951 4.501004 16 H 4.303931 3.018255 2.164425 3.118833 4.372348 17 S 4.908887 3.925426 2.582003 2.582003 3.925426 18 O 5.374158 4.467884 3.309216 3.309216 4.467884 19 O 6.079163 5.032587 3.698432 3.698432 5.032587 6 7 8 9 10 6 C 0.000000 7 H 2.157106 0.000000 8 H 3.415019 2.486757 0.000000 9 H 2.165579 4.312712 4.997527 0.000000 10 H 1.089462 2.484333 4.312712 2.486757 0.000000 11 C 3.818304 5.367979 4.613258 2.813439 4.708550 12 H 4.303931 5.920230 5.222252 3.089089 5.122070 13 H 4.145343 5.897254 5.414989 2.716787 4.885732 14 C 4.279156 4.708550 2.813439 4.613258 5.367979 15 H 4.827983 4.885732 2.716787 5.414989 5.897254 16 H 4.844951 5.122070 3.089089 5.222252 5.920230 17 S 4.908887 5.927420 4.439330 4.439330 5.927420 18 O 5.374158 6.331315 4.925207 4.925207 6.331315 19 O 6.079163 7.092027 5.444575 5.444575 7.092027 11 12 13 14 15 11 C 0.000000 12 H 1.108758 0.000000 13 H 1.108210 1.748689 0.000000 14 C 2.674665 3.273851 3.601526 0.000000 15 H 3.601526 4.316654 4.390405 1.108210 0.000000 16 H 3.273851 3.547643 4.316654 1.108758 1.748689 17 S 1.782029 2.433916 2.434830 1.782029 2.434830 18 O 2.639356 3.529121 2.773521 2.639356 2.773521 19 O 2.650667 2.738725 3.290557 2.650667 3.290557 16 17 18 19 16 H 0.000000 17 S 2.433916 0.000000 18 O 3.529121 1.445395 0.000000 19 O 2.738725 1.445998 2.490234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.5124596 0.6888458 0.6126170 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 341.7018908220 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000226 0.000348 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993319355556E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-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=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.00D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.47D-04 Max=6.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.88D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=4.96D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=7.03D-08 Max=6.43D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 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 -0.000710180 -0.000150137 -0.000010326 2 6 -0.000150784 0.000076785 0.000026471 3 6 0.000362582 0.000278755 -0.000006050 4 6 0.000362582 0.000278755 0.000006050 5 6 -0.000150784 0.000076785 -0.000026471 6 6 -0.000710180 -0.000150137 0.000010326 7 1 -0.000094056 -0.000037483 0.000003599 8 1 -0.000013068 0.000005765 0.000002313 9 1 -0.000013068 0.000005765 -0.000002313 10 1 -0.000094056 -0.000037483 -0.000003599 11 6 0.000702511 0.000443439 0.000064442 12 1 0.000091528 0.000061631 0.000046901 13 1 0.000082260 0.000057209 -0.000044626 14 6 0.000702511 0.000443439 -0.000064442 15 1 0.000082260 0.000057209 0.000044626 16 1 0.000091528 0.000061631 -0.000046901 17 16 0.000252942 -0.000239711 0.000000000 18 8 0.000462108 -0.001480879 0.000000000 19 8 -0.001256639 0.000248663 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001480879 RMS 0.000354481 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 = 0.011266280 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 = 15.63079 # 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 -1.396570 2.801154 -0.697625 2 6 0 -0.963242 1.672807 -1.410350 3 6 0 -0.520055 0.554221 -0.710595 4 6 0 -0.520055 0.554221 0.710595 5 6 0 -0.963242 1.672807 1.410350 6 6 0 -1.396570 2.801154 0.697625 7 1 0 -1.730602 3.683647 -1.242191 8 1 0 -0.964195 1.679193 -2.498668 9 1 0 -0.964195 1.679193 2.498668 10 1 0 -1.730602 3.683647 1.242191 11 6 0 0.036454 -0.679478 1.338147 12 1 0 -0.759678 -1.310010 1.783297 13 1 0 0.705704 -0.446751 2.190387 14 6 0 0.036454 -0.679478 -1.338147 15 1 0 0.705704 -0.446751 -2.190387 16 1 0 -0.759678 -1.310010 -1.783297 17 16 0 0.886006 -1.493479 0.000000 18 8 0 2.274025 -1.090152 0.000000 19 8 0 0.567819 -2.904109 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403181 0.000000 3 C 2.411878 1.391871 0.000000 4 C 2.792860 2.438453 1.421189 0.000000 5 C 2.429917 2.820699 2.438453 1.391871 0.000000 6 C 1.395250 2.429917 2.792860 2.411878 1.403181 7 H 1.089460 2.158842 3.397253 3.882281 3.415888 8 H 2.165525 1.088337 2.158710 3.429605 3.909023 9 H 3.414972 3.909023 3.429605 2.158710 1.088337 10 H 2.157141 3.415888 3.882281 3.397253 2.158842 11 C 4.279337 3.753248 2.455414 1.491824 2.556922 12 H 4.843787 4.374701 3.122863 2.164132 3.012925 13 H 4.827946 4.499245 3.304561 2.166614 2.808267 14 C 3.818197 2.556922 1.491824 2.455414 3.753248 15 H 4.146901 2.808267 2.166614 3.304561 4.499245 16 H 4.299533 3.012925 2.164132 3.122863 4.374701 17 S 4.913319 3.928634 2.583608 2.583608 3.928634 18 O 5.394646 4.483628 3.319004 3.319004 4.483628 19 O 6.074169 5.028060 3.694383 3.694383 5.028060 6 7 8 9 10 6 C 0.000000 7 H 2.157141 0.000000 8 H 3.414972 2.486755 0.000000 9 H 2.165525 4.312684 4.997336 0.000000 10 H 1.089460 2.484381 4.312684 2.486755 0.000000 11 C 3.818197 5.368193 4.613651 2.812728 4.708350 12 H 4.299533 5.918858 5.226125 3.080408 5.115867 13 H 4.146901 5.897319 5.412526 2.720890 4.888237 14 C 4.279337 4.708350 2.812728 4.613651 5.368193 15 H 4.827946 4.888237 2.720890 5.412526 5.897319 16 H 4.843787 5.115867 3.080408 5.226125 5.918858 17 S 4.913319 5.932311 4.442120 4.442120 5.932311 18 O 5.394646 6.353678 4.939502 4.939502 6.353678 19 O 6.074169 7.086912 5.440319 5.440319 7.086912 11 12 13 14 15 11 C 0.000000 12 H 1.108853 0.000000 13 H 1.108318 1.748795 0.000000 14 C 2.676294 3.282500 3.598973 0.000000 15 H 3.598973 4.322351 4.380773 1.108318 0.000000 16 H 3.282500 3.566593 4.322351 1.108853 1.748795 17 S 1.781845 2.433533 2.434326 1.781845 2.434326 18 O 2.639320 3.525881 2.769727 2.639320 2.769727 19 O 2.649900 2.735608 3.294755 2.649900 3.294755 16 17 18 19 16 H 0.000000 17 S 2.433533 0.000000 18 O 3.525881 1.445431 0.000000 19 O 2.735608 1.446070 2.490297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.5136662 0.6878813 0.6116819 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 341.6465825772 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000235 0.000345 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995122157030E-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=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.00D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.43D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=4.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.87D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=4.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=7.02D-08 Max=6.40D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.14D-08 Max=1.48D-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 -0.000672502 -0.000151573 -0.000010231 2 6 -0.000142849 0.000068630 0.000025877 3 6 0.000344515 0.000264641 -0.000006452 4 6 0.000344515 0.000264641 0.000006452 5 6 -0.000142849 0.000068630 -0.000025877 6 6 -0.000672503 -0.000151573 0.000010231 7 1 -0.000088815 -0.000037031 0.000003572 8 1 -0.000012367 0.000005111 0.000002265 9 1 -0.000012367 0.000005111 -0.000002265 10 1 -0.000088815 -0.000037031 -0.000003572 11 6 0.000674111 0.000423867 0.000060603 12 1 0.000089264 0.000059733 0.000044111 13 1 0.000077962 0.000054423 -0.000044377 14 6 0.000674111 0.000423867 -0.000060603 15 1 0.000077962 0.000054423 0.000044377 16 1 0.000089264 0.000059733 -0.000044111 17 16 0.000237929 -0.000220994 0.000000000 18 8 0.000421904 -0.001414629 0.000000000 19 8 -0.001198470 0.000260019 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001414629 RMS 0.000337996 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011927738 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 = 15.87510 # 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 -1.406658 2.798999 -0.697642 2 6 0 -0.965353 1.673740 -1.410250 3 6 0 -0.514816 0.557961 -0.710524 4 6 0 -0.514816 0.557961 0.710524 5 6 0 -0.965353 1.673740 1.410250 6 6 0 -1.406658 2.798999 0.697642 7 1 0 -1.747127 3.679023 -1.242214 8 1 0 -0.966388 1.680036 -2.498575 9 1 0 -0.966388 1.680036 2.498575 10 1 0 -1.747127 3.679023 1.242214 11 6 0 0.046508 -0.673004 1.338941 12 1 0 -0.746514 -1.301413 1.792790 13 1 0 0.721762 -0.436168 2.185432 14 6 0 0.046508 -0.673004 -1.338941 15 1 0 0.721762 -0.436168 -2.185432 16 1 0 -0.746514 -1.301413 -1.792790 17 16 0 0.887159 -1.494520 0.000000 18 8 0 2.279381 -1.105809 0.000000 19 8 0 0.554191 -2.901804 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403128 0.000000 3 C 2.412012 1.391964 0.000000 4 C 2.792950 2.438366 1.421048 0.000000 5 C 2.429849 2.820500 2.438366 1.391964 0.000000 6 C 1.395284 2.429849 2.792950 2.412012 1.403128 7 H 1.089459 2.158835 3.397399 3.882372 3.415830 8 H 2.165473 1.088344 2.158726 3.429473 3.908830 9 H 3.414926 3.908830 3.429473 2.158726 1.088344 10 H 2.157175 3.415830 3.882372 3.397399 2.158835 11 C 4.279506 3.753548 2.455742 1.491733 2.556591 12 H 4.842667 4.377087 3.126905 2.163851 3.007617 13 H 4.827898 4.497443 3.302117 2.166280 2.810512 14 C 3.818084 2.556591 1.491733 2.455742 3.753548 15 H 4.148493 2.810512 2.166280 3.302117 4.497443 16 H 4.295174 3.007617 2.163851 3.126905 4.377087 17 S 4.917581 3.931726 2.585160 2.585160 3.931726 18 O 5.414898 4.499222 3.328740 3.328740 4.499222 19 O 6.068837 5.023287 3.690202 3.690202 5.023287 6 7 8 9 10 6 C 0.000000 7 H 2.157175 0.000000 8 H 3.414926 2.486754 0.000000 9 H 2.165473 4.312656 4.997150 0.000000 10 H 1.089459 2.484428 4.312656 2.486754 0.000000 11 C 3.818084 5.368392 4.614032 2.812029 4.708145 12 H 4.295174 5.917535 5.230028 3.071728 5.109707 13 H 4.148493 5.897370 5.409999 2.725111 4.890795 14 C 4.279506 4.708145 2.812029 4.614032 5.368392 15 H 4.827898 4.890795 2.725111 5.409999 5.897370 16 H 4.842667 5.109707 3.071728 5.230028 5.917535 17 S 4.917581 5.937011 4.444808 4.444808 5.937011 18 O 5.414898 6.375773 4.953668 4.953668 6.375773 19 O 6.068837 7.081415 5.435834 5.435834 7.081415 11 12 13 14 15 11 C 0.000000 12 H 1.108945 0.000000 13 H 1.108425 1.748899 0.000000 14 C 2.677883 3.291128 3.596285 0.000000 15 H 3.596285 4.327902 4.370864 1.108425 0.000000 16 H 3.291128 3.585580 4.327902 1.108945 1.748899 17 S 1.781669 2.433161 2.433840 1.781669 2.433840 18 O 2.639282 3.522556 2.765992 2.639282 2.765992 19 O 2.649161 2.732614 3.299023 2.649161 3.299023 16 17 18 19 16 H 0.000000 17 S 2.433161 0.000000 18 O 3.522556 1.445469 0.000000 19 O 2.732614 1.446138 2.490357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.5148114 0.6869546 0.6107834 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 341.5933895651 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000243 0.000342 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996841018339E-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=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=2.99D-03 Max=3.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.39D-04 Max=6.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=4.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.85D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=7.02D-08 Max=6.36D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.14D-08 Max=1.58D-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 -0.000635920 -0.000152371 -0.000010113 2 6 -0.000135080 0.000060949 0.000025303 3 6 0.000326948 0.000250921 -0.000006860 4 6 0.000326948 0.000250921 0.000006860 5 6 -0.000135080 0.000060949 -0.000025303 6 6 -0.000635920 -0.000152371 0.000010113 7 1 -0.000083731 -0.000036522 0.000003545 8 1 -0.000011684 0.000004501 0.000002219 9 1 -0.000011684 0.000004501 -0.000002219 10 1 -0.000083731 -0.000036522 -0.000003545 11 6 0.000645911 0.000404524 0.000056855 12 1 0.000086959 0.000057856 0.000041329 13 1 0.000073686 0.000051651 -0.000044073 14 6 0.000645911 0.000404524 -0.000056855 15 1 0.000073686 0.000051651 0.000044073 16 1 0.000086959 0.000057856 -0.000041329 17 16 0.000223493 -0.000203370 0.000000000 18 8 0.000383461 -0.001349354 0.000000000 19 8 -0.001141133 0.000269704 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001349354 RMS 0.000321863 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.012642973 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 = 16.11941 # 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 -1.416675 2.796728 -0.697659 2 6 0 -0.967447 1.674602 -1.410153 3 6 0 -0.509593 0.561674 -0.710455 4 6 0 -0.509593 0.561674 0.710455 5 6 0 -0.967447 1.674602 1.410153 6 6 0 -1.416675 2.796728 0.697659 7 1 0 -1.763533 3.674249 -1.242236 8 1 0 -0.968561 1.680809 -2.498485 9 1 0 -0.968561 1.680809 2.498485 10 1 0 -1.763533 3.674249 1.242236 11 6 0 0.056614 -0.666514 1.339715 12 1 0 -0.733177 -1.292776 1.802297 13 1 0 0.737881 -0.425550 2.180338 14 6 0 0.056614 -0.666514 -1.339715 15 1 0 0.737881 -0.425550 -2.180338 16 1 0 -0.733177 -1.292776 -1.802297 17 16 0 0.888285 -1.495507 0.000000 18 8 0 2.284565 -1.121477 0.000000 19 8 0 0.540555 -2.899282 0.000000 --------------------------------------------------------------------- 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 1.395319 2.429783 2.793036 2.412142 1.403076 7 H 1.089457 2.158828 3.397540 3.882459 3.415774 8 H 2.165423 1.088350 2.158741 3.429346 3.908643 9 H 3.414882 3.908643 3.429346 2.158741 1.088350 10 H 2.157208 3.415774 3.882459 3.397540 2.158828 11 C 4.279664 3.753838 2.456061 1.491645 2.556265 12 H 4.841591 4.379503 3.130958 2.163584 3.002331 13 H 4.827841 4.495598 3.299619 2.165954 2.812821 14 C 3.817966 2.556265 1.491645 2.456061 3.753838 15 H 4.150123 2.812821 2.165954 3.299619 4.495598 16 H 4.290856 3.002331 2.163584 3.130958 4.379503 17 S 4.921672 3.934700 2.586659 2.586659 3.934700 18 O 5.434909 4.514661 3.338422 3.338422 4.514661 19 O 6.063168 5.018268 3.685888 3.685888 5.018268 6 7 8 9 10 6 C 0.000000 7 H 2.157208 0.000000 8 H 3.414882 2.486753 0.000000 9 H 2.165423 4.312630 4.996970 0.000000 10 H 1.089457 2.484473 4.312630 2.486753 0.000000 11 C 3.817966 5.368578 4.614400 2.811345 4.707936 12 H 4.290856 5.916262 5.233960 3.063053 5.103591 13 H 4.150123 5.897409 5.407409 2.729452 4.893409 14 C 4.279664 4.707936 2.811345 4.614400 5.368578 15 H 4.827841 4.893409 2.729452 5.407409 5.897409 16 H 4.841591 5.103591 3.063053 5.233960 5.916262 17 S 4.921672 5.941521 4.447391 4.447391 5.941521 18 O 5.434909 6.397596 4.967702 4.967702 6.397596 19 O 6.063168 7.075541 5.431122 5.431122 7.075541 11 12 13 14 15 11 C 0.000000 12 H 1.109034 0.000000 13 H 1.108528 1.749002 0.000000 14 C 2.679430 3.299729 3.593461 0.000000 15 H 3.593461 4.333298 4.360675 1.108528 0.000000 16 H 3.299729 3.604594 4.333298 1.109034 1.749002 17 S 1.781500 2.432799 2.433373 1.781500 2.433373 18 O 2.639241 3.519145 2.762321 2.639241 2.762321 19 O 2.648449 2.729748 3.303356 2.648449 3.303356 16 17 18 19 16 H 0.000000 17 S 2.432799 0.000000 18 O 3.519145 1.445509 0.000000 19 O 2.729748 1.446202 2.490414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.5158967 0.6860657 0.6099215 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 341.5423120521 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000251 0.000338 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998477599473E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-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=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=2.99D-03 Max=3.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.42D-04 Max=6.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=7.01D-08 Max=6.32D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.13D-08 Max=1.68D-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 -0.000600405 -0.000152540 -0.000009954 2 6 -0.000127475 0.000053712 0.000024748 3 6 0.000309864 0.000237601 -0.000007311 4 6 0.000309864 0.000237601 0.000007311 5 6 -0.000127475 0.000053712 -0.000024748 6 6 -0.000600405 -0.000152540 0.000009954 7 1 -0.000078802 -0.000035959 0.000003520 8 1 -0.000011017 0.000003932 0.000002175 9 1 -0.000011017 0.000003932 -0.000002175 10 1 -0.000078802 -0.000035959 -0.000003520 11 6 0.000617921 0.000385406 0.000053186 12 1 0.000084615 0.000056001 0.000038563 13 1 0.000069433 0.000048892 -0.000043713 14 6 0.000617921 0.000385406 -0.000053186 15 1 0.000069433 0.000048892 0.000043713 16 1 0.000084615 0.000056001 -0.000038563 17 16 0.000209613 -0.000186798 0.000000000 18 8 0.000346737 -0.001285073 0.000000000 19 8 -0.001084618 0.000277779 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285073 RMS 0.000306073 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 = 0.000000011 at pt 37 Maximum DWI gradient std dev = 0.013423815 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 = 16.36372 # 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 -1.426621 2.794343 -0.697676 2 6 0 -0.969522 1.675393 -1.410060 3 6 0 -0.504384 0.565362 -0.710389 4 6 0 -0.504384 0.565362 0.710389 5 6 0 -0.969522 1.675393 1.410060 6 6 0 -1.426621 2.794343 0.697676 7 1 0 -1.779823 3.669324 -1.242258 8 1 0 -0.970715 1.681512 -2.498398 9 1 0 -0.970715 1.681512 2.498398 10 1 0 -1.779823 3.669324 1.242258 11 6 0 0.066772 -0.660009 1.340467 12 1 0 -0.719669 -1.284100 1.811812 13 1 0 0.754058 -0.414899 2.175103 14 6 0 0.066772 -0.660009 -1.340467 15 1 0 0.754058 -0.414899 -2.175103 16 1 0 -0.719669 -1.284100 -1.811812 17 16 0 0.889385 -1.496442 0.000000 18 8 0 2.289573 -1.137153 0.000000 19 8 0 0.526912 -2.896543 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403024 0.000000 3 C 2.412267 1.392143 0.000000 4 C 2.793120 2.438201 1.420778 0.000000 5 C 2.429719 2.820119 2.438201 1.392143 0.000000 6 C 1.395352 2.429719 2.793120 2.412267 1.403024 7 H 1.089455 2.158820 3.397676 3.882544 3.415719 8 H 2.165373 1.088356 2.158757 3.429222 3.908462 9 H 3.414840 3.908462 3.429222 2.158757 1.088356 10 H 2.157241 3.415719 3.882544 3.397676 2.158820 11 C 4.279812 3.754118 2.456372 1.491560 2.555945 12 H 4.840558 4.381950 3.135021 2.163328 2.997070 13 H 4.827779 4.493711 3.297067 2.165635 2.815198 14 C 3.817846 2.555945 1.491560 2.456372 3.754118 15 H 4.151792 2.815198 2.165635 3.297067 4.493711 16 H 4.286580 2.997070 2.163328 3.135021 4.381950 17 S 4.925593 3.937556 2.588104 2.588104 3.937556 18 O 5.454677 4.529943 3.348045 3.348045 4.529943 19 O 6.057163 5.013002 3.681442 3.681442 5.013002 6 7 8 9 10 6 C 0.000000 7 H 2.157241 0.000000 8 H 3.414840 2.486753 0.000000 9 H 2.165373 4.312605 4.996796 0.000000 10 H 1.089455 2.484516 4.312605 2.486753 0.000000 11 C 3.817846 5.368752 4.614757 2.810676 4.707726 12 H 4.286580 5.915038 5.237918 3.054386 5.097521 13 H 4.151792 5.897438 5.404756 2.733916 4.896083 14 C 4.279812 4.707726 2.810676 4.614757 5.368752 15 H 4.827779 4.896083 2.733916 5.404756 5.897438 16 H 4.840558 5.097521 3.054386 5.237918 5.915038 17 S 4.925593 5.945840 4.449871 4.449871 5.945840 18 O 5.454677 6.419144 4.981600 4.981600 6.419144 19 O 6.057163 7.069288 5.426183 5.426183 7.069288 11 12 13 14 15 11 C 0.000000 12 H 1.109119 0.000000 13 H 1.108629 1.749103 0.000000 14 C 2.680933 3.308298 3.590497 0.000000 15 H 3.590497 4.338533 4.350205 1.108629 0.000000 16 H 3.308298 3.623624 4.338533 1.109119 1.749103 17 S 1.781338 2.432449 2.432924 1.781338 2.432924 18 O 2.639197 3.515650 2.758719 2.639197 2.758719 19 O 2.647766 2.727013 3.307753 2.647766 3.307753 16 17 18 19 16 H 0.000000 17 S 2.432449 0.000000 18 O 3.515650 1.445550 0.000000 19 O 2.727013 1.446261 2.490468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 2.5169239 0.6852145 0.6090961 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 341.4933514232 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000258 0.000335 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100003351788 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=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=2.99D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.45D-04 Max=6.74D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.82D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=7.01D-08 Max=6.51D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.13D-08 Max=1.76D-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 -0.000565919 -0.000152165 -0.000009867 2 6 -0.000120055 0.000047017 0.000024211 3 6 0.000293251 0.000224622 -0.000007631 4 6 0.000293251 0.000224622 0.000007631 5 6 -0.000120055 0.000047017 -0.000024211 6 6 -0.000565918 -0.000152165 0.000009867 7 1 -0.000074024 -0.000035341 0.000003495 8 1 -0.000010368 0.000003406 0.000002125 9 1 -0.000010368 0.000003406 -0.000002125 10 1 -0.000074024 -0.000035341 -0.000003495 11 6 0.000590125 0.000366546 0.000049687 12 1 0.000082231 0.000054158 0.000035805 13 1 0.000065201 0.000046159 -0.000043301 14 6 0.000590125 0.000366546 -0.000049687 15 1 0.000065201 0.000046159 0.000043301 16 1 0.000082231 0.000054158 -0.000035806 17 16 0.000196253 -0.000171327 0.000000000 18 8 0.000311795 -0.001221758 0.000000000 19 8 -0.001028933 0.000284280 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001221758 RMS 0.000290617 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 = 0.000000011 at pt 41 Maximum DWI gradient std dev = 0.014265130 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 = 16.60803 # 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 -1.436495 2.791842 -0.697693 2 6 0 -0.971578 1.676114 -1.409969 3 6 0 -0.499189 0.569025 -0.710324 4 6 0 -0.499189 0.569025 0.710324 5 6 0 -0.971578 1.676114 1.409969 6 6 0 -1.436495 2.791842 0.697693 7 1 0 -1.795997 3.664249 -1.242278 8 1 0 -0.972848 1.682144 -2.498314 9 1 0 -0.972848 1.682144 2.498314 10 1 0 -1.795997 3.664249 1.242278 11 6 0 0.076979 -0.653489 1.341195 12 1 0 -0.705993 -1.275384 1.821330 13 1 0 0.770287 -0.404219 2.169727 14 6 0 0.076979 -0.653489 -1.341195 15 1 0 0.770287 -0.404219 -2.169727 16 1 0 -0.705993 -1.275384 -1.821330 17 16 0 0.890459 -1.497324 0.000000 18 8 0 2.294405 -1.152835 0.000000 19 8 0 0.513265 -2.893589 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402973 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 1.402973 7 H 1.089454 2.158812 3.397808 3.882626 3.415665 8 H 2.165326 1.088362 2.158772 3.429103 3.908288 9 H 3.414800 3.908288 3.429103 2.158772 1.088362 10 H 2.157272 3.415665 3.882626 3.397808 2.158812 11 C 4.279950 3.754388 2.456673 1.491478 2.555632 12 H 4.839569 4.384423 3.139089 2.163086 2.991837 13 H 4.827710 4.491782 3.294460 2.165324 2.817643 14 C 3.817722 2.555632 1.491478 2.456673 3.754388 15 H 4.153502 2.817643 2.165324 3.294460 4.491782 16 H 4.282349 2.991837 2.163086 3.139089 4.384423 17 S 4.929344 3.940292 2.589494 2.589494 3.940292 18 O 5.474200 4.545064 3.357607 3.357607 4.545064 19 O 6.050823 5.007490 3.676862 3.676862 5.007490 6 7 8 9 10 6 C 0.000000 7 H 2.157272 0.000000 8 H 3.414800 2.486753 0.000000 9 H 2.165326 4.312580 4.996628 0.000000 10 H 1.089454 2.484556 4.312580 2.486753 0.000000 11 C 3.817722 5.368914 4.615100 2.810025 4.707514 12 H 4.282349 5.913863 5.241899 3.045733 5.091501 13 H 4.153502 5.897459 5.402040 2.738503 4.898817 14 C 4.279950 4.707514 2.810025 4.615100 5.368914 15 H 4.827710 4.898817 2.738503 5.402040 5.897459 16 H 4.839569 5.091501 3.045733 5.241899 5.913863 17 S 4.929344 5.949970 4.452247 4.452247 5.949970 18 O 5.474200 6.440415 4.995360 4.995360 6.440415 19 O 6.050823 7.062661 5.421018 5.421018 7.062661 11 12 13 14 15 11 C 0.000000 12 H 1.109201 0.000000 13 H 1.108727 1.749203 0.000000 14 C 2.682390 3.316830 3.587392 0.000000 15 H 3.587392 4.343600 4.339453 1.108727 0.000000 16 H 3.316830 3.642659 4.343600 1.109201 1.749203 17 S 1.781183 2.432110 2.432495 1.781183 2.432495 18 O 2.639153 3.512072 2.755190 2.639153 2.755190 19 O 2.647111 2.724412 3.312210 2.647111 3.312210 16 17 18 19 16 H 0.000000 17 S 2.432110 0.000000 18 O 3.512072 1.445593 0.000000 19 O 2.724412 1.446316 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): 2.5178943 0.6844007 0.6083070 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 341.4465039893 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000266 0.000332 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100151034577 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=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=2.99D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.49D-04 Max=6.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=7.00D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.13D-08 Max=1.83D-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 -0.000532448 -0.000151200 -0.000009726 2 6 -0.000112811 0.000040739 0.000023699 3 6 0.000277084 0.000212036 -0.000008037 4 6 0.000277084 0.000212037 0.000008037 5 6 -0.000112811 0.000040739 -0.000023699 6 6 -0.000532448 -0.000151200 0.000009726 7 1 -0.000069385 -0.000034675 0.000003471 8 1 -0.000009734 0.000002916 0.000002084 9 1 -0.000009735 0.000002916 -0.000002084 10 1 -0.000069386 -0.000034675 -0.000003471 11 6 0.000562550 0.000347902 0.000046247 12 1 0.000079806 0.000052337 0.000033070 13 1 0.000061008 0.000043435 -0.000042827 14 6 0.000562550 0.000347902 -0.000046247 15 1 0.000061007 0.000043435 0.000042827 16 1 0.000079806 0.000052337 -0.000033070 17 16 0.000183493 -0.000156770 0.000000000 18 8 0.000278475 -0.001159425 0.000000000 19 8 -0.000974106 0.000289215 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001159425 RMS 0.000275485 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 = 0.000000018 at pt 37 Maximum DWI gradient std dev = 0.015182471 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 = 16.85234 # 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 -1.446299 2.789226 -0.697709 2 6 0 -0.973614 1.676763 -1.409883 3 6 0 -0.494007 0.572661 -0.710262 4 6 0 -0.494007 0.572661 0.710262 5 6 0 -0.973614 1.676763 1.409883 6 6 0 -1.446299 2.789226 0.697709 7 1 0 -1.812055 3.659026 -1.242298 8 1 0 -0.974959 1.682706 -2.498234 9 1 0 -0.974959 1.682706 2.498234 10 1 0 -1.812055 3.659026 1.242298 11 6 0 0.087233 -0.646956 1.341899 12 1 0 -0.692151 -1.266628 1.830845 13 1 0 0.786563 -0.393515 2.164209 14 6 0 0.087233 -0.646956 -1.341899 15 1 0 0.786563 -0.393515 -2.164209 16 1 0 -0.692151 -1.266628 -1.830845 17 16 0 0.891505 -1.498154 0.000000 18 8 0 2.299058 -1.168520 0.000000 19 8 0 0.499616 -2.890418 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402924 0.000000 3 C 2.412504 1.392313 0.000000 4 C 2.793278 2.438048 1.420524 0.000000 5 C 2.429598 2.819766 2.438048 1.392313 0.000000 6 C 1.395418 2.429598 2.793278 2.412504 1.402924 7 H 1.089453 2.158804 3.397935 3.882704 3.415613 8 H 2.165280 1.088368 2.158786 3.428988 3.908121 9 H 3.414761 3.908121 3.428988 2.158786 1.088368 10 H 2.157303 3.415613 3.882704 3.397935 2.158804 11 C 4.280078 3.754647 2.456964 1.491399 2.555326 12 H 4.838623 4.386923 3.143162 2.162857 2.986634 13 H 4.827638 4.489812 3.291799 2.165021 2.820157 14 C 3.817597 2.555326 1.491399 2.456964 3.754647 15 H 4.155254 2.820157 2.165021 3.291799 4.489812 16 H 4.278164 2.986634 2.162857 3.143162 4.386923 17 S 4.932925 3.942910 2.590828 2.590828 3.942910 18 O 5.493473 4.560021 3.367105 3.367105 4.560021 19 O 6.044149 5.001732 3.672149 3.672149 5.001732 6 7 8 9 10 6 C 0.000000 7 H 2.157303 0.000000 8 H 3.414761 2.486754 0.000000 9 H 2.165280 4.312557 4.996467 0.000000 10 H 1.089453 2.484595 4.312557 2.486754 0.000000 11 C 3.817597 5.369065 4.615431 2.809393 4.707303 12 H 4.278164 5.912737 5.245901 3.037097 5.085533 13 H 4.155254 5.897474 5.399262 2.743215 4.901615 14 C 4.280078 4.707303 2.809393 4.615431 5.369065 15 H 4.827638 4.901615 2.743215 5.399262 5.897474 16 H 4.838623 5.085533 3.037097 5.245901 5.912737 17 S 4.932925 5.953910 4.454518 4.454518 5.953910 18 O 5.493473 6.461405 5.008977 5.008977 6.461405 19 O 6.044149 7.055661 5.415626 5.415626 7.055661 11 12 13 14 15 11 C 0.000000 12 H 1.109279 0.000000 13 H 1.108823 1.749301 0.000000 14 C 2.683799 3.325318 3.584145 0.000000 15 H 3.584145 4.348492 4.328418 1.108823 0.000000 16 H 3.325318 3.661690 4.348492 1.109279 1.749301 17 S 1.781034 2.431782 2.432086 1.781034 2.432086 18 O 2.639108 3.508411 2.751740 2.639108 2.751740 19 O 2.646484 2.721947 3.316725 2.646484 3.316725 16 17 18 19 16 H 0.000000 17 S 2.431782 0.000000 18 O 3.508411 1.445636 0.000000 19 O 2.721947 1.446367 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): 2.5188097 0.6836245 0.6075541 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 341.4017710760 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000274 0.000329 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100290960831 A.U. after 13 cycles NFock= 12 Conv=0.37D-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=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.00D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.52D-04 Max=6.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.00D-08 Max=6.98D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.13D-08 Max=1.89D-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 -0.000499956 -0.000149704 -0.000009608 2 6 -0.000105756 0.000034934 0.000023209 3 6 0.000261348 0.000199802 -0.000008407 4 6 0.000261347 0.000199802 0.000008407 5 6 -0.000105756 0.000034934 -0.000023209 6 6 -0.000499954 -0.000149703 0.000009608 7 1 -0.000064884 -0.000033960 0.000003449 8 1 -0.000009116 0.000002464 0.000002045 9 1 -0.000009116 0.000002464 -0.000002045 10 1 -0.000064884 -0.000033960 -0.000003449 11 6 0.000535185 0.000329499 0.000042935 12 1 0.000077342 0.000050528 0.000030354 13 1 0.000056849 0.000040731 -0.000042295 14 6 0.000535185 0.000329499 -0.000042935 15 1 0.000056849 0.000040731 0.000042295 16 1 0.000077342 0.000050528 -0.000030354 17 16 0.000171276 -0.000143174 0.000000000 18 8 0.000246820 -0.001098053 0.000000000 19 8 -0.000920121 0.000292640 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001098053 RMS 0.000260667 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 = 0.000000019 at pt 39 Maximum DWI gradient std dev = 0.016180621 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 = 17.09665 # 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 -1.456031 2.786496 -0.697725 2 6 0 -0.975629 1.677341 -1.409800 3 6 0 -0.488836 0.576271 -0.710202 4 6 0 -0.488836 0.576271 0.710202 5 6 0 -0.975629 1.677341 1.409800 6 6 0 -1.456031 2.786496 0.697725 7 1 0 -1.828000 3.653654 -1.242316 8 1 0 -0.977048 1.683198 -2.498156 9 1 0 -0.977048 1.683198 2.498156 10 1 0 -1.828000 3.653654 1.242316 11 6 0 0.097534 -0.640411 1.342578 12 1 0 -0.678145 -1.257833 1.840353 13 1 0 0.802882 -0.382790 2.158550 14 6 0 0.097534 -0.640411 -1.342578 15 1 0 0.802882 -0.382790 -2.158550 16 1 0 -0.678145 -1.257833 -1.840353 17 16 0 0.892524 -1.498931 0.000000 18 8 0 2.303532 -1.184205 0.000000 19 8 0 0.485969 -2.887032 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402876 0.000000 3 C 2.412616 1.392394 0.000000 4 C 2.793352 2.437977 1.420404 0.000000 5 C 2.429541 2.819599 2.437977 1.392394 0.000000 6 C 1.395450 2.429541 2.793352 2.412616 1.402876 7 H 1.089451 2.158796 3.398057 3.882779 3.415563 8 H 2.165235 1.088373 2.158800 3.428878 3.907961 9 H 3.414725 3.907961 3.428878 2.158800 1.088373 10 H 2.157333 3.415563 3.882779 3.398057 2.158796 11 C 4.280198 3.754896 2.457245 1.491324 2.555029 12 H 4.837720 4.389446 3.147238 2.162641 2.981463 13 H 4.827563 4.487802 3.289084 2.164727 2.822742 14 C 3.817472 2.555029 1.491324 2.457245 3.754896 15 H 4.157051 2.822742 2.164727 3.289084 4.487802 16 H 4.274026 2.981463 2.162641 3.147238 4.389446 17 S 4.936336 3.945407 2.592104 2.592104 3.945407 18 O 5.512495 4.574809 3.376534 3.376534 4.574809 19 O 6.037144 4.995729 3.667302 3.667302 4.995729 6 7 8 9 10 6 C 0.000000 7 H 2.157333 0.000000 8 H 3.414725 2.486755 0.000000 9 H 2.165235 4.312534 4.996312 0.000000 10 H 1.089451 2.484633 4.312534 2.486755 0.000000 11 C 3.817472 5.369205 4.615748 2.808780 4.707094 12 H 4.274026 5.911660 5.249921 3.028483 5.079618 13 H 4.157051 5.897484 5.396422 2.748052 4.904478 14 C 4.280198 4.707094 2.808780 4.615748 5.369205 15 H 4.827563 4.904478 2.748052 5.396422 5.897484 16 H 4.837720 5.079618 3.028483 5.249921 5.911660 17 S 4.936336 5.957662 4.456684 4.456684 5.957662 18 O 5.512495 6.482113 5.022448 5.022448 6.482113 19 O 6.037144 7.048289 5.410010 5.410010 7.048289 11 12 13 14 15 11 C 0.000000 12 H 1.109354 0.000000 13 H 1.108915 1.749397 0.000000 14 C 2.685157 3.333758 3.580752 0.000000 15 H 3.580752 4.353202 4.317100 1.108915 0.000000 16 H 3.333758 3.680706 4.353202 1.109354 1.749397 17 S 1.780893 2.431466 2.431696 1.780893 2.431696 18 O 2.639063 3.504670 2.748373 2.639063 2.748373 19 O 2.645884 2.719623 3.321295 2.645884 3.321295 16 17 18 19 16 H 0.000000 17 S 2.431466 0.000000 18 O 3.504670 1.445681 0.000000 19 O 2.719623 1.446414 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): 2.5196714 0.6828855 0.6068373 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 341.3591514853 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000281 0.000325 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100423277982 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=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.00D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.55D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.99D-08 Max=7.17D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.13D-08 Max=1.94D-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 -0.000468413 -0.000147680 -0.000009490 2 6 -0.000098884 0.000029579 0.000022741 3 6 0.000246021 0.000187921 -0.000008772 4 6 0.000246023 0.000187921 0.000008772 5 6 -0.000098885 0.000029579 -0.000022741 6 6 -0.000468416 -0.000147681 0.000009490 7 1 -0.000060514 -0.000033199 0.000003426 8 1 -0.000008512 0.000002049 0.000002009 9 1 -0.000008513 0.000002048 -0.000002009 10 1 -0.000060515 -0.000033200 -0.000003426 11 6 0.000508045 0.000311334 0.000039735 12 1 0.000074839 0.000048716 0.000027665 13 1 0.000052724 0.000038048 -0.000041706 14 6 0.000508045 0.000311334 -0.000039735 15 1 0.000052723 0.000038047 0.000041706 16 1 0.000074838 0.000048716 -0.000027664 17 16 0.000159538 -0.000130525 0.000000000 18 8 0.000216820 -0.001037629 -0.000000001 19 8 -0.000866963 0.000294622 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001037629 RMS 0.000246155 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.017271864 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 = 17.34096 # 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 -1.465693 2.783651 -0.697740 2 6 0 -0.977622 1.677848 -1.409720 3 6 0 -0.483675 0.579855 -0.710144 4 6 0 -0.483675 0.579855 0.710144 5 6 0 -0.977622 1.677848 1.409720 6 6 0 -1.465693 2.783651 0.697740 7 1 0 -1.843831 3.648134 -1.242334 8 1 0 -0.979113 1.683620 -2.498082 9 1 0 -0.979113 1.683620 2.498082 10 1 0 -1.843831 3.648134 1.242334 11 6 0 0.107880 -0.633855 1.343231 12 1 0 -0.663977 -1.248998 1.849848 13 1 0 0.819237 -0.372049 2.152749 14 6 0 0.107880 -0.633855 -1.343231 15 1 0 0.819237 -0.372049 -2.152749 16 1 0 -0.663977 -1.248998 -1.849848 17 16 0 0.893516 -1.499656 0.000000 18 8 0 2.307823 -1.199890 0.000000 19 8 0 0.472325 -2.883431 0.000000 --------------------------------------------------------------------- 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 2.437908 1.420289 0.000000 5 C 2.429486 2.819440 2.437908 1.392472 0.000000 6 C 1.395480 2.429486 2.793423 2.412722 1.402829 7 H 1.089450 2.158787 3.398174 3.882851 3.415514 8 H 2.165193 1.088378 2.158814 3.428771 3.907807 9 H 3.414690 3.907807 3.428771 2.158814 1.088378 10 H 2.157361 3.415514 3.882851 3.398174 2.158787 11 C 4.280309 3.755133 2.457515 1.491251 2.554742 12 H 4.836860 4.391991 3.151313 2.162438 2.976326 13 H 4.827488 4.485752 3.286314 2.164443 2.825398 14 C 3.817347 2.554742 1.491251 2.457515 3.755133 15 H 4.158894 2.825398 2.164443 3.286315 4.485752 16 H 4.269937 2.976326 2.162438 3.151313 4.391991 17 S 4.939578 3.947784 2.593324 2.593324 3.947784 18 O 5.531263 4.589427 3.385892 3.385892 4.589427 19 O 6.029807 4.989481 3.662320 3.662320 4.989481 6 7 8 9 10 6 C 0.000000 7 H 2.157361 0.000000 8 H 3.414690 2.486756 0.000000 9 H 2.165193 4.312513 4.996164 0.000000 10 H 1.089450 2.484668 4.312513 2.486756 0.000000 11 C 3.817347 5.369335 4.616052 2.808189 4.706887 12 H 4.269937 5.910630 5.253957 3.019896 5.073759 13 H 4.158894 5.897491 5.393521 2.753016 4.907409 14 C 4.280309 4.706887 2.808189 4.616052 5.369335 15 H 4.827488 4.907409 2.753016 5.393521 5.897491 16 H 4.836860 5.073759 3.019896 5.253957 5.910630 17 S 4.939578 5.961225 4.458744 4.458744 5.961225 18 O 5.531263 6.502535 5.035771 5.035772 6.502535 19 O 6.029807 7.040548 5.404169 5.404169 7.040548 11 12 13 14 15 11 C 0.000000 12 H 1.109425 0.000000 13 H 1.109005 1.749490 0.000000 14 C 2.686462 3.342143 3.577213 0.000000 15 H 3.577213 4.357723 4.305498 1.109005 0.000000 16 H 3.342143 3.699696 4.357723 1.109425 1.749490 17 S 1.780759 2.431162 2.431326 1.780759 2.431326 18 O 2.639018 3.500850 2.745093 2.639018 2.745093 19 O 2.645313 2.717442 3.325916 2.645313 3.325916 16 17 18 19 16 H 0.000000 17 S 2.431162 0.000000 18 O 3.500850 1.445727 0.000000 19 O 2.717442 1.446456 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): 2.5204808 0.6821837 0.6061565 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 341.3186440835 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000288 0.000322 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100548128167 A.U. after 12 cycles NFock= 11 Conv=0.96D-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=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.00D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.58D-04 Max=6.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=4.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.74D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.99D-08 Max=7.33D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.12D-08 Max=1.98D-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 -0.000437792 -0.000145139 -0.000009354 2 6 -0.000092186 0.000024625 0.000022296 3 6 0.000231075 0.000176394 -0.000009141 4 6 0.000231072 0.000176393 0.000009141 5 6 -0.000092181 0.000024627 -0.000022296 6 6 -0.000437785 -0.000145136 0.000009354 7 1 -0.000056278 -0.000032396 0.000003405 8 1 -0.000007929 0.000001668 0.000001973 9 1 -0.000007927 0.000001669 -0.000001973 10 1 -0.000056275 -0.000032395 -0.000003405 11 6 0.000481106 0.000293394 0.000036666 12 1 0.000072298 0.000046931 0.000024998 13 1 0.000048636 0.000035387 -0.000041056 14 6 0.000481106 0.000293393 -0.000036665 15 1 0.000048638 0.000035389 0.000041058 16 1 0.000072300 0.000046931 -0.000025000 17 16 0.000148362 -0.000118755 0.000000000 18 8 0.000188387 -0.000978152 0.000000001 19 8 -0.000814628 0.000295170 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978152 RMS 0.000231934 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 = 0.000000015 at pt 46 Maximum DWI gradient std dev = 0.018483468 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 = 17.58527 # 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 -1.475284 2.780693 -0.697755 2 6 0 -0.979592 1.678283 -1.409644 3 6 0 -0.478524 0.583413 -0.710089 4 6 0 -0.478524 0.583413 0.710089 5 6 0 -0.979592 1.678284 1.409644 6 6 0 -1.475284 2.780693 0.697755 7 1 0 -1.859550 3.642466 -1.242351 8 1 0 -0.981154 1.683972 -2.498012 9 1 0 -0.981154 1.683973 2.498012 10 1 0 -1.859550 3.642466 1.242351 11 6 0 0.118268 -0.627290 1.343856 12 1 0 -0.649651 -1.240125 1.859325 13 1 0 0.835625 -0.361295 2.146807 14 6 0 0.118268 -0.627289 -1.343856 15 1 0 0.835625 -0.361295 -2.146807 16 1 0 -0.649651 -1.240125 -1.859325 17 16 0 0.894479 -1.500329 0.000000 18 8 0 2.311933 -1.215569 0.000000 19 8 0 0.458686 -2.879614 0.000000 --------------------------------------------------------------------- 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 2.437843 1.420179 0.000000 5 C 2.429434 2.819289 2.437843 1.392547 0.000000 6 C 1.395510 2.429434 2.793491 2.412824 1.402784 7 H 1.089449 2.158779 3.398285 3.882919 3.415468 8 H 2.165152 1.088383 2.158827 3.428670 3.907661 9 H 3.414657 3.907661 3.428670 2.158827 1.088383 10 H 2.157388 3.415468 3.882919 3.398285 2.158779 11 C 4.280412 3.755360 2.457774 1.491182 2.554465 12 H 4.836042 4.394557 3.155387 2.162248 2.971225 13 H 4.827413 4.483664 3.283492 2.164167 2.828127 14 C 3.817224 2.554465 1.491182 2.457774 3.755360 15 H 4.160786 2.828127 2.164167 3.283492 4.483663 16 H 4.265898 2.971225 2.162248 3.155387 4.394557 17 S 4.942650 3.950040 2.594484 2.594484 3.950040 18 O 5.549773 4.603870 3.395175 3.395175 4.603869 19 O 6.022141 4.982989 3.657205 3.657205 4.982989 6 7 8 9 10 6 C 0.000000 7 H 2.157388 0.000000 8 H 3.414657 2.486758 0.000000 9 H 2.165152 4.312492 4.996023 0.000000 10 H 1.089449 2.484701 4.312492 2.486758 0.000000 11 C 3.817224 5.369455 4.616342 2.807621 4.706685 12 H 4.265898 5.909648 5.258005 3.011339 5.067959 13 H 4.160786 5.897496 5.390561 2.758106 4.910409 14 C 4.280412 4.706685 2.807621 4.616342 5.369455 15 H 4.827413 4.910409 2.758106 5.390561 5.897496 16 H 4.836042 5.067959 3.011338 5.258006 5.909649 17 S 4.942650 5.964600 4.460699 4.460699 5.964600 18 O 5.549773 6.522669 5.048943 5.048943 6.522669 19 O 6.022141 7.032439 5.398104 5.398104 7.032439 11 12 13 14 15 11 C 0.000000 12 H 1.109493 0.000000 13 H 1.109091 1.749580 0.000000 14 C 2.687712 3.350468 3.573525 0.000000 15 H 3.573525 4.362050 4.293614 1.109091 0.000000 16 H 3.350468 3.718650 4.362050 1.109493 1.749580 17 S 1.780632 2.430871 2.430975 1.780632 2.430975 18 O 2.638974 3.496951 2.741906 2.638974 2.741906 19 O 2.644769 2.715406 3.330585 2.644769 3.330585 16 17 18 19 16 H 0.000000 17 S 2.430871 0.000000 18 O 3.496951 1.445774 0.000000 19 O 2.715406 1.446494 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): 2.5212395 0.6815190 0.6055116 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 341.2802482367 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000295 0.000318 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100665648018 A.U. after 12 cycles NFock= 11 Conv=0.94D-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=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.00D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.61D-04 Max=6.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=4.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.72D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.98D-08 Max=7.46D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.12D-08 Max=2.01D-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 -0.000408034 -0.000142123 -0.000009272 2 6 -0.000085683 0.000020144 0.000021875 3 6 0.000216499 0.000165179 -0.000009445 4 6 0.000216503 0.000165180 0.000009443 5 6 -0.000085688 0.000020142 -0.000021875 6 6 -0.000408046 -0.000142129 0.000009272 7 1 -0.000052159 -0.000031547 0.000003385 8 1 -0.000007357 0.000001326 0.000001939 9 1 -0.000007362 0.000001324 -0.000001939 10 1 -0.000052163 -0.000031548 -0.000003385 11 6 0.000454371 0.000275687 0.000033741 12 1 0.000069721 0.000045153 0.000022363 13 1 0.000044594 0.000032753 -0.000040350 14 6 0.000454371 0.000275687 -0.000033742 15 1 0.000044590 0.000032749 0.000040347 16 1 0.000069719 0.000045154 -0.000022357 17 16 0.000137703 -0.000107851 0.000000000 18 8 0.000161539 -0.000919592 -0.000000004 19 8 -0.000763118 0.000294311 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919592 RMS 0.000217996 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.019812047 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 = 17.82958 # 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 -1.484804 2.777621 -0.697769 2 6 0 -0.981537 1.678648 -1.409572 3 6 0 -0.473381 0.586945 -0.710037 4 6 0 -0.473381 0.586945 0.710037 5 6 0 -0.981538 1.678648 1.409572 6 6 0 -1.484804 2.777620 0.697769 7 1 0 -1.875158 3.636651 -1.242366 8 1 0 -0.983169 1.684255 -2.497945 9 1 0 -0.983170 1.684255 2.497945 10 1 0 -1.875158 3.636651 1.242366 11 6 0 0.128698 -0.620715 1.344453 12 1 0 -0.635168 -1.231212 1.868779 13 1 0 0.852039 -0.350533 2.140723 14 6 0 0.128697 -0.620715 -1.344453 15 1 0 0.852038 -0.350533 -2.140723 16 1 0 -0.635169 -1.231212 -1.868778 17 16 0 0.895415 -1.500950 0.000000 18 8 0 2.315857 -1.231242 0.000000 19 8 0 0.445056 -2.875584 0.000000 --------------------------------------------------------------------- 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 2.793556 2.437782 1.420073 0.000000 5 C 2.429384 2.819145 2.437782 1.392619 0.000000 6 C 1.395539 2.429384 2.793556 2.412920 1.402741 7 H 1.089448 2.158771 3.398391 3.882984 3.415423 8 H 2.165113 1.088388 2.158839 3.428574 3.907521 9 H 3.414626 3.907521 3.428574 2.158839 1.088388 10 H 2.157415 3.415423 3.882984 3.398391 2.158771 11 C 4.280507 3.755575 2.458022 1.491116 2.554199 12 H 4.835265 4.397140 3.159456 2.162072 2.966164 13 H 4.827341 4.481537 3.280615 2.163901 2.830929 14 C 3.817102 2.554199 1.491116 2.458022 3.755575 15 H 4.162727 2.830929 2.163901 3.280615 4.481537 16 H 4.261911 2.966164 2.162072 3.159456 4.397140 17 S 4.945553 3.952175 2.595585 2.595585 3.952175 18 O 5.568024 4.618135 3.404381 3.404381 4.618135 19 O 6.014147 4.976252 3.651957 3.651957 4.976252 6 7 8 9 10 6 C 0.000000 7 H 2.157415 0.000000 8 H 3.414626 2.486759 0.000000 9 H 2.165113 4.312473 4.995889 0.000000 10 H 1.089448 2.484733 4.312473 2.486759 0.000000 11 C 3.817102 5.369566 4.616617 2.807076 4.706488 12 H 4.261911 5.908714 5.262065 3.002816 5.062219 13 H 4.162727 5.897503 5.387540 2.763324 4.913480 14 C 4.280507 4.706488 2.807076 4.616617 5.369566 15 H 4.827341 4.913480 2.763324 5.387541 5.897503 16 H 4.835265 5.062219 3.002816 5.262065 5.908713 17 S 4.945553 5.967789 4.462549 4.462549 5.967789 18 O 5.568024 6.542513 5.061959 5.061959 6.542513 19 O 6.014147 7.023964 5.391817 5.391816 7.023964 11 12 13 14 15 11 C 0.000000 12 H 1.109556 0.000000 13 H 1.109174 1.749667 0.000000 14 C 2.688906 3.358728 3.569688 0.000000 15 H 3.569688 4.366175 4.281447 1.109174 0.000000 16 H 3.358728 3.737557 4.366175 1.109556 1.749667 17 S 1.780512 2.430592 2.430645 1.780512 2.430645 18 O 2.638933 3.492977 2.738815 2.638933 2.738816 19 O 2.644252 2.713517 3.335298 2.644252 3.335298 16 17 18 19 16 H 0.000000 17 S 2.430592 0.000000 18 O 3.492977 1.445821 0.000000 19 O 2.713517 1.446527 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): 2.5219486 0.6808913 0.6049026 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 341.2439619988 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000302 0.000314 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100775968373 A.U. after 12 cycles NFock= 11 Conv=0.80D-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=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.01D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.64D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.71D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.98D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.12D-08 Max=2.04D-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 -0.000379152 -0.000138630 -0.000009176 2 6 -0.000079372 0.000016057 0.000021472 3 6 0.000202274 0.000154295 -0.000009743 4 6 0.000202268 0.000154294 0.000009745 5 6 -0.000079364 0.000016059 -0.000021471 6 6 -0.000379136 -0.000138621 0.000009176 7 1 -0.000048168 -0.000030659 0.000003366 8 1 -0.000006813 0.000001011 0.000001907 9 1 -0.000006806 0.000001014 -0.000001907 10 1 -0.000048162 -0.000030657 -0.000003367 11 6 0.000427844 0.000258204 0.000030954 12 1 0.000067102 0.000043385 0.000019748 13 1 0.000040586 0.000030138 -0.000039580 14 6 0.000427843 0.000258204 -0.000030952 15 1 0.000040592 0.000030143 0.000039584 16 1 0.000067105 0.000043384 -0.000019757 17 16 0.000127532 -0.000097786 -0.000000001 18 8 0.000136226 -0.000861937 0.000000006 19 8 -0.000712398 0.000292101 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000861937 RMS 0.000204327 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 = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.021288000 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 = 18.07389 # 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 -1.494254 2.774435 -0.697783 2 6 0 -0.983459 1.678941 -1.409504 3 6 0 -0.468245 0.590451 -0.709987 4 6 0 -0.468245 0.590451 0.709987 5 6 0 -0.983458 1.678941 1.409504 6 6 0 -1.494254 2.774435 0.697783 7 1 0 -1.890657 3.630689 -1.242381 8 1 0 -0.985160 1.684468 -2.497881 9 1 0 -0.985159 1.684468 2.497881 10 1 0 -1.890656 3.630689 1.242381 11 6 0 0.139166 -0.614133 1.345020 12 1 0 -0.620533 -1.222262 1.878203 13 1 0 0.868474 -0.339767 2.134499 14 6 0 0.139166 -0.614133 -1.345020 15 1 0 0.868474 -0.339766 -2.134499 16 1 0 -0.620533 -1.222262 -1.878204 17 16 0 0.896324 -1.501519 0.000000 18 8 0 2.319597 -1.246906 0.000000 19 8 0 0.431436 -2.871339 0.000000 --------------------------------------------------------------------- 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 1.419973 0.000000 5 C 2.429337 2.819008 2.437723 1.392687 0.000000 6 C 1.395567 2.429337 2.793616 2.413012 1.402699 7 H 1.089447 2.158764 3.398491 3.883045 3.415381 8 H 2.165077 1.088392 2.158851 3.428482 3.907389 9 H 3.414597 3.907389 3.428482 2.158851 1.088392 10 H 2.157440 3.415381 3.883045 3.398491 2.158764 11 C 4.280596 3.755779 2.458257 1.491053 2.553944 12 H 4.834530 4.399740 3.163518 2.161909 2.961143 13 H 4.827272 4.479374 3.277686 2.163645 2.833805 14 C 3.816984 2.553944 1.491053 2.458257 3.755779 15 H 4.164719 2.833805 2.163645 3.277686 4.479374 16 H 4.257976 2.961143 2.161909 3.163519 4.399740 17 S 4.948287 3.954189 2.596627 2.596627 3.954189 18 O 5.586013 4.632219 3.413507 3.413507 4.632219 19 O 6.005826 4.969273 3.646574 3.646574 4.969273 6 7 8 9 10 6 C 0.000000 7 H 2.157440 0.000000 8 H 3.414597 2.486761 0.000000 9 H 2.165077 4.312455 4.995762 0.000000 10 H 1.089447 2.484762 4.312455 2.486761 0.000000 11 C 3.816984 5.369669 4.616878 2.806557 4.706297 12 H 4.257976 5.907825 5.266132 2.994333 5.056542 13 H 4.164719 5.897512 5.384462 2.768669 4.916625 14 C 4.280596 4.706297 2.806557 4.616878 5.369669 15 H 4.827272 4.916624 2.768669 5.384462 5.897511 16 H 4.834530 5.056542 2.994333 5.266132 5.907825 17 S 4.948287 5.970790 4.464292 4.464292 5.970790 18 O 5.586013 6.562064 5.074818 5.074818 6.562064 19 O 6.005826 7.015126 5.385307 5.385307 7.015126 11 12 13 14 15 11 C 0.000000 12 H 1.109616 0.000000 13 H 1.109254 1.749751 0.000000 14 C 2.690041 3.366918 3.565701 0.000000 15 H 3.565701 4.370094 4.268998 1.109254 0.000000 16 H 3.366918 3.756407 4.370094 1.109616 1.749751 17 S 1.780399 2.430327 2.430336 1.780399 2.430336 18 O 2.638894 3.488928 2.735826 2.638894 2.735826 19 O 2.643763 2.711779 3.340052 2.643763 3.340052 16 17 18 19 16 H 0.000000 17 S 2.430327 0.000000 18 O 3.488928 1.445868 0.000000 19 O 2.711779 1.446557 2.490770 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): 2.5226095 0.6803005 0.6043293 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 341.2097842206 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000309 0.000311 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100879214091 A.U. after 12 cycles NFock= 11 Conv=0.78D-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=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.01D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.67D-04 Max=6.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.69D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.98D-08 Max=7.62D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.12D-08 Max=2.05D-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 -0.000351071 -0.000134641 -0.000009063 2 6 -0.000073211 0.000012351 0.000021095 3 6 0.000188345 0.000143731 -0.000010057 4 6 0.000188358 0.000143736 0.000010055 5 6 -0.000073220 0.000012350 -0.000021097 6 6 -0.000351088 -0.000134650 0.000009063 7 1 -0.000044276 -0.000029727 0.000003348 8 1 -0.000006271 0.000000735 0.000001877 9 1 -0.000006277 0.000000733 -0.000001876 10 1 -0.000044284 -0.000029729 -0.000003346 11 6 0.000401515 0.000240938 0.000028293 12 1 0.000064452 0.000041622 0.000017184 13 1 0.000036631 0.000027559 -0.000038757 14 6 0.000401515 0.000240938 -0.000028297 15 1 0.000036624 0.000027554 0.000038755 16 1 0.000064451 0.000041624 -0.000017174 17 16 0.000117847 -0.000088543 0.000000003 18 8 0.000112421 -0.000805157 -0.000000006 19 8 -0.000662462 0.000288577 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805157 RMS 0.000190917 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.022939200 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 = 18.31820 # 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 -1.503632 2.771136 -0.697796 2 6 0 -0.985353 1.679163 -1.409440 3 6 0 -0.463115 0.593931 -0.709939 4 6 0 -0.463115 0.593931 0.709939 5 6 0 -0.985353 1.679163 1.409440 6 6 0 -1.503633 2.771136 0.697796 7 1 0 -1.906045 3.624580 -1.242395 8 1 0 -0.987122 1.684612 -2.497821 9 1 0 -0.987122 1.684612 2.497821 10 1 0 -1.906046 3.624580 1.242395 11 6 0 0.149673 -0.607544 1.345558 12 1 0 -0.605748 -1.213273 1.887595 13 1 0 0.884926 -0.329000 2.128135 14 6 0 0.149672 -0.607544 -1.345558 15 1 0 0.884926 -0.329000 -2.128135 16 1 0 -0.605748 -1.213273 -1.887594 17 16 0 0.897203 -1.502036 0.000000 18 8 0 2.323150 -1.262558 0.000000 19 8 0 0.417829 -2.866881 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402660 0.000000 3 C 2.413098 1.392753 0.000000 4 C 2.793674 2.437668 1.419879 0.000000 5 C 2.429293 2.818879 2.437668 1.392753 0.000000 6 C 1.395593 2.429293 2.793674 2.413098 1.402660 7 H 1.089446 2.158756 3.398586 3.883103 3.415341 8 H 2.165042 1.088397 2.158863 3.428395 3.907265 9 H 3.414570 3.907265 3.428395 2.158863 1.088397 10 H 2.157463 3.415341 3.883103 3.398586 2.158756 11 C 4.280677 3.755972 2.458480 1.490994 2.553702 12 H 4.833835 4.402354 3.167573 2.161759 2.956166 13 H 4.827209 4.477175 3.274704 2.163400 2.836756 14 C 3.816869 2.553702 1.490994 2.458480 3.755972 15 H 4.166764 2.836756 2.163400 3.274704 4.477175 16 H 4.254095 2.956166 2.161759 3.167572 4.402354 17 S 4.950852 3.956080 2.597607 2.597607 3.956080 18 O 5.603737 4.646120 3.422549 3.422549 4.646120 19 O 5.997180 4.962052 3.641058 3.641058 4.962052 6 7 8 9 10 6 C 0.000000 7 H 2.157463 0.000000 8 H 3.414570 2.486763 0.000000 9 H 2.165042 4.312437 4.995642 0.000000 10 H 1.089446 2.484790 4.312437 2.486763 0.000000 11 C 3.816869 5.369763 4.617125 2.806064 4.706113 12 H 4.254095 5.906982 5.270205 2.985893 5.050929 13 H 4.166764 5.897524 5.381326 2.774142 4.919843 14 C 4.280677 4.706113 2.806064 4.617125 5.369763 15 H 4.827209 4.919843 2.774142 5.381326 5.897525 16 H 4.833834 5.050929 2.985894 5.270204 5.906982 17 S 4.950852 5.973604 4.465929 4.465929 5.973604 18 O 5.603737 6.581319 5.087516 5.087516 6.581319 19 O 5.997180 7.005927 5.378577 5.378577 7.005927 11 12 13 14 15 11 C 0.000000 12 H 1.109672 0.000000 13 H 1.109330 1.749831 0.000000 14 C 2.691115 3.375032 3.561562 0.000000 15 H 3.561562 4.373801 4.256270 1.109330 0.000000 16 H 3.375032 3.775189 4.373801 1.109672 1.749831 17 S 1.780293 2.430074 2.430046 1.780293 2.430046 18 O 2.638858 3.484807 2.732943 2.638858 2.732943 19 O 2.643300 2.710193 3.344844 2.643300 3.344844 16 17 18 19 16 H 0.000000 17 S 2.430074 0.000000 18 O 3.484808 1.445916 0.000000 19 O 2.710193 1.446582 2.490803 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): 2.5232234 0.6797465 0.6037916 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 341.1777141183 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000315 0.000307 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100975503871 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=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.01D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.70D-04 Max=6.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.68D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.98D-08 Max=7.66D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.12D-08 Max=2.06D-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 -0.000323801 -0.000130217 -0.000008964 2 6 -0.000067262 0.000009042 0.000020742 3 6 0.000174746 0.000133475 -0.000010341 4 6 0.000174729 0.000133468 0.000010345 5 6 -0.000067256 0.000009043 -0.000020741 6 6 -0.000323782 -0.000130207 0.000008964 7 1 -0.000040510 -0.000028760 0.000003330 8 1 -0.000005760 0.000000487 0.000001848 9 1 -0.000005753 0.000000489 -0.000001848 10 1 -0.000040501 -0.000028757 -0.000003331 11 6 0.000375382 0.000223886 0.000025786 12 1 0.000061761 0.000039866 0.000014636 13 1 0.000032705 0.000024996 -0.000037870 14 6 0.000375383 0.000223885 -0.000025782 15 1 0.000032712 0.000025001 0.000037872 16 1 0.000061763 0.000039864 -0.000014646 17 16 0.000108630 -0.000080076 -0.000000006 18 8 0.000090100 -0.000749232 0.000000008 19 8 -0.000613287 0.000283745 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749232 RMS 0.000177753 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 = 0.000000022 at pt 13 Maximum DWI gradient std dev = 0.024795843 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 = 18.56251 # 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 -1.512941 2.767723 -0.697809 2 6 0 -0.987221 1.679314 -1.409379 3 6 0 -0.457990 0.597386 -0.709895 4 6 0 -0.457990 0.597386 0.709895 5 6 0 -0.987221 1.679314 1.409379 6 6 0 -1.512941 2.767723 0.697809 7 1 0 -1.921328 3.618324 -1.242408 8 1 0 -0.989057 1.684687 -2.497765 9 1 0 -0.989056 1.684687 2.497765 10 1 0 -1.921327 3.618324 1.242408 11 6 0 0.160214 -0.600951 1.346064 12 1 0 -0.590816 -1.204247 1.896947 13 1 0 0.901389 -0.318238 2.121632 14 6 0 0.160215 -0.600950 -1.346064 15 1 0 0.901390 -0.318237 -2.121632 16 1 0 -0.590816 -1.204247 -1.896947 17 16 0 0.898055 -1.502502 0.000000 18 8 0 2.326515 -1.278196 0.000000 19 8 0 0.404237 -2.862211 0.000000 --------------------------------------------------------------------- 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 2.818758 2.437617 1.392814 0.000000 6 C 1.395618 2.429251 2.793728 2.413179 1.402622 7 H 1.089445 2.158749 3.398675 3.883157 3.415303 8 H 2.165009 1.088400 2.158873 3.428314 3.907148 9 H 3.414545 3.907148 3.428314 2.158873 1.088400 10 H 2.157486 3.415303 3.883157 3.398675 2.158749 11 C 4.280751 3.756152 2.458690 1.490939 2.553473 12 H 4.833179 4.404980 3.171616 2.161623 2.951234 13 H 4.827152 4.474942 3.271670 2.163165 2.839782 14 C 3.816759 2.553473 1.490939 2.458690 3.756152 15 H 4.168863 2.839783 2.163165 3.271670 4.474941 16 H 4.250270 2.951234 2.161623 3.171616 4.404980 17 S 4.953248 3.957849 2.598527 2.598527 3.957849 18 O 5.621194 4.659835 3.431505 3.431505 4.659834 19 O 5.988210 4.954589 3.635408 3.635409 4.954589 6 7 8 9 10 6 C 0.000000 7 H 2.157486 0.000000 8 H 3.414545 2.486766 0.000000 9 H 2.165009 4.312421 4.995530 0.000000 10 H 1.089445 2.484816 4.312421 2.486766 0.000000 11 C 3.816759 5.369850 4.617357 2.805598 4.705937 12 H 4.250270 5.906183 5.274279 2.977502 5.045381 13 H 4.168863 5.897543 5.378134 2.779743 4.923138 14 C 4.280751 4.705937 2.805598 4.617357 5.369849 15 H 4.827152 4.923138 2.779743 5.378133 5.897543 16 H 4.833179 5.045381 2.977502 5.274280 5.906184 17 S 4.953248 5.976233 4.467460 4.467460 5.976233 18 O 5.621194 6.600277 5.100051 5.100051 6.600276 19 O 5.988211 6.996368 5.371627 5.371627 6.996368 11 12 13 14 15 11 C 0.000000 12 H 1.109723 0.000000 13 H 1.109402 1.749907 0.000000 14 C 2.692128 3.383065 3.557272 0.000000 15 H 3.557272 4.377290 4.243264 1.109402 0.000000 16 H 3.383066 3.793894 4.377290 1.109723 1.749907 17 S 1.780194 2.429835 2.429777 1.780194 2.429777 18 O 2.638827 3.480617 2.730169 2.638827 2.730169 19 O 2.642864 2.708760 3.349669 2.642864 3.349669 16 17 18 19 16 H 0.000000 17 S 2.429835 0.000000 18 O 3.480617 1.445963 0.000000 19 O 2.708760 1.446604 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): 2.5237916 0.6792293 0.6032896 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 341.1477499551 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000322 0.000303 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101064949993 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=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.01D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.73D-04 Max=6.86D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=4.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.70D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.97D-08 Max=7.67D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.12D-08 Max=2.06D-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 -0.000297254 -0.000125316 -0.000008862 2 6 -0.000061470 0.000006104 0.000020410 3 6 0.000161387 0.000123504 -0.000010628 4 6 0.000161399 0.000123509 0.000010624 5 6 -0.000061472 0.000006106 -0.000020410 6 6 -0.000297274 -0.000125327 0.000008862 7 1 -0.000036830 -0.000027750 0.000003315 8 1 -0.000005252 0.000000273 0.000001822 9 1 -0.000005260 0.000000270 -0.000001821 10 1 -0.000036838 -0.000027752 -0.000003313 11 6 0.000349436 0.000207032 0.000023409 12 1 0.000059036 0.000038111 0.000012146 13 1 0.000028838 0.000022474 -0.000036927 14 6 0.000349436 0.000207034 -0.000023412 15 1 0.000028831 0.000022469 0.000036925 16 1 0.000059035 0.000038113 -0.000012136 17 16 0.000099880 -0.000072381 0.000000008 18 8 0.000069220 -0.000694136 -0.000000009 19 8 -0.000564847 0.000277662 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694136 RMS 0.000164824 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 = 0.000000022 at pt 15 Maximum DWI gradient std dev = 0.026904844 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 = 18.80682 # 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 -1.522179 2.764198 -0.697821 2 6 0 -0.989061 1.679394 -1.409323 3 6 0 -0.452869 0.600815 -0.709853 4 6 0 -0.452869 0.600815 0.709853 5 6 0 -0.989061 1.679394 1.409323 6 6 0 -1.522180 2.764198 0.697821 7 1 0 -1.936502 3.611922 -1.242420 8 1 0 -0.990963 1.684693 -2.497712 9 1 0 -0.990963 1.684693 2.497712 10 1 0 -1.936503 3.611922 1.242420 11 6 0 0.170791 -0.594353 1.346538 12 1 0 -0.575741 -1.195184 1.906255 13 1 0 0.917859 -0.307483 2.114991 14 6 0 0.170790 -0.594353 -1.346538 15 1 0 0.917859 -0.307483 -2.114991 16 1 0 -0.575741 -1.195184 -1.906255 17 16 0 0.898878 -1.502917 0.000000 18 8 0 2.329691 -1.293817 0.000000 19 8 0 0.390663 -2.857328 0.000000 --------------------------------------------------------------------- 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 1.395642 2.429212 2.793778 2.413254 1.402587 7 H 1.089444 2.158742 3.398759 3.883208 3.415267 8 H 2.164978 1.088404 2.158883 3.428238 3.907039 9 H 3.414521 3.907039 3.428238 2.158883 1.088404 10 H 2.157506 3.415267 3.883208 3.398759 2.158742 11 C 4.280819 3.756321 2.458886 1.490887 2.553257 12 H 4.832563 4.407617 3.175647 2.161501 2.946349 13 H 4.827103 4.472674 3.268584 2.162941 2.842884 14 C 3.816653 2.553257 1.490887 2.458886 3.756321 15 H 4.171017 2.842884 2.162941 3.268584 4.472674 16 H 4.246500 2.946349 2.161501 3.175646 4.407617 17 S 4.955476 3.959495 2.599384 2.599384 3.959495 18 O 5.638381 4.673359 3.440372 3.440372 4.673360 19 O 5.978919 4.946885 3.629626 3.629626 4.946885 6 7 8 9 10 6 C 0.000000 7 H 2.157506 0.000000 8 H 3.414521 2.486768 0.000000 9 H 2.164978 4.312406 4.995425 0.000000 10 H 1.089444 2.484840 4.312406 2.486768 0.000000 11 C 3.816653 5.369928 4.617573 2.805160 4.705770 12 H 4.246500 5.905429 5.278355 2.969162 5.039902 13 H 4.171017 5.897569 5.374886 2.785470 4.926509 14 C 4.280819 4.705770 2.805160 4.617573 5.369928 15 H 4.827103 4.926509 2.785470 5.374886 5.897569 16 H 4.832562 5.039902 2.969162 5.278354 5.905429 17 S 4.955476 5.978675 4.468884 4.468884 5.978675 18 O 5.638382 6.618934 5.112419 5.112420 6.618934 19 O 5.978919 6.986451 5.364458 5.364458 6.986451 11 12 13 14 15 11 C 0.000000 12 H 1.109771 0.000000 13 H 1.109471 1.749979 0.000000 14 C 2.693076 3.391013 3.552828 0.000000 15 H 3.552828 4.380556 4.229981 1.109471 0.000000 16 H 3.391013 3.812509 4.380556 1.109771 1.749979 17 S 1.780102 2.429611 2.429528 1.780102 2.429528 18 O 2.638800 3.476359 2.727510 2.638800 2.727510 19 O 2.642455 2.707483 3.354524 2.642454 3.354524 16 17 18 19 16 H 0.000000 17 S 2.429611 0.000000 18 O 3.476359 1.446011 0.000000 19 O 2.707483 1.446621 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): 2.5243150 0.6787486 0.6028230 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 341.1198909060 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000328 0.000299 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147658196 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=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.01D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.76D-04 Max=6.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.51D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.72D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.97D-08 Max=7.64D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.11D-08 Max=2.05D-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 -0.000271460 -0.000120006 -0.000008786 2 6 -0.000055885 0.000003565 0.000020101 3 6 0.000148319 0.000113810 -0.000010861 4 6 0.000148311 0.000113806 0.000010865 5 6 -0.000055885 0.000003563 -0.000020100 6 6 -0.000271442 -0.000119997 0.000008787 7 1 -0.000033262 -0.000026704 0.000003299 8 1 -0.000004774 0.000000084 0.000001797 9 1 -0.000004767 0.000000086 -0.000001797 10 1 -0.000033255 -0.000026702 -0.000003300 11 6 0.000323658 0.000190390 0.000021204 12 1 0.000056270 0.000036359 0.000009674 13 1 0.000025004 0.000019969 -0.000035922 14 6 0.000323659 0.000190389 -0.000021202 15 1 0.000025011 0.000019973 0.000035924 16 1 0.000056270 0.000036357 -0.000009682 17 16 0.000091582 -0.000065422 -0.000000009 18 8 0.000049785 -0.000639830 0.000000009 19 8 -0.000517139 0.000270309 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639830 RMS 0.000152118 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 = 0.000000012 at pt 64 Maximum DWI gradient std dev = 0.029316639 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 = 19.05113 # 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 -1.531348 2.760559 -0.697832 2 6 0 -0.990872 1.679403 -1.409270 3 6 0 -0.447750 0.604218 -0.709814 4 6 0 -0.447750 0.604218 0.709814 5 6 0 -0.990872 1.679403 1.409270 6 6 0 -1.531348 2.760560 0.697832 7 1 0 -1.951573 3.605372 -1.242431 8 1 0 -0.992841 1.684630 -2.497664 9 1 0 -0.992840 1.684630 2.497664 10 1 0 -1.951572 3.605372 1.242431 11 6 0 0.181398 -0.587752 1.346980 12 1 0 -0.560527 -1.186085 1.915513 13 1 0 0.934330 -0.296741 2.108213 14 6 0 0.181399 -0.587752 -1.346980 15 1 0 0.934330 -0.296741 -2.108213 16 1 0 -0.560526 -1.186085 -1.915514 17 16 0 0.899672 -1.503279 0.000000 18 8 0 2.332677 -1.309420 0.000000 19 8 0 0.377108 -2.852234 0.000000 --------------------------------------------------------------------- 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 1.395664 2.429175 2.793825 2.413324 1.402554 7 H 1.089443 2.158735 3.398836 3.883255 3.415234 8 H 2.164950 1.088408 2.158893 3.428167 3.906938 9 H 3.414499 3.906938 3.428167 2.158893 1.088408 10 H 2.157526 3.415234 3.883255 3.398836 2.158735 11 C 4.280881 3.756478 2.459070 1.490839 2.553055 12 H 4.831984 4.410262 3.179662 2.161392 2.941514 13 H 4.827063 4.470373 3.265448 2.162728 2.846062 14 C 3.816554 2.553055 1.490839 2.459070 3.756478 15 H 4.173227 2.846062 2.162728 3.265448 4.470373 16 H 4.242788 2.941514 2.161392 3.179662 4.410262 17 S 4.957535 3.961019 2.600179 2.600179 3.961019 18 O 5.655297 4.686692 3.449148 3.449148 4.686692 19 O 5.969307 4.938942 3.623712 3.623712 4.938942 6 7 8 9 10 6 C 0.000000 7 H 2.157526 0.000000 8 H 3.414499 2.486770 0.000000 9 H 2.164950 4.312392 4.995327 0.000000 10 H 1.089443 2.484863 4.312392 2.486770 0.000000 11 C 3.816554 5.370000 4.617774 2.804751 4.705612 12 H 4.242788 5.904717 5.282427 2.960879 5.034493 13 H 4.173227 5.897604 5.371584 2.791324 4.929959 14 C 4.280881 4.705612 2.804751 4.617774 5.370000 15 H 4.827063 4.929959 2.791324 5.371584 5.897604 16 H 4.831985 5.034492 2.960878 5.282427 5.904718 17 S 4.957535 5.980933 4.470201 4.470201 5.980933 18 O 5.655297 6.637289 5.124619 5.124619 6.637289 19 O 5.969307 6.976178 5.357072 5.357072 6.976178 11 12 13 14 15 11 C 0.000000 12 H 1.109814 0.000000 13 H 1.109536 1.750046 0.000000 14 C 2.693959 3.398870 3.548232 0.000000 15 H 3.548232 4.383595 4.216425 1.109536 0.000000 16 H 3.398870 3.831027 4.383595 1.109814 1.750046 17 S 1.780018 2.429400 2.429300 1.780018 2.429300 18 O 2.638780 3.472035 2.724968 2.638780 2.724968 19 O 2.642070 2.706363 3.359405 2.642070 3.359405 16 17 18 19 16 H 0.000000 17 S 2.429400 0.000000 18 O 3.472035 1.446058 0.000000 19 O 2.706363 1.446634 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): 2.5247947 0.6783045 0.6023918 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 341.0941346796 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000334 0.000295 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101223727462 A.U. after 12 cycles NFock= 11 Conv=0.81D-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=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.02D-03 Max=3.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.79D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.51D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.74D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.97D-08 Max=7.59D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.11D-08 Max=2.03D-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 -0.000246320 -0.000114228 -0.000008695 2 6 -0.000050465 0.000001362 0.000019816 3 6 0.000135454 0.000104387 -0.000011108 4 6 0.000135463 0.000104391 0.000011106 5 6 -0.000050467 0.000001363 -0.000019816 6 6 -0.000246339 -0.000114237 0.000008694 7 1 -0.000029773 -0.000025616 0.000003285 8 1 -0.000004299 -0.000000070 0.000001774 9 1 -0.000004305 -0.000000072 -0.000001774 10 1 -0.000029781 -0.000025619 -0.000003285 11 6 0.000298056 0.000173926 0.000019132 12 1 0.000053468 0.000034605 0.000007262 13 1 0.000021228 0.000017503 -0.000034861 14 6 0.000298054 0.000173926 -0.000019135 15 1 0.000021222 0.000017500 0.000034859 16 1 0.000053468 0.000034606 -0.000007254 17 16 0.000083726 -0.000059180 0.000000008 18 8 0.000031731 -0.000586291 -0.000000009 19 8 -0.000470119 0.000261743 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586291 RMS 0.000139625 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 = 0.032106627 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 = 19.29544 # 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 -1.540446 2.756808 -0.697842 2 6 0 -0.992653 1.679342 -1.409222 3 6 0 -0.442633 0.607597 -0.709779 4 6 0 -0.442633 0.607597 0.709779 5 6 0 -0.992654 1.679342 1.409222 6 6 0 -1.540446 2.756808 0.697842 7 1 0 -1.966538 3.598676 -1.242442 8 1 0 -0.994687 1.684500 -2.497619 9 1 0 -0.994687 1.684499 2.497619 10 1 0 -1.966538 3.598676 1.242442 11 6 0 0.192037 -0.581149 1.347388 12 1 0 -0.545175 -1.176951 1.924718 13 1 0 0.950797 -0.286015 2.101299 14 6 0 0.192037 -0.581149 -1.347388 15 1 0 0.950797 -0.286015 -2.101300 16 1 0 -0.545176 -1.176951 -1.924718 17 16 0 0.900438 -1.503591 0.000000 18 8 0 2.335472 -1.325000 0.000000 19 8 0 0.363576 -2.846929 0.000000 --------------------------------------------------------------------- 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 1.419557 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 1.089442 2.158729 3.398908 3.883298 3.415203 8 H 2.164924 1.088411 2.158901 3.428102 3.906845 9 H 3.414479 3.906845 3.428102 2.158901 1.088411 10 H 2.157544 3.415203 3.883298 3.398908 2.158729 11 C 4.280937 3.756622 2.459239 1.490794 2.552868 12 H 4.831444 4.412914 3.183661 2.161297 2.936730 13 H 4.827034 4.468041 3.262261 2.162526 2.849316 14 C 3.816460 2.552868 1.490794 2.459239 3.756622 15 H 4.175495 2.849316 2.162526 3.262262 4.468041 16 H 4.239133 2.936730 2.161297 3.183661 4.412913 17 S 4.959426 3.962419 2.600911 2.600911 3.962419 18 O 5.671939 4.699830 3.457830 3.457830 4.699830 19 O 5.959376 4.930760 3.617666 3.617666 4.930760 6 7 8 9 10 6 C 0.000000 7 H 2.157544 0.000000 8 H 3.414479 2.486772 0.000000 9 H 2.164924 4.312379 4.995237 0.000000 10 H 1.089442 2.484883 4.312379 2.486772 0.000000 11 C 3.816460 5.370065 4.617960 2.804373 4.705465 12 H 4.239133 5.904049 5.286494 2.952656 5.029154 13 H 4.175495 5.897650 5.368229 2.797303 4.933488 14 C 4.280937 4.705465 2.804373 4.617960 5.370065 15 H 4.827035 4.933488 2.797303 5.368229 5.897650 16 H 4.831444 5.029154 2.952656 5.286494 5.904048 17 S 4.959426 5.983005 4.471411 4.471411 5.983005 18 O 5.671939 6.655339 5.136647 5.136648 6.655340 19 O 5.959375 6.965552 5.349469 5.349469 6.965552 11 12 13 14 15 11 C 0.000000 12 H 1.109852 0.000000 13 H 1.109596 1.750109 0.000000 14 C 2.694776 3.406632 3.543482 0.000000 15 H 3.543482 4.386402 4.202599 1.109596 0.000000 16 H 3.406632 3.849436 4.386401 1.109852 1.750109 17 S 1.779940 2.429204 2.429092 1.779940 2.429092 18 O 2.638766 3.467649 2.722549 2.638766 2.722549 19 O 2.641711 2.705401 3.364308 2.641711 3.364308 16 17 18 19 16 H 0.000000 17 S 2.429204 0.000000 18 O 3.467649 1.446104 0.000000 19 O 2.705401 1.446644 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): 2.5252318 0.6778968 0.6019961 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 341.0704805044 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000339 0.000291 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293249909 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=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.02D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.82D-04 Max=6.98D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.51D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=4.33D-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=2.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.97D-08 Max=7.51D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.11D-08 Max=2.01D-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 -0.000221868 -0.000108041 -0.000008622 2 6 -0.000045233 -0.000000465 0.000019553 3 6 0.000122821 0.000095218 -0.000011319 4 6 0.000122813 0.000095214 0.000011321 5 6 -0.000045233 -0.000000468 -0.000019553 6 6 -0.000221852 -0.000108032 0.000008623 7 1 -0.000026388 -0.000024495 0.000003271 8 1 -0.000003851 -0.000000201 0.000001753 9 1 -0.000003846 -0.000000200 -0.000001753 10 1 -0.000026380 -0.000024494 -0.000003272 11 6 0.000272598 0.000157651 0.000017228 12 1 0.000050627 0.000032851 0.000004875 13 1 0.000017486 0.000015059 -0.000033738 14 6 0.000272600 0.000157651 -0.000017225 15 1 0.000017492 0.000015062 0.000033739 16 1 0.000050627 0.000032850 -0.000004883 17 16 0.000076300 -0.000053646 -0.000000008 18 8 0.000015060 -0.000533479 0.000000009 19 8 -0.000423771 0.000251964 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533479 RMS 0.000127334 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 = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.035374700 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 = 19.53976 # 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 -1.549475 2.752944 -0.697852 2 6 0 -0.994404 1.679211 -1.409178 3 6 0 -0.437516 0.610951 -0.709746 4 6 0 -0.437516 0.610951 0.709746 5 6 0 -0.994404 1.679211 1.409178 6 6 0 -1.549475 2.752945 0.697852 7 1 0 -1.981401 3.591833 -1.242451 8 1 0 -0.996503 1.684301 -2.497577 9 1 0 -0.996503 1.684301 2.497577 10 1 0 -1.981401 3.591833 1.242451 11 6 0 0.202703 -0.574546 1.347762 12 1 0 -0.529693 -1.167783 1.933863 13 1 0 0.967255 -0.275310 2.094253 14 6 0 0.202703 -0.574546 -1.347762 15 1 0 0.967256 -0.275310 -2.094252 16 1 0 -0.529693 -1.167782 -1.933863 17 16 0 0.901175 -1.503851 0.000000 18 8 0 2.338076 -1.340557 0.000000 19 8 0 0.350068 -2.841415 0.000000 --------------------------------------------------------------------- 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 2.818355 2.437446 1.393022 0.000000 6 C 1.395703 2.429111 2.793908 2.413448 1.402495 7 H 1.089441 2.158723 3.398973 3.883338 3.415175 8 H 2.164900 1.088414 2.158909 3.428042 3.906759 9 H 3.414461 3.906759 3.428042 2.158909 1.088414 10 H 2.157561 3.415175 3.883338 3.398973 2.158723 11 C 4.280988 3.756754 2.459394 1.490754 2.552696 12 H 4.830940 4.415569 3.187641 2.161215 2.932000 13 H 4.827018 4.465679 3.259026 2.162337 2.852646 14 C 3.816373 2.552696 1.490754 2.459394 3.756754 15 H 4.177822 2.852646 2.162337 3.259026 4.465678 16 H 4.235538 2.932000 2.161215 3.187641 4.415569 17 S 4.961148 3.963696 2.601580 2.601580 3.963696 18 O 5.688304 4.712770 3.466415 3.466415 4.712770 19 O 5.949127 4.922341 3.611489 3.611489 4.922341 6 7 8 9 10 6 C 0.000000 7 H 2.157561 0.000000 8 H 3.414461 2.486774 0.000000 9 H 2.164900 4.312368 4.995155 0.000000 10 H 1.089441 2.484902 4.312368 2.486774 0.000000 11 C 3.816373 5.370124 4.618129 2.804026 4.705329 12 H 4.235538 5.903420 5.290553 2.944497 5.023888 13 H 4.177822 5.897708 5.364823 2.803407 4.937098 14 C 4.280988 4.705329 2.804026 4.618129 5.370124 15 H 4.827018 4.937098 2.803407 5.364823 5.897708 16 H 4.830940 5.023888 2.944497 5.290554 5.903420 17 S 4.961148 5.984892 4.472515 4.472515 5.984892 18 O 5.688304 6.673083 5.148502 5.148502 6.673083 19 O 5.949127 6.954575 5.341652 5.341652 6.954575 11 12 13 14 15 11 C 0.000000 12 H 1.109887 0.000000 13 H 1.109653 1.750168 0.000000 14 C 2.695524 3.414293 3.538580 0.000000 15 H 3.538580 4.388972 4.188505 1.109653 0.000000 16 H 3.414293 3.867727 4.388973 1.109887 1.750168 17 S 1.779869 2.429023 2.428904 1.779869 2.428904 18 O 2.638760 3.463203 2.720256 2.638760 2.720256 19 O 2.641377 2.704598 3.369229 2.641377 3.369230 16 17 18 19 16 H 0.000000 17 S 2.429023 0.000000 18 O 3.463203 1.446150 0.000000 19 O 2.704598 1.446649 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): 2.5256271 0.6775255 0.6016356 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 341.0489265848 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000345 0.000286 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356310600 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=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.02D-03 Max=3.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.85D-04 Max=7.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.51D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=4.32D-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=2.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.05D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.97D-08 Max=7.40D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.11D-08 Max=1.97D-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 -0.000198004 -0.000101404 -0.000008553 2 6 -0.000040181 -0.000001955 0.000019312 3 6 0.000110360 0.000086290 -0.000011517 4 6 0.000110365 0.000086292 0.000011515 5 6 -0.000040183 -0.000001954 -0.000019312 6 6 -0.000198020 -0.000101412 0.000008552 7 1 -0.000023068 -0.000023332 0.000003259 8 1 -0.000003412 -0.000000302 0.000001734 9 1 -0.000003417 -0.000000303 -0.000001734 10 1 -0.000023074 -0.000023333 -0.000003259 11 6 0.000247289 0.000141544 0.000015473 12 1 0.000047747 0.000031091 0.000002549 13 1 0.000013802 0.000012654 -0.000032559 14 6 0.000247288 0.000141544 -0.000015475 15 1 0.000013796 0.000012651 0.000032557 16 1 0.000047747 0.000031092 -0.000002541 17 16 0.000069297 -0.000048792 0.000000009 18 8 -0.000000265 -0.000481361 -0.000000010 19 8 -0.000378068 0.000240991 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481361 RMS 0.000115236 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 = 0.000000025 at pt 17 Maximum DWI gradient std dev = 0.039260495 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 = 19.78407 # 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 -1.558434 2.748968 -0.697860 2 6 0 -0.996123 1.679010 -1.409138 3 6 0 -0.432398 0.614280 -0.709716 4 6 0 -0.432398 0.614280 0.709716 5 6 0 -0.996124 1.679010 1.409138 6 6 0 -1.558434 2.748968 0.697860 7 1 0 -1.996162 3.584844 -1.242459 8 1 0 -0.998287 1.684034 -2.497540 9 1 0 -0.998288 1.684034 2.497540 10 1 0 -1.996162 3.584843 1.242459 11 6 0 0.213396 -0.567943 1.348101 12 1 0 -0.514082 -1.158580 1.942945 13 1 0 0.983701 -0.264630 2.087074 14 6 0 0.213396 -0.567943 -1.348101 15 1 0 0.983700 -0.264630 -2.087074 16 1 0 -0.514082 -1.158580 -1.942944 17 16 0 0.901882 -1.504061 0.000000 18 8 0 2.340487 -1.356087 0.000000 19 8 0 0.336586 -2.835691 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402469 0.000000 3 C 2.413502 1.393064 0.000000 4 C 2.793944 2.437412 1.419432 0.000000 5 C 2.429083 2.818275 2.437412 1.393064 0.000000 6 C 1.395721 2.429083 2.793944 2.413502 1.402469 7 H 1.089441 2.158718 3.399032 3.883374 3.415149 8 H 2.164878 1.088416 2.158916 3.427987 3.906682 9 H 3.414445 3.906682 3.427987 2.158916 1.088416 10 H 2.157576 3.415150 3.883374 3.399032 2.158718 11 C 4.281033 3.756874 2.459535 1.490717 2.552540 12 H 4.830472 4.418228 3.191601 2.161148 2.927325 13 H 4.827015 4.463287 3.255741 2.162159 2.856052 14 C 3.816294 2.552540 1.490717 2.459535 3.756874 15 H 4.180207 2.856052 2.162159 3.255741 4.463287 16 H 4.232002 2.927325 2.161147 3.191600 4.418228 17 S 4.962703 3.964849 2.602185 2.602185 3.964849 18 O 5.704391 4.725510 3.474901 3.474901 4.725511 19 O 5.938563 4.913686 3.605181 3.605181 4.913686 6 7 8 9 10 6 C 0.000000 7 H 2.157576 0.000000 8 H 3.414445 2.486777 0.000000 9 H 2.164878 4.312357 4.995080 0.000000 10 H 1.089441 2.484919 4.312357 2.486777 0.000000 11 C 3.816294 5.370176 4.618283 2.803710 4.705204 12 H 4.232002 5.902832 5.294603 2.936407 5.018696 13 H 4.180207 5.897780 5.361366 2.809635 4.940789 14 C 4.281033 4.705204 2.803710 4.618283 5.370176 15 H 4.827015 4.940789 2.809635 5.361367 5.897781 16 H 4.830472 5.018696 2.936408 5.294603 5.902832 17 S 4.962703 5.986594 4.473511 4.473511 5.986594 18 O 5.704391 6.690517 5.160180 5.160180 6.690518 19 O 5.938563 6.943247 5.333621 5.333621 6.943247 11 12 13 14 15 11 C 0.000000 12 H 1.109917 0.000000 13 H 1.109706 1.750221 0.000000 14 C 2.696203 3.421851 3.533525 0.000000 15 H 3.533525 4.391304 4.174148 1.109706 0.000000 16 H 3.421850 3.885889 4.391304 1.109917 1.750221 17 S 1.779805 2.428857 2.428736 1.779805 2.428736 18 O 2.638762 3.458700 2.718092 2.638762 2.718092 19 O 2.641067 2.703955 3.374165 2.641067 3.374165 16 17 18 19 16 H 0.000000 17 S 2.428857 0.000000 18 O 3.458700 1.446195 0.000000 19 O 2.703955 1.446651 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): 2.5259815 0.6771906 0.6013104 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 341.0294715858 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000350 0.000282 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101412987470 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=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.02D-03 Max=3.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.88D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.51D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=4.31D-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=2.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.05D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.97D-08 Max=7.26D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.11D-08 Max=1.92D-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 -0.000174764 -0.000094352 -0.000008486 2 6 -0.000035304 -0.000003109 0.000019097 3 6 0.000098067 0.000077591 -0.000011706 4 6 0.000098065 0.000077592 0.000011708 5 6 -0.000035304 -0.000003112 -0.000019097 6 6 -0.000174748 -0.000094344 0.000008487 7 1 -0.000019838 -0.000022130 0.000003249 8 1 -0.000002994 -0.000000375 0.000001716 9 1 -0.000002990 -0.000000374 -0.000001716 10 1 -0.000019834 -0.000022129 -0.000003249 11 6 0.000222108 0.000125600 0.000013876 12 1 0.000044828 0.000029330 0.000000252 13 1 0.000010153 0.000010271 -0.000031319 14 6 0.000222107 0.000125599 -0.000013875 15 1 0.000010159 0.000010275 0.000031320 16 1 0.000044828 0.000029328 -0.000000260 17 16 0.000062697 -0.000044602 -0.000000011 18 8 -0.000014263 -0.000429902 0.000000011 19 8 -0.000332971 0.000228843 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429902 RMS 0.000103324 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 = 0.000000025 at pt 21 Maximum DWI gradient std dev = 0.043968170 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.02838 # 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 -1.567324 2.744879 -0.697868 2 6 0 -0.997810 1.678738 -1.409102 3 6 0 -0.427278 0.617585 -0.709689 4 6 0 -0.427278 0.617585 0.709689 5 6 0 -0.997810 1.678738 1.409102 6 6 0 -1.567324 2.744879 0.697868 7 1 0 -2.010823 3.577706 -1.242467 8 1 0 -1.000039 1.683700 -2.497507 9 1 0 -1.000039 1.683700 2.497507 10 1 0 -2.010822 3.577706 1.242467 11 6 0 0.224113 -0.561343 1.348406 12 1 0 -0.498347 -1.149346 1.951957 13 1 0 1.000127 -0.253979 2.079765 14 6 0 0.224114 -0.561342 -1.348406 15 1 0 1.000127 -0.253978 -2.079765 16 1 0 -0.498347 -1.149346 -1.951958 17 16 0 0.902561 -1.504219 0.000000 18 8 0 2.342705 -1.371588 0.000000 19 8 0 0.323133 -2.829760 0.000000 --------------------------------------------------------------------- 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 2.437381 1.419379 0.000000 5 C 2.429058 2.818204 2.437381 1.393101 0.000000 6 C 1.395736 2.429058 2.793976 2.413550 1.402446 7 H 1.089440 2.158713 3.399086 3.883406 3.415127 8 H 2.164858 1.088419 2.158923 3.427939 3.906612 9 H 3.414430 3.906612 3.427939 2.158923 1.088419 10 H 2.157589 3.415127 3.883406 3.399086 2.158713 11 C 4.281073 3.756981 2.459662 1.490684 2.552400 12 H 4.830038 4.420887 3.195537 2.161093 2.922707 13 H 4.827028 4.460867 3.252409 2.161993 2.859534 14 C 3.816222 2.552400 1.490684 2.459662 3.756981 15 H 4.182653 2.859534 2.161993 3.252409 4.460867 16 H 4.228527 2.922707 2.161094 3.195537 4.420887 17 S 4.964089 3.965879 2.602726 2.602726 3.965879 18 O 5.720197 4.738048 3.483285 3.483285 4.738048 19 O 5.927685 4.904795 3.598745 3.598745 4.904795 6 7 8 9 10 6 C 0.000000 7 H 2.157589 0.000000 8 H 3.414430 2.486778 0.000000 9 H 2.164858 4.312348 4.995013 0.000000 10 H 1.089440 2.484934 4.312348 2.486778 0.000000 11 C 3.816222 5.370222 4.618421 2.803427 4.705092 12 H 4.228527 5.902283 5.298639 2.928390 5.013580 13 H 4.182653 5.897868 5.357862 2.815985 4.944562 14 C 4.281073 4.705092 2.803427 4.618421 5.370222 15 H 4.827027 4.944562 2.815985 5.357861 5.897868 16 H 4.830039 5.013580 2.928390 5.298639 5.902283 17 S 4.964089 5.988112 4.474400 4.474400 5.988112 18 O 5.720196 6.707641 5.171679 5.171679 6.707641 19 O 5.927685 6.931572 5.325378 5.325378 6.931572 11 12 13 14 15 11 C 0.000000 12 H 1.109942 0.000000 13 H 1.109755 1.750269 0.000000 14 C 2.696811 3.429299 3.528317 0.000000 15 H 3.528317 4.393392 4.159530 1.109755 0.000000 16 H 3.429299 3.903915 4.393392 1.109942 1.750269 17 S 1.779748 2.428706 2.428589 1.779748 2.428589 18 O 2.638774 3.454143 2.716062 2.638774 2.716062 19 O 2.640780 2.703472 3.379111 2.640780 3.379111 16 17 18 19 16 H 0.000000 17 S 2.428706 0.000000 18 O 3.454143 1.446239 0.000000 19 O 2.703472 1.446649 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): 2.5262956 0.6768919 0.6010203 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 341.0121144333 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000355 0.000277 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463351141 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=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.03D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.90D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.51D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=4.29D-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=2.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.05D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.97D-08 Max=7.11D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.11D-08 Max=1.86D-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 -0.000152048 -0.000086856 -0.000008424 2 6 -0.000030607 -0.000003931 0.000018901 3 6 0.000085914 0.000069110 -0.000011871 4 6 0.000085913 0.000069108 0.000011869 5 6 -0.000030610 -0.000003929 -0.000018901 6 6 -0.000152062 -0.000086862 0.000008423 7 1 -0.000016671 -0.000020888 0.000003239 8 1 -0.000002585 -0.000000422 0.000001700 9 1 -0.000002588 -0.000000423 -0.000001700 10 1 -0.000016674 -0.000020888 -0.000003239 11 6 0.000197038 0.000109804 0.000012434 12 1 0.000041871 0.000027559 -0.000001983 13 1 0.000006559 0.000007928 -0.000030021 14 6 0.000197042 0.000109807 -0.000012435 15 1 0.000006554 0.000007924 0.000030020 16 1 0.000041870 0.000027561 0.000001990 17 16 0.000056510 -0.000041063 0.000000014 18 8 -0.000026961 -0.000379062 -0.000000011 19 8 -0.000288463 0.000215523 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379062 RMS 0.000091597 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 = 0.049793859 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.27269 # 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 -1.576144 2.740678 -0.697875 2 6 0 -0.999463 1.678398 -1.409070 3 6 0 -0.422155 0.620867 -0.709666 4 6 0 -0.422155 0.620867 0.709666 5 6 0 -0.999463 1.678398 1.409070 6 6 0 -1.576145 2.740677 0.697875 7 1 0 -2.025383 3.570422 -1.242473 8 1 0 -1.001757 1.683300 -2.497477 9 1 0 -1.001758 1.683299 2.497477 10 1 0 -2.025384 3.570422 1.242473 11 6 0 0.234854 -0.554745 1.348674 12 1 0 -0.482492 -1.140079 1.960897 13 1 0 1.016530 -0.243360 2.072329 14 6 0 0.234854 -0.554745 -1.348674 15 1 0 1.016530 -0.243360 -2.072329 16 1 0 -0.482492 -1.140079 -1.960897 17 16 0 0.903210 -1.504326 0.000000 18 8 0 2.344729 -1.387058 0.000000 19 8 0 0.309712 -2.823621 0.000000 --------------------------------------------------------------------- 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 1.089440 2.158709 3.399133 3.883435 3.415106 8 H 2.164841 1.088421 2.158929 3.427896 3.906551 9 H 3.414417 3.906551 3.427896 2.158929 1.088421 10 H 2.157601 3.415106 3.883435 3.399133 2.158709 11 C 4.281108 3.757075 2.459773 1.490656 2.552276 12 H 4.829640 4.423545 3.199449 2.161053 2.918148 13 H 4.827056 4.458421 3.249030 2.161840 2.863092 14 C 3.816158 2.552276 1.490656 2.459773 3.757075 15 H 4.185160 2.863092 2.161840 3.249030 4.458421 16 H 4.225112 2.918148 2.161053 3.199449 4.423545 17 S 4.965308 3.966784 2.603202 2.603202 3.966784 18 O 5.735720 4.750381 3.491566 3.491566 4.750381 19 O 5.916494 4.895671 3.592179 3.592179 4.895671 6 7 8 9 10 6 C 0.000000 7 H 2.157601 0.000000 8 H 3.414417 2.486780 0.000000 9 H 2.164841 4.312340 4.994955 0.000000 10 H 1.089440 2.484947 4.312340 2.486780 0.000000 11 C 3.816158 5.370262 4.618542 2.803177 4.704992 12 H 4.225112 5.901773 5.302660 2.920449 5.008540 13 H 4.185160 5.897973 5.354309 2.822455 4.948417 14 C 4.281108 4.704992 2.803176 4.618542 5.370262 15 H 4.827056 4.948417 2.822455 5.354310 5.897973 16 H 4.829639 5.008540 2.920449 5.302660 5.901772 17 S 4.965308 5.989447 4.475182 4.475182 5.989447 18 O 5.735720 6.724450 5.182997 5.182998 6.724450 19 O 5.916494 6.919552 5.316924 5.316924 6.919552 11 12 13 14 15 11 C 0.000000 12 H 1.109963 0.000000 13 H 1.109799 1.750311 0.000000 14 C 2.697348 3.436635 3.522959 0.000000 15 H 3.522959 4.395234 4.144658 1.109799 0.000000 16 H 3.436635 3.921794 4.395234 1.109963 1.750311 17 S 1.779698 2.428572 2.428461 1.779698 2.428461 18 O 2.638796 3.449535 2.714167 2.638796 2.714167 19 O 2.640516 2.703149 3.384064 2.640516 3.384063 16 17 18 19 16 H 0.000000 17 S 2.428572 0.000000 18 O 3.449535 1.446282 0.000000 19 O 2.703149 1.446644 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): 2.5265703 0.6766294 0.6007655 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 340.9968539784 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000360 0.000273 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507464895 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=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.03D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.93D-04 Max=7.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.51D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=4.27D-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=2.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.05D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.97D-08 Max=6.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.11D-08 Max=1.79D-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 -0.000129883 -0.000078941 -0.000008374 2 6 -0.000026100 -0.000004422 0.000018729 3 6 0.000073882 0.000060828 -0.000012016 4 6 0.000073883 0.000060830 0.000012018 5 6 -0.000026093 -0.000004422 -0.000018729 6 6 -0.000129871 -0.000078935 0.000008376 7 1 -0.000013579 -0.000019605 0.000003231 8 1 -0.000002198 -0.000000445 0.000001687 9 1 -0.000002195 -0.000000445 -0.000001687 10 1 -0.000013576 -0.000019606 -0.000003231 11 6 0.000172071 0.000094156 0.000011163 12 1 0.000038871 0.000025782 -0.000004187 13 1 0.000003001 0.000005607 -0.000028664 14 6 0.000172068 0.000094153 -0.000011162 15 1 0.000003007 0.000005611 0.000028665 16 1 0.000038872 0.000025781 0.000004180 17 16 0.000050718 -0.000038159 -0.000000015 18 8 -0.000038369 -0.000328803 0.000000012 19 8 -0.000244509 0.000201035 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328803 RMS 0.000080059 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 = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.057203158 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.51701 # 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 -1.584896 2.736363 -0.697881 2 6 0 -1.001082 1.677988 -1.409043 3 6 0 -0.417027 0.624125 -0.709645 4 6 0 -0.417027 0.624125 0.709645 5 6 0 -1.001082 1.677988 1.409043 6 6 0 -1.584896 2.736363 0.697881 7 1 0 -2.039847 3.562990 -1.242479 8 1 0 -1.003442 1.682832 -2.497452 9 1 0 -1.003442 1.682832 2.497452 10 1 0 -2.039846 3.562990 1.242479 11 6 0 0.245614 -0.548151 1.348906 12 1 0 -0.466522 -1.130783 1.969758 13 1 0 1.032905 -0.232779 2.064767 14 6 0 0.245614 -0.548151 -1.348906 15 1 0 1.032906 -0.232779 -2.064767 16 1 0 -0.466521 -1.130783 -1.969758 17 16 0 0.903829 -1.504383 0.000000 18 8 0 2.346559 -1.402494 0.000000 19 8 0 0.296323 -2.817277 0.000000 --------------------------------------------------------------------- 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 1.089439 2.158705 3.399173 3.883459 3.415089 8 H 2.164826 1.088422 2.158934 3.427859 3.906498 9 H 3.414406 3.906498 3.427859 2.158934 1.088422 10 H 2.157612 3.415089 3.883459 3.399173 2.158705 11 C 4.281138 3.757157 2.459870 1.490631 2.552168 12 H 4.829273 4.426200 3.203335 2.161027 2.913649 13 H 4.827102 4.455950 3.245605 2.161699 2.866725 14 C 3.816102 2.552168 1.490631 2.459870 3.757157 15 H 4.187728 2.866725 2.161699 3.245605 4.455950 16 H 4.221760 2.913649 2.161027 3.203335 4.426200 17 S 4.966359 3.967565 2.603614 2.603614 3.967565 18 O 5.750958 4.762507 3.499741 3.499741 4.762507 19 O 5.904993 4.886314 3.585486 3.585486 4.886314 6 7 8 9 10 6 C 0.000000 7 H 2.157612 0.000000 8 H 3.414406 2.486782 0.000000 9 H 2.164826 4.312332 4.994903 0.000000 10 H 1.089439 2.484958 4.312332 2.486782 0.000000 11 C 3.816102 5.370297 4.618646 2.802960 4.704906 12 H 4.221759 5.901298 5.306663 2.912589 5.003577 13 H 4.187728 5.898097 5.350712 2.829044 4.952355 14 C 4.281138 4.704906 2.802960 4.618646 5.370297 15 H 4.827102 4.952355 2.829045 5.350712 5.898096 16 H 4.829273 5.003577 2.912588 5.306664 5.901299 17 S 4.966359 5.990597 4.475856 4.475856 5.990597 18 O 5.750958 6.740945 5.194132 5.194132 6.740944 19 O 5.904993 6.907188 5.308261 5.308261 6.907188 11 12 13 14 15 11 C 0.000000 12 H 1.109980 0.000000 13 H 1.109840 1.750348 0.000000 14 C 2.697812 3.443854 3.517450 0.000000 15 H 3.517449 4.396827 4.129534 1.109840 0.000000 16 H 3.443854 3.939517 4.396827 1.109980 1.750348 17 S 1.779656 2.428453 2.428353 1.779656 2.428353 18 O 2.638829 3.444879 2.712412 2.638829 2.712412 19 O 2.640275 2.702987 3.389018 2.640275 3.389018 16 17 18 19 16 H 0.000000 17 S 2.428453 0.000000 18 O 3.444880 1.446323 0.000000 19 O 2.702987 1.446635 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): 2.5268061 0.6764030 0.6005457 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 340.9836888156 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= 0.000365 0.000268 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000124 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545384516 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=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.03D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=6.96D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.51D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=4.26D-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=2.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.05D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.97D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.11D-08 Max=1.71D-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 -0.000108190 -0.000070580 -0.000008333 2 6 -0.000021751 -0.000004587 0.000018580 3 6 0.000061943 0.000052734 -0.000012139 4 6 0.000061944 0.000052734 0.000012137 5 6 -0.000021763 -0.000004588 -0.000018580 6 6 -0.000108198 -0.000070585 0.000008333 7 1 -0.000010543 -0.000018282 0.000003223 8 1 -0.000001821 -0.000000441 0.000001675 9 1 -0.000001823 -0.000000441 -0.000001675 10 1 -0.000010545 -0.000018281 -0.000003223 11 6 0.000147185 0.000078629 0.000010047 12 1 0.000035831 0.000023994 -0.000006326 13 1 -0.000000501 0.000003327 -0.000027253 14 6 0.000147186 0.000078631 -0.000010048 15 1 -0.000000507 0.000003322 0.000027251 16 1 0.000035830 0.000023995 0.000006333 17 16 0.000045307 -0.000035883 0.000000013 18 8 -0.000048510 -0.000279082 -0.000000012 19 8 -0.000201075 0.000185387 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279082 RMS 0.000068726 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 = 0.000000014 at pt 42 Maximum DWI gradient std dev = 0.066949422 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 20.76132 # 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 -0.869984 2.794972 -0.725178 2 6 0 -0.869722 1.630583 -1.414259 3 6 0 -0.903542 0.339564 -0.732722 4 6 0 -0.903542 0.339564 0.732722 5 6 0 -0.869722 1.630583 1.414259 6 6 0 -0.869984 2.794972 0.725178 7 1 0 -0.865398 3.759778 -1.231420 8 1 0 -0.862196 1.614210 -2.504138 9 1 0 -0.862196 1.614210 2.504138 10 1 0 -0.865398 3.759778 1.231420 11 6 0 -0.736582 -0.830329 1.421898 12 1 0 -1.102718 -1.797325 1.089301 13 1 0 -0.484010 -0.835978 2.475906 14 6 0 -0.736582 -0.830329 -1.421898 15 1 0 -0.484010 -0.835978 -2.475906 16 1 0 -1.102718 -1.797325 -1.089301 17 16 0 1.092927 -1.444617 0.000000 18 8 0 2.150633 -0.494385 0.000000 19 8 0 1.153746 -2.867423 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353009 0.000000 3 C 2.455649 1.460263 0.000000 4 C 2.855805 2.505474 1.465443 0.000000 5 C 2.435773 2.828517 2.505474 1.460263 0.000000 6 C 1.450355 2.435773 2.855805 2.455649 1.353009 7 H 1.089566 2.137035 3.456591 3.944258 3.396042 8 H 2.135172 1.090028 2.182739 3.479036 3.918438 9 H 3.438421 3.918438 3.479036 2.182739 1.090028 10 H 2.181547 3.396042 3.944258 3.456591 2.137035 11 C 4.215511 3.757340 2.457420 1.368024 2.464523 12 H 4.943247 4.251194 2.815267 2.175572 3.451151 13 H 4.855895 4.622346 3.442847 2.143968 2.712894 14 C 3.694052 2.464523 1.368024 2.457420 3.757340 15 H 4.049423 2.712894 2.143968 3.442847 4.622346 16 H 4.612585 3.451151 2.175572 2.815267 4.251194 17 S 4.727898 3.912668 2.775981 2.775981 3.912668 18 O 4.524365 3.954512 3.249667 3.249667 3.954512 19 O 6.056739 5.130946 3.879959 3.879959 5.130946 6 7 8 9 10 6 C 0.000000 7 H 2.181547 0.000000 8 H 3.438421 2.494651 0.000000 9 H 2.135172 4.307884 5.008276 0.000000 10 H 1.089566 2.462841 4.307884 2.494651 0.000000 11 C 3.694052 5.303374 4.626587 2.676339 4.595863 12 H 4.612585 6.026895 4.960768 3.701106 5.563983 13 H 4.049423 5.916984 5.563028 2.479364 4.776523 14 C 4.215511 4.595863 2.676339 4.626587 5.303374 15 H 4.855895 4.776523 2.479364 5.563028 5.916984 16 H 4.943247 5.563983 3.701106 4.960768 6.026895 17 S 4.727898 5.695363 4.410174 4.410174 5.695363 18 O 4.524365 5.358241 4.449047 4.449047 5.358241 19 O 6.056739 7.036557 5.515411 5.515411 7.036557 11 12 13 14 15 11 C 0.000000 12 H 1.086167 0.000000 13 H 1.083862 1.797126 0.000000 14 C 2.843796 2.715742 3.905983 0.000000 15 H 3.905983 3.744020 4.951812 1.083862 0.000000 16 H 2.715742 2.178601 3.744020 1.086167 1.797126 17 S 2.397133 2.476255 2.997880 2.397133 2.997880 18 O 3.235840 3.669949 3.631548 3.235840 3.631548 19 O 3.121680 2.724576 3.597099 3.121680 3.597099 16 17 18 19 16 H 0.000000 17 S 2.476255 0.000000 18 O 3.669949 1.421859 0.000000 19 O 2.724576 1.424106 2.573926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 1.9899154 0.6992484 0.6531733 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 337.4177630506 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.018144 -0.024508 0.000000 Rot= 0.999997 0.000000 0.000000 0.002401 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376834967750E-02 A.U. after 18 cycles NFock= 17 Conv=0.59D-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=1.46D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.13D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.75D-03 Max=3.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=5.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.88D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=3.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=5.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.32D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.42D-09 Max=2.67D-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 0.000078742 0.000104999 0.000026544 2 6 0.000076491 0.000023662 -0.000135438 3 6 -0.000199688 0.000081412 -0.000134408 4 6 -0.000199689 0.000081413 0.000134409 5 6 0.000076492 0.000023661 0.000135437 6 6 0.000078743 0.000104999 -0.000026544 7 1 0.000012028 0.000006621 0.000009284 8 1 0.000016351 0.000023737 -0.000010643 9 1 0.000016352 0.000023737 0.000010643 10 1 0.000012029 0.000006621 -0.000009284 11 6 -0.002767721 0.000309283 0.001538438 12 1 0.000174054 0.000179190 0.000108117 13 1 -0.000452797 0.000069563 0.000145944 14 6 -0.002767722 0.000309283 -0.001538438 15 1 -0.000452796 0.000069564 -0.000145944 16 1 0.000174054 0.000179190 -0.000108117 17 16 0.005520728 -0.001681831 -0.000000001 18 8 0.000778797 0.000648446 0.000000001 19 8 -0.000174449 -0.000563550 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005520728 RMS 0.000989018 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 = 0.000004087 at pt 20 Maximum DWI gradient std dev = 0.054370300 at pt 27 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 -0.869499 2.795004 -0.725959 2 6 0 -0.869228 1.631927 -1.414800 3 6 0 -0.904394 0.337696 -0.734876 4 6 0 -0.904394 0.337696 0.734876 5 6 0 -0.869228 1.631927 1.414800 6 6 0 -0.869499 2.795004 0.725959 7 1 0 -0.864617 3.760414 -1.231072 8 1 0 -0.861293 1.615598 -2.504774 9 1 0 -0.861293 1.615598 2.504774 10 1 0 -0.864617 3.760414 1.231072 11 6 0 -0.753312 -0.825617 1.430188 12 1 0 -1.093014 -1.798621 1.088667 13 1 0 -0.511999 -0.831158 2.486688 14 6 0 -0.753312 -0.825617 -1.430188 15 1 0 -0.511999 -0.831158 -2.486688 16 1 0 -1.093014 -1.798621 -1.088667 17 16 0 1.104960 -1.448263 0.000000 18 8 0 2.154246 -0.491565 0.000000 19 8 0 1.153087 -2.869985 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351758 0.000000 3 C 2.457572 1.462384 0.000000 4 C 2.858954 2.509458 1.469752 0.000000 5 C 2.436308 2.829600 2.509458 1.462384 0.000000 6 C 1.451917 2.436308 2.858954 2.457572 1.351758 7 H 1.089578 2.136407 3.458727 3.947346 3.395750 8 H 2.134303 1.090125 2.183445 3.482847 3.919616 9 H 3.439288 3.919616 3.482847 2.183445 1.090125 10 H 2.182203 3.395750 3.947346 3.458727 2.136407 11 C 4.215610 3.761238 2.462442 1.363665 2.460325 12 H 4.944109 4.252774 2.815090 2.173613 3.453274 13 H 4.857773 4.627743 3.449444 2.142204 2.709861 14 C 3.690303 2.460325 1.363665 2.462442 3.761238 15 H 4.046854 2.709861 2.142204 3.449444 4.627743 16 H 4.613340 3.453274 2.173613 2.815090 4.252774 17 S 4.736119 3.922582 2.786968 2.786968 3.922582 18 O 4.524554 3.956296 3.253152 3.253152 3.956296 19 O 6.058876 5.134066 3.881042 3.881042 5.134066 6 7 8 9 10 6 C 0.000000 7 H 2.182203 0.000000 8 H 3.439288 2.494507 0.000000 9 H 2.134303 4.307760 5.009549 0.000000 10 H 1.089578 2.462144 4.307760 2.494507 0.000000 11 C 3.690303 5.303431 4.631967 2.669444 4.591701 12 H 4.613340 6.027954 4.962198 3.703504 5.565547 13 H 4.046854 5.918498 5.569858 2.471629 4.773201 14 C 4.215610 4.591701 2.669444 4.631967 5.303431 15 H 4.857773 4.773201 2.471629 5.569858 5.918498 16 H 4.944109 5.565547 3.703504 4.962198 6.027954 17 S 4.736119 5.703077 4.418969 4.418969 5.703077 18 O 4.524554 5.358022 4.450562 4.450562 5.358022 19 O 6.058876 7.039096 5.518340 5.518340 7.039095 11 12 13 14 15 11 C 0.000000 12 H 1.085711 0.000000 13 H 1.083723 1.796670 0.000000 14 C 2.860375 2.721537 3.924306 0.000000 15 H 3.924306 3.749230 4.973376 1.083723 0.000000 16 H 2.721537 2.177334 3.749230 1.085711 1.796670 17 S 2.426169 2.477707 3.029685 2.426169 3.029685 18 O 3.257441 3.665827 3.661667 3.257441 3.661667 19 O 3.139942 2.716245 3.621180 3.139942 3.621180 16 17 18 19 16 H 0.000000 17 S 2.477707 0.000000 18 O 3.665827 1.419955 0.000000 19 O 2.716245 1.422537 2.580543 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): 1.9745205 0.6972192 0.6516932 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 337.1097937476 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000352 0.000115 0.000000 Rot= 1.000000 0.000000 0.000000 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318117018634E-02 A.U. after 14 cycles NFock= 13 Conv=0.29D-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=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.66D-03 Max=3.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.58D-04 Max=5.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.28D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.86D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.79D-08 Max=4.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.49D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.69D-09 Max=3.14D-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 0.000137351 0.000092967 -0.000083691 2 6 0.000114952 0.000212144 -0.000160136 3 6 -0.000280984 -0.000193417 -0.000357814 4 6 -0.000280983 -0.000193418 0.000357814 5 6 0.000114953 0.000212145 0.000160137 6 6 0.000137352 0.000092967 0.000083691 7 1 0.000021288 0.000012912 0.000010715 8 1 0.000023296 0.000034304 -0.000013891 9 1 0.000023295 0.000034304 0.000013891 10 1 0.000021287 0.000012912 -0.000010715 11 6 -0.004506728 0.000890532 0.002283780 12 1 0.000215804 0.000116665 0.000082135 13 1 -0.000706377 0.000113217 0.000217211 14 6 -0.004506727 0.000890533 -0.002283781 15 1 -0.000706378 0.000113216 -0.000217212 16 1 0.000215804 0.000116665 -0.000082135 17 16 0.008859984 -0.002673402 0.000000001 18 8 0.001342736 0.001020307 -0.000000001 19 8 -0.000239925 -0.000905550 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008859984 RMS 0.001589379 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 = 0.000003100 at pt 14 Maximum DWI gradient std dev = 0.030170175 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 -0.868972 2.795145 -0.726585 2 6 0 -0.868828 1.633140 -1.415247 3 6 0 -0.905328 0.336176 -0.736694 4 6 0 -0.905328 0.336176 0.736694 5 6 0 -0.868828 1.633140 1.415247 6 6 0 -0.868972 2.795145 0.726585 7 1 0 -0.863608 3.761050 -1.230757 8 1 0 -0.860325 1.616951 -2.505299 9 1 0 -0.860325 1.616951 2.505299 10 1 0 -0.863608 3.761050 1.230757 11 6 0 -0.770049 -0.821287 1.438093 12 1 0 -1.085249 -1.799384 1.088953 13 1 0 -0.541679 -0.826091 2.497322 14 6 0 -0.770049 -0.821287 -1.438093 15 1 0 -0.541679 -0.826091 -2.497322 16 1 0 -1.085249 -1.799384 -1.088953 17 16 0 1.117155 -1.451917 0.000000 18 8 0 2.158105 -0.488773 0.000000 19 8 0 1.152488 -2.872513 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350744 0.000000 3 C 2.459258 1.464201 0.000000 4 C 2.861649 2.512827 1.473388 0.000000 5 C 2.436740 2.830494 2.512827 1.464201 0.000000 6 C 1.453171 2.436740 2.861649 2.459258 1.350744 7 H 1.089583 2.135899 3.460578 3.949983 3.395491 8 H 2.133550 1.090205 2.184118 3.486105 3.920588 9 H 3.439955 3.920588 3.486105 2.184118 1.090205 10 H 2.182702 3.395491 3.949983 3.460578 2.135899 11 C 4.215946 3.765039 2.467331 1.360140 2.456520 12 H 4.944962 4.254418 2.815310 2.171882 3.454783 13 H 4.859428 4.632822 3.455715 2.140775 2.706608 14 C 3.687087 2.456520 1.360140 2.467331 3.765039 15 H 4.044252 2.706608 2.140775 3.455715 4.632822 16 H 4.613868 3.454783 2.171882 2.815310 4.254418 17 S 4.744487 3.932509 2.798291 2.798291 3.932509 18 O 4.524958 3.958253 3.256975 3.256975 3.958253 19 O 6.061071 5.137077 3.882398 3.882398 5.137077 6 7 8 9 10 6 C 0.000000 7 H 2.182702 0.000000 8 H 3.439955 2.494319 0.000000 9 H 2.133550 4.307584 5.010597 0.000000 10 H 1.089583 2.461514 4.307584 2.494319 0.000000 11 C 3.687087 5.303709 4.637186 2.663096 4.587979 12 H 4.613868 6.028980 4.963928 3.705127 5.566655 13 H 4.044252 5.919803 5.576397 2.463747 4.769663 14 C 4.215946 4.587979 2.663096 4.637186 5.303709 15 H 4.859428 4.769663 2.463747 5.576397 5.919803 16 H 4.944962 5.566655 3.705127 4.963928 6.028980 17 S 4.744487 5.710797 4.427742 4.427742 5.710797 18 O 4.524958 5.357845 4.452136 4.452136 5.357845 19 O 6.061071 7.041560 5.521162 5.521162 7.041560 11 12 13 14 15 11 C 0.000000 12 H 1.085322 0.000000 13 H 1.083578 1.796183 0.000000 14 C 2.876187 2.728001 3.942039 0.000000 15 H 3.942039 3.755548 4.994645 1.083578 0.000000 16 H 2.728001 2.177906 3.755548 1.085322 1.796183 17 S 2.455066 2.481358 3.062680 2.455066 3.062680 18 O 3.279141 3.663723 3.693134 3.279141 3.693134 19 O 3.157814 2.710147 3.646185 3.157814 3.646185 16 17 18 19 16 H 0.000000 17 S 2.481358 0.000000 18 O 3.663723 1.418176 0.000000 19 O 2.710147 1.421036 2.587177 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): 1.9592967 0.6951105 0.6502216 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 336.7978209301 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000424 0.000129 0.000000 Rot= 1.000000 0.000000 0.000000 0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238052351455E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-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=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.57D-03 Max=3.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.28D-04 Max=4.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.34D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.94D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.62D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.44D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.58D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=3.30D-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 0.000183107 0.000118857 -0.000103844 2 6 0.000109028 0.000283799 -0.000147285 3 6 -0.000351929 -0.000259092 -0.000411683 4 6 -0.000351930 -0.000259092 0.000411683 5 6 0.000109027 0.000283799 0.000147285 6 6 0.000183107 0.000118856 0.000103844 7 1 0.000032523 0.000016512 0.000010507 8 1 0.000028925 0.000039348 -0.000012956 9 1 0.000028926 0.000039348 0.000012956 10 1 0.000032524 0.000016512 -0.000010508 11 6 -0.005530002 0.001117127 0.002601220 12 1 0.000193108 0.000101326 0.000089774 13 1 -0.000889408 0.000143597 0.000253024 14 6 -0.005530003 0.001117126 -0.002601220 15 1 -0.000889407 0.000143597 -0.000253024 16 1 0.000193107 0.000101326 -0.000089775 17 16 0.010926546 -0.003256416 -0.000000001 18 8 0.001772388 0.001225596 0.000000001 19 8 -0.000249636 -0.001092127 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.010926546 RMS 0.001946744 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 = 0.016376310 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73275 # 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 -0.868394 2.795398 -0.727074 2 6 0 -0.868528 1.634243 -1.415583 3 6 0 -0.906367 0.334976 -0.738196 4 6 0 -0.906367 0.334976 0.738196 5 6 0 -0.868528 1.634243 1.415583 6 6 0 -0.868394 2.795398 0.727074 7 1 0 -0.862348 3.761691 -1.230488 8 1 0 -0.859317 1.618255 -2.505696 9 1 0 -0.859317 1.618255 2.505696 10 1 0 -0.862348 3.761691 1.230488 11 6 0 -0.786837 -0.817327 1.445491 12 1 0 -1.079651 -1.799630 1.089965 13 1 0 -0.572856 -0.820883 2.507587 14 6 0 -0.786837 -0.817327 -1.445491 15 1 0 -0.572856 -0.820883 -2.507587 16 1 0 -1.079651 -1.799630 -1.089965 17 16 0 1.129510 -1.455566 0.000000 18 8 0 2.162272 -0.486049 0.000000 19 8 0 1.151995 -2.874991 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349935 0.000000 3 C 2.460740 1.465736 0.000000 4 C 2.863937 2.515610 1.476392 0.000000 5 C 2.437059 2.831166 2.515610 1.465736 0.000000 6 C 1.454148 2.437059 2.863937 2.460740 1.349935 7 H 1.089580 2.135493 3.462176 3.952218 3.395255 8 H 2.132896 1.090269 2.184737 3.488819 3.921322 9 H 3.440428 3.921322 3.488819 2.184737 1.090269 10 H 2.183072 3.395255 3.952218 3.462176 2.135493 11 C 4.216452 3.768636 2.471958 1.357334 2.453114 12 H 4.945760 4.256034 2.815802 2.170325 3.455733 13 H 4.860850 4.637492 3.461553 2.139622 2.703246 14 C 3.684367 2.453114 1.357334 2.471958 3.768636 15 H 4.041665 2.703246 2.139622 3.461553 4.637492 16 H 4.614174 3.455733 2.170325 2.815802 4.256034 17 S 4.752993 3.942455 2.809940 2.809940 3.942455 18 O 4.525645 3.960462 3.261220 3.261220 3.960462 19 O 6.063326 5.139998 3.884028 3.884028 5.139998 6 7 8 9 10 6 C 0.000000 7 H 2.183072 0.000000 8 H 3.440428 2.494089 0.000000 9 H 2.132896 4.307365 5.011392 0.000000 10 H 1.089580 2.460975 4.307365 2.494089 0.000000 11 C 3.684367 5.304146 4.642111 2.657320 4.584685 12 H 4.614174 6.029926 4.965809 3.706047 5.567338 13 H 4.041665 5.920894 5.582514 2.455903 4.766001 14 C 4.216452 4.584685 2.657320 4.642111 5.304146 15 H 4.860850 4.766001 2.455903 5.582514 5.920894 16 H 4.945760 5.567338 3.706047 4.965809 6.029926 17 S 4.752993 5.718510 4.436476 4.436476 5.718510 18 O 4.525645 5.357771 4.453831 4.453831 5.357771 19 O 6.063326 7.043949 5.523871 5.523871 7.043949 11 12 13 14 15 11 C 0.000000 12 H 1.084923 0.000000 13 H 1.083443 1.795673 0.000000 14 C 2.890981 2.734811 3.958867 0.000000 15 H 3.958867 3.762601 5.015175 1.083443 0.000000 16 H 2.734811 2.179929 3.762601 1.084923 1.795673 17 S 2.483783 2.487326 3.096589 2.483783 3.096589 18 O 3.300975 3.663821 3.725726 3.300975 3.725726 19 O 3.175294 2.706412 3.671848 3.175294 3.671848 16 17 18 19 16 H 0.000000 17 S 2.487326 0.000000 18 O 3.663821 1.416531 0.000000 19 O 2.706412 1.419604 2.593782 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): 1.9442852 0.6929153 0.6487666 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 336.4830996761 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000497 0.000141 0.000000 Rot= 1.000000 0.000000 0.000000 0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146244108527E-02 A.U. after 13 cycles NFock= 12 Conv=0.74D-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=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.50D-03 Max=2.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.03D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.92D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.34D-07 Max=3.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.93D-08 Max=5.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.14D-09 Max=3.21D-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 0.000220579 0.000150503 -0.000096488 2 6 0.000086054 0.000309383 -0.000113933 3 6 -0.000418120 -0.000255046 -0.000396891 4 6 -0.000418119 -0.000255045 0.000396890 5 6 0.000086056 0.000309382 0.000113933 6 6 0.000220579 0.000150503 0.000096488 7 1 0.000042796 0.000018641 0.000009262 8 1 0.000031865 0.000040414 -0.000010056 9 1 0.000031864 0.000040414 0.000010056 10 1 0.000042795 0.000018641 -0.000009262 11 6 -0.006061625 0.001188222 0.002621135 12 1 0.000140947 0.000091048 0.000096670 13 1 -0.001000131 0.000159769 0.000255145 14 6 -0.006061625 0.001188223 -0.002621135 15 1 -0.001000132 0.000159769 -0.000255145 16 1 0.000140948 0.000091048 -0.000096670 17 16 0.012036244 -0.003533696 0.000000001 18 8 0.002088832 0.001289601 -0.000000001 19 8 -0.000209806 -0.001161775 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.012036244 RMS 0.002128686 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 = 0.000001575 at pt 45 Maximum DWI gradient std dev = 0.011091964 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97702 # 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 -0.867752 2.795752 -0.727455 2 6 0 -0.868319 1.635265 -1.415811 3 6 0 -0.907554 0.334041 -0.739432 4 6 0 -0.907554 0.334041 0.739432 5 6 0 -0.868319 1.635265 1.415811 6 6 0 -0.867751 2.795752 0.727455 7 1 0 -0.860839 3.762342 -1.230266 8 1 0 -0.858296 1.619503 -2.505973 9 1 0 -0.858296 1.619503 2.505973 10 1 0 -0.860839 3.762342 1.230266 11 6 0 -0.803705 -0.813683 1.452303 12 1 0 -1.076105 -1.799463 1.091414 13 1 0 -0.605161 -0.815654 2.517269 14 6 0 -0.803705 -0.813683 -1.452303 15 1 0 -0.605161 -0.815654 -2.517269 16 1 0 -1.076105 -1.799463 -1.091414 17 16 0 1.141999 -1.459193 0.000000 18 8 0 2.166776 -0.483445 0.000000 19 8 0 1.151645 -2.877396 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349283 0.000000 3 C 2.462062 1.467042 0.000000 4 C 2.865896 2.517895 1.478864 0.000000 5 C 2.437277 2.831622 2.517895 1.467042 0.000000 6 C 1.454909 2.437277 2.865896 2.462062 1.349283 7 H 1.089570 2.135167 3.463575 3.954130 3.395031 8 H 2.132317 1.090322 2.185293 3.491059 3.921828 9 H 3.440742 3.921828 3.491059 2.185293 1.090322 10 H 2.183350 3.395031 3.954130 3.463575 2.135167 11 C 4.217045 3.771949 2.476239 1.355079 2.450072 12 H 4.946484 4.257548 2.816425 2.168903 3.456265 13 H 4.862040 4.641700 3.466892 2.138678 2.699901 14 C 3.682055 2.450072 1.355079 2.476239 3.771949 15 H 4.039139 2.699901 2.138678 3.466892 4.641700 16 H 4.614313 3.456265 2.168903 2.816425 4.257548 17 S 4.761601 3.952414 2.821899 2.821899 3.952414 18 O 4.526663 3.962986 3.265967 3.265967 3.962986 19 O 6.065621 5.142848 3.885921 3.885921 5.142848 6 7 8 9 10 6 C 0.000000 7 H 2.183350 0.000000 8 H 3.440742 2.493831 0.000000 9 H 2.132317 4.307116 5.011945 0.000000 10 H 1.089570 2.460533 4.307116 2.493831 0.000000 11 C 3.682055 5.304663 4.646646 2.652092 4.581765 12 H 4.614313 6.030773 4.967692 3.706446 5.567701 13 H 4.039139 5.921777 5.588114 2.448304 4.762331 14 C 4.217045 4.581765 2.652092 4.646646 5.304663 15 H 4.862040 4.762331 2.448304 5.588114 5.921777 16 H 4.946484 5.567701 3.706446 4.967692 6.030773 17 S 4.761601 5.726198 4.445160 4.445160 5.726198 18 O 4.526663 5.357865 4.455709 4.455709 5.357865 19 O 6.065621 7.046259 5.526469 5.526469 7.046259 11 12 13 14 15 11 C 0.000000 12 H 1.084530 0.000000 13 H 1.083317 1.795197 0.000000 14 C 2.904607 2.741617 3.974535 0.000000 15 H 3.974535 3.769916 5.034538 1.083317 0.000000 16 H 2.741617 2.182829 3.769916 1.084530 1.795197 17 S 2.512296 2.495387 3.131030 2.512296 3.131030 18 O 3.322950 3.665974 3.759074 3.322950 3.759074 19 O 3.192411 2.704809 3.697808 3.192411 3.697808 16 17 18 19 16 H 0.000000 17 S 2.495387 0.000000 18 O 3.665974 1.415010 0.000000 19 O 2.704809 1.418235 2.600287 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): 1.9295215 0.6906360 0.6473344 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 336.1673902023 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000560 0.000148 0.000000 Rot= 1.000000 0.000000 0.000000 0.000042 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.493457690197E-03 A.U. after 13 cycles NFock= 12 Conv=0.63D-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=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=2.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.82D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.72D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.55D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.05D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.97D-08 Max=5.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.32D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.91D-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 0.000252700 0.000180662 -0.000078813 2 6 0.000056941 0.000310575 -0.000074680 3 6 -0.000487818 -0.000215703 -0.000349948 4 6 -0.000487819 -0.000215703 0.000349948 5 6 0.000056940 0.000310575 0.000074680 6 6 0.000252701 0.000180662 0.000078813 7 1 0.000051594 0.000019788 0.000007572 8 1 0.000032548 0.000039085 -0.000006564 9 1 0.000032549 0.000039085 0.000006564 10 1 0.000051595 0.000019788 -0.000007572 11 6 -0.006258584 0.001165921 0.002451460 12 1 0.000078390 0.000084730 0.000097598 13 1 -0.001049991 0.000163225 0.000234603 14 6 -0.006258585 0.001165920 -0.002451460 15 1 -0.001049990 0.000163225 -0.000234603 16 1 0.000078390 0.000084731 -0.000097599 17 16 0.012461967 -0.003595192 -0.000000001 18 8 0.002319398 0.001249241 0.000000001 19 8 -0.000132925 -0.001150618 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.012461967 RMS 0.002189452 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 = 0.008587292 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 = 1.22130 # 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 -0.867030 2.796200 -0.727751 2 6 0 -0.868194 1.636229 -1.415942 3 6 0 -0.908945 0.333339 -0.740444 4 6 0 -0.908945 0.333339 0.740444 5 6 0 -0.868194 1.636229 1.415942 6 6 0 -0.867030 2.796200 0.727751 7 1 0 -0.859075 3.763010 -1.230092 8 1 0 -0.857280 1.620693 -2.506141 9 1 0 -0.857280 1.620693 2.506141 10 1 0 -0.859075 3.763010 1.230092 11 6 0 -0.820679 -0.810317 1.458469 12 1 0 -1.074522 -1.798953 1.093033 13 1 0 -0.638224 -0.810533 2.526187 14 6 0 -0.820679 -0.810317 -1.458469 15 1 0 -0.638224 -0.810533 -2.526187 16 1 0 -1.074522 -1.798953 -1.093033 17 16 0 1.154602 -1.462783 0.000000 18 8 0 2.171653 -0.481015 0.000000 19 8 0 1.151478 -2.879708 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348755 0.000000 3 C 2.463250 1.468156 0.000000 4 C 2.867584 2.519759 1.480888 0.000000 5 C 2.437407 2.831885 2.519759 1.468156 0.000000 6 C 1.455502 2.437407 2.867584 2.463250 1.348755 7 H 1.089556 2.134905 3.464807 3.955773 3.394816 8 H 2.131803 1.090364 2.185780 3.492888 3.922130 9 H 3.440926 3.922130 3.492888 2.185780 1.090364 10 H 2.183560 3.394816 3.955773 3.464807 2.134905 11 C 4.217661 3.774929 2.480112 1.353255 2.447377 12 H 4.947094 4.258874 2.817042 2.167581 3.456490 13 H 4.863022 4.645419 3.471687 2.137899 2.696697 14 C 3.680089 2.447377 1.353255 2.480112 3.774929 15 H 4.036737 2.696697 2.137899 3.471687 4.645419 16 H 4.614316 3.456490 2.167581 2.817042 4.258874 17 S 4.770279 3.962383 2.834174 2.834174 3.962383 18 O 4.528063 3.965891 3.271317 3.271317 3.965891 19 O 6.067942 5.145645 3.888093 3.888093 5.145645 6 7 8 9 10 6 C 0.000000 7 H 2.183560 0.000000 8 H 3.440926 2.493558 0.000000 9 H 2.131803 4.306851 5.012283 0.000000 10 H 1.089556 2.460184 4.306851 2.493558 0.000000 11 C 3.680089 5.305201 4.650729 2.647407 4.579186 12 H 4.614316 6.031481 4.969430 3.706487 5.567822 13 H 4.036737 5.922475 5.593136 2.441156 4.758774 14 C 4.217661 4.579186 2.647407 4.650729 5.305201 15 H 4.863022 4.758774 2.441156 5.593136 5.922474 16 H 4.947094 5.567822 3.706487 4.969430 6.031481 17 S 4.770279 5.733842 4.453789 4.453789 5.733842 18 O 4.528063 5.358189 4.457842 4.457842 5.358189 19 O 6.067942 7.048486 5.528965 5.528965 7.048486 11 12 13 14 15 11 C 0.000000 12 H 1.084151 0.000000 13 H 1.083195 1.794788 0.000000 14 C 2.916938 2.748091 3.988832 0.000000 15 H 3.988832 3.777048 5.052375 1.083195 0.000000 16 H 2.748091 2.186067 3.777048 1.084151 1.794788 17 S 2.540587 2.505340 3.165640 2.540587 3.165640 18 O 3.345090 3.670060 3.792837 3.345090 3.792837 19 O 3.209192 2.705148 3.723727 3.209192 3.723727 16 17 18 19 16 H 0.000000 17 S 2.505340 0.000000 18 O 3.670060 1.413599 0.000000 19 O 2.705148 1.416928 2.606623 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): 1.9150219 0.6882724 0.6459288 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 335.8518048875 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000613 0.000152 0.000000 Rot= 1.000000 0.000000 0.000000 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.480997752334E-03 A.U. after 13 cycles NFock= 12 Conv=0.49D-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=6.50D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=2.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.05D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.11D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.78D-07 Max=3.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.71D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.21D-08 Max=8.57D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.32D-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 0.000281479 0.000205289 -0.000059795 2 6 0.000027044 0.000300522 -0.000038556 3 6 -0.000565214 -0.000161399 -0.000293319 4 6 -0.000565213 -0.000161399 0.000293319 5 6 0.000027045 0.000300522 0.000038556 6 6 0.000281479 0.000205289 0.000059795 7 1 0.000058971 0.000020277 0.000005826 8 1 0.000031572 0.000036438 -0.000003305 9 1 0.000031572 0.000036438 0.000003305 10 1 0.000058971 0.000020277 -0.000005826 11 6 -0.006227116 0.001091689 0.002168853 12 1 0.000015627 0.000079777 0.000090640 13 1 -0.001051094 0.000156414 0.000200401 14 6 -0.006227115 0.001091689 -0.002168853 15 1 -0.001051094 0.000156414 -0.000200401 16 1 0.000015628 0.000079777 -0.000090639 17 16 0.012403394 -0.003506703 0.000000001 18 8 0.002484363 0.001134831 -0.000000001 19 8 -0.000030300 -0.001086143 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.012403394 RMS 0.002167568 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= -0.0001836957 Current lowest Hessian eigenvalue = 0.0000547237 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000778 at pt 45 Maximum DWI gradient std dev = 0.007308405 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 = 1.46558 # 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 -0.866213 2.796733 -0.727982 2 6 0 -0.868149 1.637156 -1.415993 3 6 0 -0.910608 0.332851 -0.741268 4 6 0 -0.910608 0.332851 0.741268 5 6 0 -0.868149 1.637156 1.415993 6 6 0 -0.866213 2.796733 0.727982 7 1 0 -0.857037 3.763700 -1.229960 8 1 0 -0.856284 1.621827 -2.506220 9 1 0 -0.856284 1.621827 2.506220 10 1 0 -0.857037 3.763700 1.229960 11 6 0 -0.837781 -0.807205 1.463935 12 1 0 -1.074827 -1.798154 1.094571 13 1 0 -0.671685 -0.805651 2.534198 14 6 0 -0.837781 -0.807205 -1.463935 15 1 0 -0.671685 -0.805651 -2.534198 16 1 0 -1.074827 -1.798154 -1.094571 17 16 0 1.167300 -1.466320 0.000000 18 8 0 2.176949 -0.478814 0.000000 19 8 0 1.151537 -2.881912 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348325 0.000000 3 C 2.464318 1.469104 0.000000 4 C 2.869038 2.521267 1.482536 0.000000 5 C 2.437468 2.831986 2.521267 1.469104 0.000000 6 C 1.455964 2.437468 2.869038 2.464318 1.348325 7 H 1.089538 2.134695 3.465893 3.957188 3.394611 8 H 2.131345 1.090399 2.186199 3.494365 3.922261 9 H 3.441012 3.922261 3.494365 2.186199 1.090399 10 H 2.183724 3.394611 3.957188 3.465893 2.134695 11 C 4.218255 3.777539 2.483536 1.351768 2.445019 12 H 4.947545 4.259929 2.817526 2.166327 3.456498 13 H 4.863829 4.648646 3.475910 2.137257 2.693749 14 C 3.678423 2.445019 1.351768 2.483536 3.777539 15 H 4.034529 2.693749 2.137257 3.475910 4.648646 16 H 4.614205 3.456498 2.166327 2.817526 4.259929 17 S 4.778991 3.972361 2.846787 2.846787 3.972361 18 O 4.529901 3.969256 3.277391 3.277391 3.969256 19 O 6.070278 5.148412 3.890581 3.890581 5.148412 6 7 8 9 10 6 C 0.000000 7 H 2.183724 0.000000 8 H 3.441012 2.493283 0.000000 9 H 2.131345 4.306584 5.012440 0.000000 10 H 1.089538 2.459920 4.306584 2.493283 0.000000 11 C 3.678423 5.305715 4.654317 2.643274 4.576930 12 H 4.614205 6.032006 4.970888 3.706316 5.567763 13 H 4.034529 5.923024 5.597548 2.434648 4.755456 14 C 4.218255 4.576930 2.643274 4.654317 5.305715 15 H 4.863829 4.755456 2.434648 5.597548 5.923024 16 H 4.947545 5.567763 3.706316 4.970888 6.032006 17 S 4.778991 5.741416 4.462363 4.462363 5.741416 18 O 4.529901 5.358806 4.460307 4.460307 5.358806 19 O 6.070278 7.050626 5.531379 5.531379 7.050626 11 12 13 14 15 11 C 0.000000 12 H 1.083790 0.000000 13 H 1.083076 1.794466 0.000000 14 C 2.927869 2.753929 4.001581 0.000000 15 H 4.001581 3.783590 5.068396 1.083076 0.000000 16 H 2.753929 2.189142 3.783590 1.083790 1.794466 17 S 2.568635 2.517008 3.200079 2.568635 3.200079 18 O 3.367424 3.675975 3.826709 3.367424 3.826709 19 O 3.225663 2.707271 3.749288 3.225663 3.749288 16 17 18 19 16 H 0.000000 17 S 2.517008 0.000000 18 O 3.675975 1.412290 0.000000 19 O 2.707271 1.415680 2.612729 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): 1.9007907 0.6858231 0.6445514 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 335.5369970752 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000657 0.000151 0.000000 Rot= 1.000000 0.000000 0.000000 0.000054 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143040872359E-02 A.U. after 13 cycles NFock= 12 Conv=0.43D-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=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.68D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.53D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.35D-08 Max=5.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.12D-08 Max=8.82D-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 0.000308312 0.000222793 -0.000043095 2 6 -0.000001845 0.000285977 -0.000010424 3 6 -0.000651220 -0.000102040 -0.000238109 4 6 -0.000651221 -0.000102040 0.000238109 5 6 -0.000001847 0.000285977 0.000010424 6 6 0.000308313 0.000222793 0.000043095 7 1 0.000065247 0.000020299 0.000004270 8 1 0.000029472 0.000033187 -0.000000717 9 1 0.000029473 0.000033187 0.000000717 10 1 0.000065247 0.000020299 -0.000004270 11 6 -0.006039919 0.000990019 0.001828114 12 1 -0.000041985 0.000075054 0.000076568 13 1 -0.001015132 0.000141994 0.000159800 14 6 -0.006039919 0.000990018 -0.001828114 15 1 -0.001015131 0.000141994 -0.000159800 16 1 -0.000041985 0.000075054 -0.000076568 17 16 0.012007157 -0.003316034 -0.000000001 18 8 0.002598702 0.000970942 0.000000001 19 8 0.000088281 -0.000989475 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.012007157 RMS 0.002090445 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 = 0.006532252 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 = 1.70986 # 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 -0.865278 2.797344 -0.728163 2 6 0 -0.868186 1.638062 -1.415983 3 6 0 -0.912621 0.332568 -0.741935 4 6 0 -0.912621 0.332568 0.741935 5 6 0 -0.868186 1.638062 1.415983 6 6 0 -0.865278 2.797344 0.728163 7 1 0 -0.854690 3.764417 -1.229864 8 1 0 -0.855323 1.622911 -2.506229 9 1 0 -0.855323 1.622911 2.506229 10 1 0 -0.854690 3.764417 1.229864 11 6 0 -0.855018 -0.804332 1.468655 12 1 0 -1.076961 -1.797102 1.095803 13 1 0 -0.705195 -0.801135 2.541192 14 6 0 -0.855018 -0.804332 -1.468655 15 1 0 -0.705195 -0.801135 -2.541192 16 1 0 -1.076961 -1.797102 -1.095803 17 16 0 1.180066 -1.469785 0.000000 18 8 0 2.182714 -0.476897 0.000000 19 8 0 1.151867 -2.883995 0.000000 --------------------------------------------------------------------- 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 2.870287 2.522478 1.483869 0.000000 5 C 2.437479 2.831965 2.522478 1.469908 0.000000 6 C 1.456325 2.437479 2.870287 2.465269 1.347976 7 H 1.089516 2.134527 3.466845 3.958400 3.394418 8 H 2.130941 1.090427 2.186550 3.495545 3.922262 9 H 3.441029 3.922262 3.495545 2.186550 1.090427 10 H 2.183852 3.394418 3.958400 3.466845 2.134527 11 C 4.218790 3.779762 2.486477 1.350549 2.442998 12 H 4.947787 4.260635 2.817762 2.165116 3.456365 13 H 4.864500 4.651396 3.479544 2.136735 2.691161 14 C 3.677024 2.442998 1.350549 2.486477 3.779762 15 H 4.032587 2.691161 2.136735 3.479544 4.651396 16 H 4.613991 3.456365 2.165116 2.817762 4.260635 17 S 4.787697 3.982343 2.859770 2.859770 3.982343 18 O 4.532232 3.973166 3.284326 3.284326 3.973166 19 O 6.072619 5.151177 3.893437 3.893437 5.151177 6 7 8 9 10 6 C 0.000000 7 H 2.183852 0.000000 8 H 3.441029 2.493020 0.000000 9 H 2.130941 4.306325 5.012457 0.000000 10 H 1.089516 2.459729 4.306325 2.493020 0.000000 11 C 3.677024 5.306173 4.657382 2.639710 4.574985 12 H 4.613991 6.032299 4.971946 3.706065 5.567573 13 H 4.032587 5.923468 5.601338 2.428943 4.752493 14 C 4.218790 4.574985 2.639710 4.657382 5.306173 15 H 4.864500 4.752493 2.428943 5.601338 5.923468 16 H 4.947787 5.567573 3.706065 4.971946 6.032299 17 S 4.787697 5.748884 4.470879 4.470879 5.748884 18 O 4.532232 5.359769 4.463188 4.463188 5.359769 19 O 6.072619 7.052674 5.533733 5.533733 7.052674 11 12 13 14 15 11 C 0.000000 12 H 1.083453 0.000000 13 H 1.082955 1.794244 0.000000 14 C 2.937309 2.758857 4.012646 0.000000 15 H 4.012646 3.789180 5.082383 1.082955 0.000000 16 H 2.758857 2.191605 3.789180 1.083453 1.794244 17 S 2.596409 2.530235 3.234031 2.596409 3.234031 18 O 3.389981 3.683641 3.860415 3.389981 3.860415 19 O 3.241840 2.711050 3.774207 3.241840 3.774207 16 17 18 19 16 H 0.000000 17 S 2.530235 0.000000 18 O 3.683641 1.411074 0.000000 19 O 2.711050 1.414491 2.618543 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): 1.8868245 0.6832866 0.6432029 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 335.2232912430 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000692 0.000147 0.000000 Rot= 1.000000 0.000000 0.000000 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233500338896E-02 A.U. after 13 cycles NFock= 12 Conv=0.33D-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=6.58D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.90D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.13D-07 Max=9.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.29D-07 Max=2.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.03D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.06D-08 Max=9.07D-08 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 0.000334161 0.000232818 -0.000029923 2 6 -0.000029893 0.000270267 0.000007961 3 6 -0.000743939 -0.000042923 -0.000189212 4 6 -0.000743938 -0.000042923 0.000189212 5 6 -0.000029892 0.000270267 -0.000007961 6 6 0.000334161 0.000232818 0.000029923 7 1 0.000070807 0.000019956 0.000003032 8 1 0.000026576 0.000029774 0.000001043 9 1 0.000026575 0.000029774 -0.000001043 10 1 0.000070807 0.000019956 -0.000003032 11 6 -0.005748039 0.000876209 0.001468570 12 1 -0.000091724 0.000070099 0.000057348 13 1 -0.000952763 0.000122611 0.000118324 14 6 -0.005748039 0.000876209 -0.001468570 15 1 -0.000952763 0.000122611 -0.000118325 16 1 -0.000091723 0.000070098 -0.000057348 17 16 0.011381429 -0.003059261 0.000000001 18 8 0.002673683 0.000777668 0.000000000 19 8 0.000214512 -0.000876028 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.011381429 RMS 0.001977843 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 = 0.006031389 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 = 1.95413 # 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 -0.864201 2.798027 -0.728305 2 6 0 -0.868314 1.638963 -1.415933 3 6 0 -0.915067 0.332489 -0.742470 4 6 0 -0.915067 0.332489 0.742470 5 6 0 -0.868314 1.638963 1.415933 6 6 0 -0.864201 2.798027 0.728305 7 1 0 -0.851985 3.765163 -1.229797 8 1 0 -0.854414 1.623951 -2.506189 9 1 0 -0.854414 1.623951 2.506189 10 1 0 -0.851985 3.765163 1.229797 11 6 0 -0.872382 -0.801691 1.472595 12 1 0 -1.080872 -1.795830 1.096533 13 1 0 -0.738419 -0.797101 2.547097 14 6 0 -0.872382 -0.801691 -1.472595 15 1 0 -0.738419 -0.797101 -2.547097 16 1 0 -1.080872 -1.795830 -1.096533 17 16 0 1.192867 -1.473157 0.000000 18 8 0 2.189000 -0.475322 0.000000 19 8 0 1.152514 -2.885945 0.000000 --------------------------------------------------------------------- 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 2.871348 2.523443 1.484939 0.000000 5 C 2.437458 2.831866 2.523443 1.470583 0.000000 6 C 1.456609 2.437458 2.871348 2.466103 1.347694 7 H 1.089493 2.134394 3.467667 3.959427 3.394242 8 H 2.130592 1.090448 2.186838 3.496475 3.922176 9 H 3.441003 3.922176 3.496475 2.186838 1.090448 10 H 2.183956 3.394242 3.959427 3.467667 2.134394 11 C 4.219240 3.781587 2.488914 1.349543 2.441315 12 H 4.947777 4.260924 2.817652 2.163930 3.456154 13 H 4.865081 4.653696 3.482589 2.136318 2.689017 14 C 3.675867 2.441315 1.349543 2.488914 3.781587 15 H 4.030976 2.689017 2.136318 3.482589 4.653696 16 H 4.613682 3.456154 2.163930 2.817652 4.260924 17 S 4.796349 3.992321 2.873152 2.873152 3.992321 18 O 4.535116 3.977718 3.292272 3.292272 3.977718 19 O 6.074957 5.153970 3.896725 3.896725 5.153970 6 7 8 9 10 6 C 0.000000 7 H 2.183956 0.000000 8 H 3.441003 2.492784 0.000000 9 H 2.130592 4.306087 5.012378 0.000000 10 H 1.089493 2.459594 4.306087 2.492784 0.000000 11 C 3.675867 5.306551 4.659912 2.636736 4.573348 12 H 4.613682 6.032316 4.972504 3.705849 5.567296 13 H 4.030976 5.923856 5.604520 2.424174 4.749992 14 C 4.219240 4.573348 2.636736 4.659912 5.306551 15 H 4.865081 4.749992 2.424174 5.604520 5.923856 16 H 4.947777 5.567296 3.705849 4.972504 6.032316 17 S 4.796349 5.756198 4.479333 4.479333 5.756198 18 O 4.535116 5.361129 4.466576 4.466576 5.361129 19 O 6.074957 7.054619 5.536055 5.536055 7.054619 11 12 13 14 15 11 C 0.000000 12 H 1.083145 0.000000 13 H 1.082830 1.794121 0.000000 14 C 2.945190 2.762643 4.021926 0.000000 15 H 4.021926 3.793517 5.094194 1.082830 0.000000 16 H 2.762643 2.193066 3.793517 1.083145 1.794121 17 S 2.623863 2.544876 3.267204 2.623863 3.267204 18 O 3.412786 3.692992 3.893716 3.412786 3.893716 19 O 3.257737 2.716385 3.798236 3.257737 3.798236 16 17 18 19 16 H 0.000000 17 S 2.544876 0.000000 18 O 3.692992 1.409948 0.000000 19 O 2.716385 1.413364 2.624006 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): 1.8731154 0.6806617 0.6418831 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 334.9107887772 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000718 0.000141 0.000000 Rot= 1.000000 0.000000 0.000000 0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318292183289E-02 A.U. after 12 cycles NFock= 11 Conv=0.98D-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=6.61D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.23D-07 Max=8.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.08D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=4.77D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.02D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-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 0.000359635 0.000235718 -0.000020307 2 6 -0.000058228 0.000254761 0.000017015 3 6 -0.000839311 0.000012756 -0.000148192 4 6 -0.000839312 0.000012755 0.000148192 5 6 -0.000058229 0.000254761 -0.000017015 6 6 0.000359635 0.000235718 0.000020307 7 1 0.000075971 0.000019289 0.000002155 8 1 0.000023013 0.000026453 0.000002006 9 1 0.000023013 0.000026453 -0.000002006 10 1 0.000075972 0.000019289 -0.000002155 11 6 -0.005388659 0.000760347 0.001118692 12 1 -0.000132271 0.000064768 0.000035393 13 1 -0.000873382 0.000100715 0.000079882 14 6 -0.005388660 0.000760346 -0.001118692 15 1 -0.000873381 0.000100714 -0.000079881 16 1 -0.000132272 0.000064769 -0.000035393 17 16 0.010607845 -0.002763418 -0.000000001 18 8 0.002717245 0.000570917 0.000000001 19 8 0.000341374 -0.000757110 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.010607845 RMS 0.001844274 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 = 0.000000239 at pt 45 Maximum DWI gradient std dev = 0.005660607 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.19839 # 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 -0.862952 2.798771 -0.728418 2 6 0 -0.868550 1.639870 -1.415866 3 6 0 -0.918028 0.332614 -0.742894 4 6 0 -0.918028 0.332614 0.742894 5 6 0 -0.868550 1.639870 1.415866 6 6 0 -0.862952 2.798771 0.728418 7 1 0 -0.848861 3.765939 -1.229749 8 1 0 -0.853586 1.624953 -2.506123 9 1 0 -0.853586 1.624953 2.506123 10 1 0 -0.848861 3.765939 1.229749 11 6 0 -0.889847 -0.799274 1.475736 12 1 0 -1.086493 -1.794362 1.096608 13 1 0 -0.771041 -0.793641 2.551882 14 6 0 -0.889847 -0.799274 -1.475736 15 1 0 -0.771041 -0.793641 -2.551882 16 1 0 -1.086493 -1.794362 -1.096608 17 16 0 1.205663 -1.476411 0.000000 18 8 0 2.195864 -0.474147 0.000000 19 8 0 1.153526 -2.887753 0.000000 --------------------------------------------------------------------- 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 2.872233 2.524205 1.485789 0.000000 5 C 2.437424 2.831732 2.524205 1.471142 0.000000 6 C 1.456835 2.437424 2.872233 2.466815 1.347467 7 H 1.089470 2.134290 3.468361 3.960281 3.394088 8 H 2.130299 1.090462 2.187069 3.497200 3.922046 9 H 3.440958 3.922046 3.497200 2.187069 1.090462 10 H 2.184039 3.394088 3.960281 3.468361 2.134290 11 C 4.219590 3.783019 2.490840 1.348711 2.439972 12 H 4.947480 4.260748 2.817122 2.162757 3.455919 13 H 4.865618 4.655589 3.485055 2.135999 2.687381 14 C 3.674933 2.439972 1.348711 2.490840 3.783019 15 H 4.029751 2.687381 2.135999 3.485055 4.655589 16 H 4.613286 3.455919 2.162757 2.817122 4.260748 17 S 4.804887 4.002280 2.886958 2.886958 4.002280 18 O 4.538605 3.983011 3.301375 3.301375 3.983011 19 O 6.077280 5.156825 3.900512 3.900512 5.156825 6 7 8 9 10 6 C 0.000000 7 H 2.184039 0.000000 8 H 3.440958 2.492584 0.000000 9 H 2.130299 4.305878 5.012247 0.000000 10 H 1.089470 2.459498 4.305878 2.492584 0.000000 11 C 3.674933 5.306834 4.661908 2.634367 4.572018 12 H 4.613286 6.032027 4.972487 3.705765 5.566968 13 H 4.029751 5.924234 5.607123 2.420434 4.748037 14 C 4.219590 4.572018 2.634367 4.661908 5.306834 15 H 4.865618 4.748037 2.420434 5.607123 5.924234 16 H 4.947480 5.566968 3.705765 4.972487 6.032027 17 S 4.804887 5.763296 4.487718 4.487718 5.763296 18 O 4.538605 5.362924 4.470572 4.470572 5.362924 19 O 6.077280 7.056447 5.538381 5.538381 7.056447 11 12 13 14 15 11 C 0.000000 12 H 1.082870 0.000000 13 H 1.082699 1.794095 0.000000 14 C 2.951471 2.765108 4.029374 0.000000 15 H 4.029374 3.796371 5.103765 1.082699 0.000000 16 H 2.765108 2.193216 3.796371 1.082870 1.794095 17 S 2.650938 2.560785 3.299339 2.650938 3.299339 18 O 3.435858 3.703969 3.926411 3.435858 3.926411 19 O 3.273365 2.723186 3.821174 3.273365 3.821174 16 17 18 19 16 H 0.000000 17 S 2.560785 0.000000 18 O 3.703969 1.408912 0.000000 19 O 2.723186 1.412304 2.629061 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): 1.8596528 0.6779495 0.6405911 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 334.5994566253 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000735 0.000131 0.000000 Rot= 1.000000 0.000000 0.000000 0.000070 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396816640369E-02 A.U. after 12 cycles NFock= 11 Conv=0.75D-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=6.64D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.65D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=4.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=7.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=1.89D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=4.60D-08 Max=5.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.00D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.92D-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 0.000385000 0.000232255 -0.000013767 2 6 -0.000088196 0.000239795 0.000018508 3 6 -0.000931866 0.000062636 -0.000114925 4 6 -0.000931864 0.000062637 0.000114925 5 6 -0.000088194 0.000239795 -0.000018508 6 6 0.000384999 0.000232255 0.000013767 7 1 0.000080915 0.000018307 0.000001617 8 1 0.000018726 0.000023361 0.000002306 9 1 0.000018725 0.000023361 -0.000002306 10 1 0.000080915 0.000018307 -0.000001617 11 6 -0.004989977 0.000649344 0.000798845 12 1 -0.000163179 0.000059200 0.000013167 13 1 -0.000784987 0.000078455 0.000046949 14 6 -0.004989976 0.000649345 -0.000798845 15 1 -0.000784988 0.000078455 -0.000046950 16 1 -0.000163178 0.000059200 -0.000013166 17 16 0.009749247 -0.002449116 0.000000001 18 8 0.002734898 0.000363194 -0.000000001 19 8 0.000462979 -0.000640785 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.009749247 RMS 0.001700537 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 = 0.005331314 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 = 2.44265 # 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 -0.861499 2.799568 -0.728509 2 6 0 -0.868923 1.640792 -1.415800 3 6 0 -0.921580 0.332943 -0.743227 4 6 0 -0.921580 0.332943 0.743227 5 6 0 -0.868923 1.640792 1.415800 6 6 0 -0.861499 2.799568 0.728509 7 1 0 -0.845243 3.766741 -1.229712 8 1 0 -0.852886 1.625921 -2.506051 9 1 0 -0.852886 1.625921 2.506051 10 1 0 -0.845243 3.766741 1.229712 11 6 0 -0.907372 -0.797074 1.478081 12 1 0 -1.093735 -1.792721 1.095927 13 1 0 -0.802774 -0.790819 2.555560 14 6 0 -0.907372 -0.797074 -1.478081 15 1 0 -0.802774 -0.790819 -2.555560 16 1 0 -1.093735 -1.792721 -1.095927 17 16 0 1.218397 -1.479521 0.000000 18 8 0 2.203357 -0.473429 0.000000 19 8 0 1.154949 -2.889412 0.000000 --------------------------------------------------------------------- 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 2.872952 2.524805 1.486454 0.000000 5 C 2.437392 2.831600 2.524805 1.471596 0.000000 6 C 1.457019 2.437392 2.872952 2.467400 1.347288 7 H 1.089447 2.134210 3.468928 3.960971 3.393959 8 H 2.130064 1.090470 2.187249 3.497759 3.921912 9 H 3.440915 3.921912 3.497759 2.187249 1.090470 10 H 2.184107 3.393959 3.960971 3.468928 2.134210 11 C 4.219832 3.784074 2.492259 1.348018 2.438964 12 H 4.946880 4.260085 2.816128 2.161593 3.455701 13 H 4.866152 4.657125 3.486969 2.135769 2.686291 14 C 3.674206 2.438964 1.348018 2.492259 3.784074 15 H 4.028950 2.686291 2.135769 3.486969 4.657125 16 H 4.612813 3.455701 2.161593 2.816128 4.260085 17 S 4.813241 4.012200 2.901192 2.901192 4.012200 18 O 4.542749 3.989150 3.311775 3.311775 3.989150 19 O 6.079579 5.159776 3.904860 3.904860 5.159776 6 7 8 9 10 6 C 0.000000 7 H 2.184107 0.000000 8 H 3.440915 2.492430 0.000000 9 H 2.130064 4.305705 5.012101 0.000000 10 H 1.089447 2.459425 4.305705 2.492430 0.000000 11 C 3.674206 5.307016 4.663387 2.632602 4.570991 12 H 4.612813 6.031415 4.971857 3.705884 5.566621 13 H 4.028950 5.924648 5.609193 2.417767 4.746687 14 C 4.219832 4.570991 2.632602 4.663387 5.307016 15 H 4.866152 4.746687 2.417767 5.609193 5.924648 16 H 4.946880 5.566621 3.705884 4.971857 6.031415 17 S 4.813241 5.770101 4.496029 4.496029 5.770101 18 O 4.542749 5.365184 4.475285 4.475285 5.365184 19 O 6.079579 7.058140 5.540751 5.540751 7.058140 11 12 13 14 15 11 C 0.000000 12 H 1.082630 0.000000 13 H 1.082562 1.794156 0.000000 14 C 2.956163 2.766146 4.035002 0.000000 15 H 4.035002 3.797607 5.111120 1.082562 0.000000 16 H 2.766146 2.191854 3.797607 1.082630 1.794156 17 S 2.677565 2.577810 3.330215 2.677565 3.330215 18 O 3.459205 3.716504 3.958339 3.459205 3.958339 19 O 3.288734 2.731367 3.842871 3.288734 3.842871 16 17 18 19 16 H 0.000000 17 S 2.577810 0.000000 18 O 3.716504 1.407965 0.000000 19 O 2.731367 1.411318 2.633654 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): 1.8464234 0.6751536 0.6393256 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 334.2891713237 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000743 0.000121 0.000000 Rot= 1.000000 0.000000 0.000000 0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468904644288E-02 A.U. after 12 cycles NFock= 11 Conv=0.64D-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=6.66D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.67D-05 Max=8.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.10D-07 Max=8.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=1.73D-07 Max=2.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.50D-08 Max=5.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.97D-09 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.91D-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 0.000410072 0.000223329 -0.000009703 2 6 -0.000120777 0.000225254 0.000014951 3 6 -0.001015764 0.000104964 -0.000088673 4 6 -0.001015765 0.000104964 0.000088673 5 6 -0.000120779 0.000225254 -0.000014951 6 6 0.000410073 0.000223329 0.000009703 7 1 0.000085690 0.000016998 0.000001357 8 1 0.000013595 0.000020555 0.000002145 9 1 0.000013595 0.000020555 -0.000002145 10 1 0.000085690 0.000016998 -0.000001357 11 6 -0.004573812 0.000547979 0.000522768 12 1 -0.000184564 0.000053585 -0.000007144 13 1 -0.000694220 0.000057633 0.000020748 14 6 -0.004573813 0.000547979 -0.000522768 15 1 -0.000694219 0.000057633 -0.000020747 16 1 -0.000184565 0.000053585 0.000007144 17 16 0.008854743 -0.002132386 -0.000000001 18 8 0.002730387 0.000164111 0.000000001 19 8 0.000574432 -0.000532319 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.008854743 RMS 0.001554653 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 = 0.004994021 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 = 2.68690 # 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 -0.859807 2.800404 -0.728586 2 6 0 -0.869468 1.641731 -1.415752 3 6 0 -0.925783 0.333472 -0.743484 4 6 0 -0.925783 0.333472 0.743484 5 6 0 -0.869468 1.641731 1.415752 6 6 0 -0.859807 2.800404 0.728586 7 1 0 -0.841054 3.767564 -1.229680 8 1 0 -0.852383 1.626861 -2.505987 9 1 0 -0.852383 1.626861 2.505987 10 1 0 -0.841054 3.767564 1.229680 11 6 0 -0.924896 -0.795079 1.479666 12 1 0 -1.102468 -1.790932 1.094455 13 1 0 -0.833376 -0.788658 2.558189 14 6 0 -0.924896 -0.795079 -1.479666 15 1 0 -0.833376 -0.788658 -2.558189 16 1 0 -1.102468 -1.790932 -1.094455 17 16 0 1.231010 -1.482459 0.000000 18 8 0 2.211521 -0.473221 0.000000 19 8 0 1.156822 -2.890918 0.000000 --------------------------------------------------------------------- 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 2.873516 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 2.467858 1.347150 7 H 1.089425 2.134150 3.469374 3.961508 3.393860 8 H 2.129886 1.090471 2.187386 3.498186 3.921804 9 H 3.440890 3.921804 3.498186 2.187386 1.090471 10 H 2.184161 3.393860 3.961508 3.469374 2.134150 11 C 4.219965 3.784780 2.493196 1.347439 2.438278 12 H 4.945980 4.258943 2.814663 2.160438 3.455531 13 H 4.866719 4.658358 3.488375 2.135619 2.685750 14 C 3.673670 2.438278 1.347439 2.493196 3.784780 15 H 4.028586 2.685750 2.135619 3.488375 4.658358 16 H 4.612278 3.455531 2.160438 2.814663 4.258943 17 S 4.821334 4.022054 2.915841 2.915841 4.022054 18 O 4.547583 3.996232 3.323583 3.323583 3.996232 19 O 6.081840 5.162859 3.909822 3.909822 5.162859 6 7 8 9 10 6 C 0.000000 7 H 2.184161 0.000000 8 H 3.440890 2.492328 0.000000 9 H 2.129886 4.305572 5.011974 0.000000 10 H 1.089425 2.459360 4.305572 2.492328 0.000000 11 C 3.673670 5.307099 4.664384 2.631423 4.570255 12 H 4.612278 6.030491 4.970617 3.706248 5.566283 13 H 4.028586 5.925130 5.610790 2.416157 4.745962 14 C 4.219965 4.570255 2.631423 4.664384 5.307099 15 H 4.866719 4.745962 2.416157 5.610790 5.925130 16 H 4.945980 5.566283 3.706248 4.970617 6.030491 17 S 4.821334 5.776530 4.504260 4.504260 5.776530 18 O 4.547583 5.367922 4.480828 4.480828 5.367922 19 O 6.081840 7.059675 5.543212 5.543212 7.059675 11 12 13 14 15 11 C 0.000000 12 H 1.082424 0.000000 13 H 1.082418 1.794291 0.000000 14 C 2.959331 2.765746 4.038897 0.000000 15 H 4.038897 3.797205 5.116378 1.082418 0.000000 16 H 2.765746 2.188909 3.797205 1.082424 1.794291 17 S 2.703670 2.595786 3.359669 2.703670 3.359669 18 O 3.482832 3.730511 3.989390 3.482832 3.989390 19 O 3.303862 2.740838 3.863252 3.303862 3.863252 16 17 18 19 16 H 0.000000 17 S 2.595786 0.000000 18 O 3.730511 1.407112 0.000000 19 O 2.740838 1.410412 2.637735 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): 1.8334112 0.6722807 0.6380843 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 333.9797525906 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000743 0.000109 0.000000 Rot= 1.000000 0.000000 0.000000 0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534691616241E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-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=6.68D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.67D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=4.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.15D-07 Max=8.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=1.60D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.44D-08 Max=5.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.96D-09 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-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 0.000434263 0.000210004 -0.000007422 2 6 -0.000156269 0.000210818 0.000008911 3 6 -0.001085602 0.000138535 -0.000068294 4 6 -0.001085600 0.000138536 0.000068294 5 6 -0.000156267 0.000210818 -0.000008911 6 6 0.000434261 0.000210004 0.000007422 7 1 0.000090180 0.000015345 0.000001300 8 1 0.000007531 0.000018056 0.000001713 9 1 0.000007530 0.000018056 -0.000001713 10 1 0.000090179 0.000015345 -0.000001300 11 6 -0.004157368 0.000459311 0.000298288 12 1 -0.000197099 0.000048170 -0.000023834 13 1 -0.000606139 0.000039570 0.000001479 14 6 -0.004157367 0.000459311 -0.000298288 15 1 -0.000606141 0.000039570 -0.000001479 16 1 -0.000197098 0.000048169 0.000023835 17 16 0.007962838 -0.001825357 0.000000002 18 8 0.002706342 -0.000019222 -0.000000001 19 8 0.000671826 -0.000435040 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.007962838 RMS 0.001412466 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 = 0.004630510 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 = 2.93115 # 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 -0.857844 2.801265 -0.728652 2 6 0 -0.870230 1.642688 -1.415730 3 6 0 -0.930676 0.334189 -0.743680 4 6 0 -0.930676 0.334189 0.743680 5 6 0 -0.870230 1.642688 1.415730 6 6 0 -0.857844 2.801265 0.728652 7 1 0 -0.836222 3.768395 -1.229647 8 1 0 -0.852170 1.627774 -2.505944 9 1 0 -0.852169 1.627774 2.505944 10 1 0 -0.836222 3.768395 1.229647 11 6 0 -0.942353 -0.793269 1.480556 12 1 0 -1.112523 -1.789018 1.092230 13 1 0 -0.862665 -0.787129 2.559871 14 6 0 -0.942353 -0.793269 -1.480556 15 1 0 -0.862665 -0.787129 -2.559871 16 1 0 -1.112523 -1.789018 -1.092230 17 16 0 1.243433 -1.485197 0.000000 18 8 0 2.220388 -0.473569 0.000000 19 8 0 1.159177 -2.892269 0.000000 --------------------------------------------------------------------- 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 2.873940 2.525644 1.487360 0.000000 5 C 2.437382 2.831461 2.525644 1.472235 0.000000 6 C 1.457304 2.437382 2.873940 2.468197 1.347045 7 H 1.089405 2.134107 3.469706 3.961908 3.393790 8 H 2.129761 1.090465 2.187488 3.498512 3.921745 9 H 3.440890 3.921745 3.498512 2.187488 1.090465 10 H 2.184203 3.393790 3.961908 3.469706 2.134107 11 C 4.220002 3.785177 2.493696 1.346953 2.437887 12 H 4.944813 4.257368 2.812764 2.159297 3.455426 13 H 4.867338 4.659343 3.489331 2.135540 2.685727 14 C 3.673306 2.437887 1.346953 2.493696 3.785177 15 H 4.028643 2.685727 2.135540 3.489331 4.659343 16 H 4.611697 3.455426 2.159297 2.812764 4.257368 17 S 4.829084 4.031815 2.930865 2.930865 4.031815 18 O 4.553129 4.004342 3.336875 3.336875 4.004342 19 O 6.084048 5.166103 3.915427 3.915427 5.166103 6 7 8 9 10 6 C 0.000000 7 H 2.184203 0.000000 8 H 3.440890 2.492277 0.000000 9 H 2.129761 4.305480 5.011889 0.000000 10 H 1.089405 2.459294 4.305480 2.492277 0.000000 11 C 3.673306 5.307093 4.664951 2.630780 4.569792 12 H 4.611697 6.029287 4.968815 3.706864 5.565974 13 H 4.028643 5.925703 5.611984 2.415528 4.745840 14 C 4.220002 4.569792 2.630780 4.664951 5.307093 15 H 4.867338 4.745840 2.415528 5.611984 5.925703 16 H 4.944813 5.565974 3.706864 4.968815 6.029287 17 S 4.829084 5.782493 4.512416 4.512416 5.782493 18 O 4.553129 5.371141 4.487316 4.487316 5.371141 19 O 6.084048 7.061026 5.545815 5.545815 7.061026 11 12 13 14 15 11 C 0.000000 12 H 1.082253 0.000000 13 H 1.082271 1.794486 0.000000 14 C 2.961112 2.764002 4.041218 0.000000 15 H 4.041218 3.795268 5.119743 1.082271 0.000000 16 H 2.764002 2.184461 3.795268 1.082253 1.794486 17 S 2.729188 2.614537 3.387608 2.729188 3.387608 18 O 3.506734 3.745887 4.019512 3.506734 4.019512 19 O 3.318776 2.751500 3.882319 3.318776 3.882319 16 17 18 19 16 H 0.000000 17 S 2.614537 0.000000 18 O 3.745887 1.406355 0.000000 19 O 2.751500 1.409592 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): 1.8205968 0.6693411 0.6368642 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 333.6709656534 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000736 0.000097 0.000000 Rot= 1.000000 0.000000 0.000000 0.000081 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594512778980E-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=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.66D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=8.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=1.58D-07 Max=1.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.40D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.97D-09 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-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 0.000456532 0.000193296 -0.000006357 2 6 -0.000193969 0.000196363 0.000002598 3 6 -0.001137366 0.000162782 -0.000052672 4 6 -0.001137369 0.000162781 0.000052672 5 6 -0.000193972 0.000196363 -0.000002598 6 6 0.000456534 0.000193296 0.000006357 7 1 0.000094162 0.000013348 0.000001369 8 1 0.000000588 0.000015865 0.000001182 9 1 0.000000588 0.000015865 -0.000001182 10 1 0.000094163 0.000013348 -0.000001369 11 6 -0.003753822 0.000384910 0.000127637 12 1 -0.000201883 0.000043135 -0.000035878 13 1 -0.000524305 0.000025076 -0.000011403 14 6 -0.003753824 0.000384909 -0.000127638 15 1 -0.000524303 0.000025076 0.000011404 16 1 -0.000201885 0.000043136 0.000035877 17 16 0.007103145 -0.001537016 -0.000000003 18 8 0.002664725 -0.000181970 0.000000002 19 8 0.000752261 -0.000350563 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.007103145 RMS 0.001278009 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 74 Maximum DWI gradient std dev = 0.004244106 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 = 3.17539 # 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 -0.855581 2.802136 -0.728710 2 6 0 -0.871256 1.643660 -1.415740 3 6 0 -0.936268 0.335073 -0.743827 4 6 0 -0.936268 0.335073 0.743827 5 6 0 -0.871256 1.643660 1.415740 6 6 0 -0.855581 2.802136 0.728710 7 1 0 -0.830688 3.769217 -1.229611 8 1 0 -0.852353 1.628664 -2.505928 9 1 0 -0.852353 1.628664 2.505928 10 1 0 -0.830688 3.769217 1.229611 11 6 0 -0.959670 -0.791616 1.480851 12 1 0 -1.123700 -1.787006 1.089364 13 1 0 -0.890524 -0.786159 2.560747 14 6 0 -0.959670 -0.791616 -1.480851 15 1 0 -0.890524 -0.786159 -2.560747 16 1 0 -1.123700 -1.787006 -1.089364 17 16 0 1.255603 -1.487713 0.000000 18 8 0 2.229972 -0.474505 0.000000 19 8 0 1.162029 -2.893468 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346968 0.000000 3 C 2.468428 1.472445 0.000000 4 C 2.874243 2.525936 1.487653 0.000000 5 C 2.437413 2.831480 2.525936 1.472445 0.000000 6 C 1.457421 2.437413 2.874243 2.468428 1.346968 7 H 1.089388 2.134077 3.469939 3.962189 3.393747 8 H 2.129683 1.090455 2.187561 3.498761 3.921743 9 H 3.440920 3.921743 3.498761 2.187561 1.090455 10 H 2.184236 3.393747 3.962189 3.469939 2.134077 11 C 4.219958 3.785317 2.493826 1.346544 2.437750 12 H 4.943430 4.255437 2.810505 2.158181 3.455389 13 H 4.868019 4.660133 3.489909 2.135522 2.686155 14 C 3.673092 2.437750 1.346544 2.493826 3.785317 15 H 4.029074 2.686155 2.135522 3.489909 4.660133 16 H 4.611093 3.455389 2.158181 2.810505 4.255437 17 S 4.836416 4.041453 2.946205 2.946205 4.041453 18 O 4.559389 4.013546 3.351681 3.351681 4.013546 19 O 6.086186 5.169535 3.921683 3.921683 5.169535 6 7 8 9 10 6 C 0.000000 7 H 2.184236 0.000000 8 H 3.440920 2.492272 0.000000 9 H 2.129683 4.305425 5.011857 0.000000 10 H 1.089388 2.459221 4.305425 2.492272 0.000000 11 C 3.673092 5.307017 4.665156 2.630600 4.569568 12 H 4.611093 6.027861 4.966544 3.707707 5.565711 13 H 4.029074 5.926368 5.612845 2.415747 4.746256 14 C 4.219958 4.569568 2.630600 4.665156 5.307017 15 H 4.868019 4.746256 2.415747 5.612845 5.926368 16 H 4.943430 5.565711 3.707707 4.966544 6.027861 17 S 4.836416 5.787906 4.520505 4.520505 5.787906 18 O 4.559389 5.374826 4.494855 4.494855 5.374826 19 O 6.086186 7.062169 5.548611 5.548611 7.062169 11 12 13 14 15 11 C 0.000000 12 H 1.082114 0.000000 13 H 1.082121 1.794725 0.000000 14 C 2.961702 2.761107 4.042194 0.000000 15 H 4.042194 3.792015 5.121495 1.082121 0.000000 16 H 2.761107 2.178728 3.792015 1.082114 1.794725 17 S 2.754070 2.633889 3.414010 2.754070 3.414010 18 O 3.530905 3.762510 4.048709 3.530905 4.048709 19 O 3.333512 2.763246 3.900148 3.333512 3.900148 16 17 18 19 16 H 0.000000 17 S 2.633889 0.000000 18 O 3.762511 1.405697 0.000000 19 O 2.763246 1.408866 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): 1.8079575 0.6663474 0.6356613 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 333.3625333155 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000723 0.000086 0.000000 Rot= 1.000000 0.000000 0.000000 0.000083 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648818436144E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-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=6.71D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.64D-05 Max=8.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.27D-07 Max=8.56D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=1.56D-07 Max=1.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.38D-08 Max=4.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.97D-09 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-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 0.000475511 0.000174187 -0.000006085 2 6 -0.000232267 0.000181943 -0.000002439 3 6 -0.001168962 0.000177955 -0.000040795 4 6 -0.001168958 0.000177955 0.000040795 5 6 -0.000232263 0.000181943 0.000002439 6 6 0.000475508 0.000174187 0.000006085 7 1 0.000097372 0.000011027 0.000001505 8 1 -0.000006968 0.000013983 0.000000677 9 1 -0.000006968 0.000013983 -0.000000677 10 1 0.000097370 0.000011027 -0.000001505 11 6 -0.003372758 0.000324950 0.000008072 12 1 -0.000200363 0.000038581 -0.000042995 13 1 -0.000450819 0.000014425 -0.000018918 14 6 -0.003372756 0.000324951 -0.000008071 15 1 -0.000450822 0.000014425 0.000018918 16 1 -0.000200361 0.000038581 0.000042995 17 16 0.006297412 -0.001273628 0.000000003 18 8 0.002607219 -0.000321340 -0.000000001 19 8 0.000813873 -0.000279136 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.006297412 RMS 0.001153818 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 = 0.003853619 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 = 3.41964 # 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 -0.852998 2.802999 -0.728763 2 6 0 -0.872588 1.644639 -1.415779 3 6 0 -0.942543 0.336100 -0.743935 4 6 0 -0.942543 0.336100 0.743935 5 6 0 -0.872588 1.644639 1.415779 6 6 0 -0.852998 2.802999 0.728763 7 1 0 -0.824416 3.770011 -1.229570 8 1 0 -0.853043 1.629533 -2.505940 9 1 0 -0.853043 1.629533 2.505940 10 1 0 -0.824416 3.770011 1.229570 11 6 0 -0.976781 -0.790085 1.480674 12 1 0 -1.135780 -1.784920 1.086020 13 1 0 -0.916908 -0.785629 2.560980 14 6 0 -0.976781 -0.790085 -1.480674 15 1 0 -0.916908 -0.785629 -2.560980 16 1 0 -1.135780 -1.784920 -1.086020 17 16 0 1.267466 -1.489988 0.000000 18 8 0 2.240268 -0.476049 0.000000 19 8 0 1.165379 -2.894518 0.000000 --------------------------------------------------------------------- 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 2.874448 2.526170 1.487870 0.000000 5 C 2.437466 2.831557 2.526170 1.472597 0.000000 6 C 1.457525 2.437466 2.874448 2.468571 1.346913 7 H 1.089374 2.134057 3.470092 3.962376 3.393729 8 H 2.129644 1.090442 2.187611 3.498953 3.921797 9 H 3.440977 3.921797 3.498953 2.187611 1.090442 10 H 2.184260 3.393729 3.962376 3.470092 2.134057 11 C 4.219856 3.785257 2.493662 1.346198 2.437816 12 H 4.941903 4.253250 2.807988 2.157101 3.455413 13 H 4.868752 4.660770 3.490186 2.135553 2.686941 14 C 3.673003 2.437816 1.346198 2.493662 3.785257 15 H 4.029809 2.686941 2.135553 3.490186 4.660770 16 H 4.610488 3.455413 2.157101 2.807988 4.253250 17 S 4.843264 4.050943 2.961786 2.961786 4.050943 18 O 4.566350 4.023881 3.367984 3.367984 4.023881 19 O 6.088239 5.173170 3.928571 3.928571 5.173170 6 7 8 9 10 6 C 0.000000 7 H 2.184260 0.000000 8 H 3.440977 2.492305 0.000000 9 H 2.129644 4.305403 5.011881 0.000000 10 H 1.089374 2.459140 4.305403 2.492305 0.000000 11 C 3.673003 5.306893 4.665078 2.630787 4.569545 12 H 4.610488 6.026289 4.963931 3.708720 5.565501 13 H 4.029809 5.927114 5.613446 2.416634 4.747111 14 C 4.219856 4.569545 2.630787 4.665078 5.306893 15 H 4.868752 4.747111 2.416634 5.613446 5.927114 16 H 4.941903 5.565501 3.708720 4.963931 6.026289 17 S 4.843264 5.792702 4.528543 4.528543 5.792702 18 O 4.566350 5.378954 4.503531 4.503531 5.378955 19 O 6.088239 7.063078 5.551649 5.551649 7.063078 11 12 13 14 15 11 C 0.000000 12 H 1.082002 0.000000 13 H 1.081973 1.794991 0.000000 14 C 2.961347 2.757334 4.042100 0.000000 15 H 4.042100 3.787756 5.121960 1.081973 0.000000 16 H 2.757334 2.172040 3.787756 1.082002 1.794991 17 S 2.778291 2.653679 3.438928 2.778291 3.438928 18 O 3.555337 3.780249 4.077036 3.555337 4.077036 19 O 3.348116 2.775964 3.916880 3.348116 3.916880 16 17 18 19 16 H 0.000000 17 S 2.653679 0.000000 18 O 3.780249 1.405140 0.000000 19 O 2.775964 1.408236 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): 1.7954695 0.6633136 0.6344711 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 333.0541725257 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000706 0.000077 0.000000 Rot= 1.000000 0.000000 0.000000 0.000086 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698109912491E-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=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.72D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.57D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.62D-05 Max=8.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.06D-06 Max=4.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.32D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=1.55D-07 Max=1.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.36D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.94D-09 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.69D-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 0.000489683 0.000153593 -0.000006316 2 6 -0.000268847 0.000167855 -0.000005422 3 6 -0.001180279 0.000185073 -0.000031790 4 6 -0.001180284 0.000185072 0.000031790 5 6 -0.000268852 0.000167855 0.000005422 6 6 0.000489687 0.000153593 0.000006316 7 1 0.000099537 0.000008438 0.000001667 8 1 -0.000014693 0.000012406 0.000000282 9 1 -0.000014692 0.000012406 -0.000000282 10 1 0.000099539 0.000008438 -0.000001667 11 6 -0.003020510 0.000278397 -0.000067091 12 1 -0.000194129 0.000034518 -0.000045597 13 1 -0.000386561 0.000007404 -0.000022279 14 6 -0.003020513 0.000278396 0.000067090 15 1 -0.000386559 0.000007403 0.000022280 16 1 -0.000194133 0.000034518 0.000045597 17 16 0.005560282 -0.001039034 -0.000000003 18 8 0.002535502 -0.000436270 0.000000001 19 8 0.000855822 -0.000220061 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.005560282 RMS 0.001041206 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 = 0.003482739 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 = 3.66389 # 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 -0.850090 2.803840 -0.728810 2 6 0 -0.874258 1.645619 -1.415840 3 6 0 -0.949462 0.337239 -0.744015 4 6 0 -0.949462 0.337239 0.744015 5 6 0 -0.874258 1.645619 1.415840 6 6 0 -0.850090 2.803840 0.728810 7 1 0 -0.817401 3.770755 -1.229526 8 1 0 -0.854331 1.630385 -2.505977 9 1 0 -0.854331 1.630385 2.505977 10 1 0 -0.817401 3.770755 1.229526 11 6 0 -0.993632 -0.788639 1.480155 12 1 0 -1.148548 -1.782782 1.082393 13 1 0 -0.941831 -0.785404 2.560739 14 6 0 -0.993632 -0.788639 -1.480155 15 1 0 -0.941831 -0.785404 -2.560739 16 1 0 -1.148548 -1.782782 -1.082393 17 16 0 1.278981 -1.492013 0.000000 18 8 0 2.251256 -0.478201 0.000000 19 8 0 1.169207 -2.895429 0.000000 --------------------------------------------------------------------- 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 2.874579 2.526359 1.488030 0.000000 5 C 2.437537 2.831681 2.526359 1.472705 0.000000 6 C 1.457620 2.437537 2.874579 2.468648 1.346875 7 H 1.089362 2.134045 3.470185 3.962491 3.393730 8 H 2.129633 1.090426 2.187644 3.499104 3.921898 9 H 3.441055 3.921898 3.499104 2.187644 1.090426 10 H 2.184279 3.393730 3.962491 3.470185 2.134045 11 C 4.219719 3.785056 2.493288 1.345903 2.438031 12 H 4.940306 4.250921 2.805333 2.156067 3.455481 13 H 4.869519 4.661290 3.490241 2.135620 2.687979 14 C 3.673013 2.438031 1.345903 2.493288 3.785056 15 H 4.030763 2.687979 2.135620 3.490241 4.661290 16 H 4.609902 3.455481 2.156067 2.805333 4.250921 17 S 4.849583 4.060268 2.977529 2.977529 4.060268 18 O 4.573981 4.035351 3.385720 3.385720 4.035351 19 O 6.090188 5.177014 3.936046 3.936046 5.177014 6 7 8 9 10 6 C 0.000000 7 H 2.184279 0.000000 8 H 3.441055 2.492363 0.000000 9 H 2.129633 4.305408 5.011955 0.000000 10 H 1.089362 2.459053 4.305408 2.492363 0.000000 11 C 3.673013 5.306741 4.664797 2.631234 4.569676 12 H 4.609902 6.024649 4.961116 3.709833 5.565345 13 H 4.030763 5.927915 5.613850 2.417993 4.748283 14 C 4.219719 4.569676 2.631234 4.664797 5.306741 15 H 4.869519 4.748283 2.417993 5.613850 5.927915 16 H 4.940306 5.565345 3.709833 4.961116 6.024649 17 S 4.849583 5.796833 4.536553 4.536553 5.796833 18 O 4.573981 5.383495 4.513395 4.513395 5.383495 19 O 6.090188 7.063735 5.554964 5.554964 7.063735 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 H 1.081830 1.795272 0.000000 14 C 2.960310 2.752993 4.041227 0.000000 15 H 4.041227 3.782843 5.121478 1.081830 0.000000 16 H 2.752993 2.164786 3.782843 1.081912 1.795272 17 S 2.801850 2.673765 3.462469 2.801850 3.462469 18 O 3.580018 3.798970 4.104579 3.580018 4.104579 19 O 3.362633 2.789543 3.932693 3.362633 3.932693 16 17 18 19 16 H 0.000000 17 S 2.673765 0.000000 18 O 3.798970 1.404683 0.000000 19 O 2.789543 1.407702 2.648361 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): 1.7831111 0.6602540 0.6332888 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 332.7456504206 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000687 0.000070 0.000000 Rot= 1.000000 0.000000 0.000000 0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742895170043E-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=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.73D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=8.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=1.53D-07 Max=1.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.34D-08 Max=4.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.90D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.78D-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 0.000497686 0.000132372 -0.000006876 2 6 -0.000301214 0.000154521 -0.000006246 3 6 -0.001172915 0.000185718 -0.000024941 4 6 -0.001172909 0.000185718 0.000024941 5 6 -0.000301209 0.000154520 0.000006246 6 6 0.000497681 0.000132372 0.000006876 7 1 0.000100452 0.000005671 0.000001829 8 1 -0.000022037 0.000011125 0.000000041 9 1 -0.000022038 0.000011125 -0.000000041 10 1 0.000100450 0.000005671 -0.000001829 11 6 -0.002700620 0.000243327 -0.000106959 12 1 -0.000184772 0.000030907 -0.000044584 13 1 -0.000331465 0.000003437 -0.000022697 14 6 -0.002700617 0.000243328 0.000106960 15 1 -0.000331468 0.000003438 0.000022697 16 1 -0.000184769 0.000030906 0.000044584 17 16 0.004900142 -0.000835035 0.000000002 18 8 0.002451392 -0.000527118 -0.000000001 19 8 0.000878229 -0.000172002 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.004900142 RMS 0.000940536 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 = 0.003156738 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 = 3.90815 # 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 -0.846866 2.804641 -0.728852 2 6 0 -0.876284 1.646593 -1.415917 3 6 0 -0.956962 0.338464 -0.744074 4 6 0 -0.956962 0.338464 0.744074 5 6 0 -0.876284 1.646593 1.415917 6 6 0 -0.846866 2.804641 0.728852 7 1 0 -0.809672 3.771428 -1.229482 8 1 0 -0.856279 1.631224 -2.506034 9 1 0 -0.856279 1.631224 2.506034 10 1 0 -0.809672 3.771428 1.229482 11 6 0 -1.010182 -0.787239 1.479422 12 1 0 -1.161812 -1.780611 1.078675 13 1 0 -0.965356 -0.785342 2.560184 14 6 0 -1.010182 -0.787239 -1.479422 15 1 0 -0.965356 -0.785342 -2.560184 16 1 0 -1.161812 -1.780611 -1.078675 17 16 0 1.290130 -1.493788 0.000000 18 8 0 2.262896 -0.480948 0.000000 19 8 0 1.173477 -2.896209 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346848 0.000000 3 C 2.468680 1.472781 0.000000 4 C 2.874658 2.526513 1.488147 0.000000 5 C 2.437618 2.831835 2.526513 1.472781 0.000000 6 C 1.457705 2.437618 2.874658 2.468680 1.346848 7 H 1.089353 2.134038 3.470238 3.962556 3.393744 8 H 2.129642 1.090409 2.187663 3.499224 3.922033 9 H 3.441147 3.922033 3.499224 2.187663 1.090409 10 H 2.184292 3.393744 3.962556 3.470238 2.134038 11 C 4.219568 3.784766 2.492784 1.345651 2.438339 12 H 4.938713 4.248558 2.802652 2.155088 3.455573 13 H 4.870295 4.661718 3.490147 2.135712 2.689160 14 C 3.673095 2.438339 1.345651 2.492784 3.784766 15 H 4.031847 2.689160 2.135712 3.490147 4.661718 16 H 4.609350 3.455573 2.155088 2.802652 4.248558 17 S 4.855355 4.069418 2.993362 2.993362 4.069418 18 O 4.582242 4.047925 3.404786 3.404786 4.047925 19 O 6.092019 5.181060 3.944049 3.944049 5.181060 6 7 8 9 10 6 C 0.000000 7 H 2.184292 0.000000 8 H 3.441147 2.492435 0.000000 9 H 2.129642 4.305430 5.012069 0.000000 10 H 1.089353 2.458964 4.305430 2.492435 0.000000 11 C 3.673095 5.306581 4.664388 2.631839 4.569914 12 H 4.609350 6.023017 4.958237 3.710973 5.565239 13 H 4.031847 5.928739 5.614112 2.419632 4.749648 14 C 4.219568 4.569914 2.631839 4.664388 5.306581 15 H 4.870295 4.749648 2.419632 5.614112 5.928739 16 H 4.938713 5.565239 3.710973 4.958237 6.023017 17 S 4.855355 5.800284 4.544555 4.544555 5.800284 18 O 4.582242 5.388413 4.524459 4.524459 5.388413 19 O 6.092019 7.064126 5.558576 5.558576 7.064126 11 12 13 14 15 11 C 0.000000 12 H 1.081840 0.000000 13 H 1.081692 1.795556 0.000000 14 C 2.958844 2.748389 4.039855 0.000000 15 H 4.039855 3.777625 5.120367 1.081692 0.000000 16 H 2.748389 2.157351 3.777625 1.081840 1.795556 17 S 2.824772 2.694035 3.484774 2.824772 3.484774 18 O 3.604933 3.818545 4.131441 3.604933 4.131441 19 O 3.377101 2.803868 3.947772 3.377101 3.947772 16 17 18 19 16 H 0.000000 17 S 2.694035 0.000000 18 O 3.818545 1.404321 0.000000 19 O 2.803867 1.407264 2.649588 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): 1.7708661 0.6571819 0.6321097 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 332.4368438265 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000667 0.000065 0.000000 Rot= 1.000000 0.000000 0.000000 0.000088 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783660543090E-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=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.73D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=8.79D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.15D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.38D-07 Max=8.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=1.52D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.32D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.99D-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 0.000498512 0.000111320 -0.000007657 2 6 -0.000327144 0.000142335 -0.000005273 3 6 -0.001149517 0.000181706 -0.000019707 4 6 -0.001149522 0.000181705 0.000019707 5 6 -0.000327149 0.000142335 0.000005274 6 6 0.000498517 0.000111320 0.000007657 7 1 0.000099994 0.000002843 0.000001979 8 1 -0.000028471 0.000010124 -0.000000032 9 1 -0.000028470 0.000010124 0.000000032 10 1 0.000099996 0.000002843 -0.000001979 11 6 -0.002414321 0.000217393 -0.000121390 12 1 -0.000173671 0.000027705 -0.000041103 13 1 -0.000284898 0.000001762 -0.000021239 14 6 -0.002414324 0.000217392 0.000121389 15 1 -0.000284895 0.000001761 0.000021240 16 1 -0.000173675 0.000027705 0.000041103 17 16 0.004320004 -0.000661751 -0.000000002 18 8 0.002356982 -0.000595217 0.000000001 19 8 0.000882052 -0.000133405 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.004320004 RMS 0.000851461 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 = 0.002901298 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.15241 # 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 -0.843352 2.805391 -0.728891 2 6 0 -0.878660 1.647556 -1.416001 3 6 0 -0.964970 0.339749 -0.744116 4 6 0 -0.964970 0.339749 0.744116 5 6 0 -0.878660 1.647556 1.416001 6 6 0 -0.843352 2.805391 0.728891 7 1 0 -0.801293 3.772012 -1.229438 8 1 0 -0.858902 1.632056 -2.506105 9 1 0 -0.858902 1.632056 2.506105 10 1 0 -0.801293 3.772012 1.229438 11 6 0 -1.026407 -0.785852 1.478583 12 1 0 -1.175415 -1.778423 1.075032 13 1 0 -0.987577 -0.785319 2.559449 14 6 0 -1.026407 -0.785852 -1.478583 15 1 0 -0.987577 -0.785319 -2.559449 16 1 0 -1.175415 -1.778423 -1.075032 17 16 0 1.300913 -1.495322 0.000000 18 8 0 2.275134 -0.484258 0.000000 19 8 0 1.178132 -2.896868 0.000000 --------------------------------------------------------------------- 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 2.874706 2.526641 1.488233 0.000000 5 C 2.437702 2.832003 2.526641 1.472832 0.000000 6 C 1.457781 2.437702 2.874706 2.468687 1.346830 7 H 1.089345 2.134036 3.470268 3.962592 3.393767 8 H 2.129660 1.090393 2.187672 3.499321 3.922187 9 H 3.441243 3.922187 3.499321 2.187672 1.090393 10 H 2.184302 3.393767 3.962592 3.470268 2.134036 11 C 4.219417 3.784432 2.492217 1.345435 2.438692 12 H 4.937181 4.246250 2.800043 2.154169 3.455669 13 H 4.871055 4.662075 3.489962 2.135819 2.690393 14 C 3.673225 2.438692 1.345435 2.492217 3.784432 15 H 4.032983 2.690393 2.135819 3.489962 4.662075 16 H 4.608843 3.455669 2.154169 2.800043 4.246250 17 S 4.860585 4.078391 3.009223 3.009223 4.078391 18 O 4.591082 4.061541 3.425051 3.425051 4.061541 19 O 6.093722 5.185291 3.952504 3.952504 5.185291 6 7 8 9 10 6 C 0.000000 7 H 2.184302 0.000000 8 H 3.441243 2.492511 0.000000 9 H 2.129660 4.305464 5.012210 0.000000 10 H 1.089345 2.458877 4.305464 2.492511 0.000000 11 C 3.673225 5.306429 4.663912 2.632516 4.570217 12 H 4.608843 6.021452 4.955410 3.712076 5.565172 13 H 4.032983 5.929556 5.614276 2.421385 4.751095 14 C 4.219417 4.570217 2.632516 4.663912 5.306429 15 H 4.871055 4.751095 2.421385 5.614276 5.929556 16 H 4.937181 5.565172 3.712076 4.955410 6.021452 17 S 4.860585 5.803068 4.552565 4.552565 5.803068 18 O 4.591082 5.393678 4.536687 4.536687 5.393678 19 O 6.093722 7.064249 5.562483 5.562483 7.064249 11 12 13 14 15 11 C 0.000000 12 H 1.081782 0.000000 13 H 1.081563 1.795837 0.000000 14 C 2.957166 2.743784 4.038219 0.000000 15 H 4.038219 3.772398 5.118898 1.081563 0.000000 16 H 2.743784 2.150065 3.772398 1.081782 1.795837 17 S 2.847099 2.714413 3.506005 2.847099 3.506005 18 O 3.630061 3.838860 4.157728 3.630061 4.157728 19 O 3.391547 2.818829 3.962286 3.391547 3.962286 16 17 18 19 16 H 0.000000 17 S 2.714413 0.000000 18 O 3.838860 1.404050 0.000000 19 O 2.818829 1.406915 2.650302 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): 1.7587256 0.6541085 0.6309295 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 332.1277689506 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000647 0.000062 0.000000 Rot= 1.000000 0.000000 0.000000 0.000089 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820854006867E-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=6.73D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.39D-07 Max=8.09D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=1.51D-07 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.30D-08 Max=4.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=9.57D-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 0.000491767 0.000091167 -0.000008565 2 6 -0.000345155 0.000131539 -0.000003094 3 6 -0.001113267 0.000174771 -0.000015691 4 6 -0.001113261 0.000174772 0.000015691 5 6 -0.000345149 0.000131539 0.000003094 6 6 0.000491761 0.000091167 0.000008565 7 1 0.000098155 0.000000087 0.000002110 8 1 -0.000033585 0.000009365 0.000000049 9 1 -0.000033586 0.000009365 -0.000000049 10 1 0.000098153 0.000000087 -0.000002110 11 6 -0.002161130 0.000198237 -0.000119494 12 1 -0.000161952 0.000024882 -0.000036265 13 1 -0.000245905 0.000001593 -0.000018782 14 6 -0.002161127 0.000198237 0.000119495 15 1 -0.000245908 0.000001594 0.000018782 16 1 -0.000161948 0.000024881 0.000036265 17 16 0.003818640 -0.000518029 0.000000002 18 8 0.002254544 -0.000642643 -0.000000001 19 8 0.000868953 -0.000102613 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.003818640 RMS 0.000773161 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 = 0.002745822 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 = 4.39668 # 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 -0.839592 2.806081 -0.728924 2 6 0 -0.881366 1.648505 -1.416086 3 6 0 -0.973406 0.341076 -0.744148 4 6 0 -0.973406 0.341076 0.744148 5 6 0 -0.881366 1.648505 1.416086 6 6 0 -0.839592 2.806081 0.728924 7 1 0 -0.792357 3.772494 -1.229398 8 1 0 -0.862169 1.632887 -2.506183 9 1 0 -0.862169 1.632887 2.506183 10 1 0 -0.792357 3.772494 1.229398 11 6 0 -1.042305 -0.784454 1.477720 12 1 0 -1.189243 -1.776225 1.071585 13 1 0 -1.008616 -0.785242 2.558638 14 6 0 -1.042305 -0.784454 -1.477720 15 1 0 -1.008616 -0.785242 -2.558638 16 1 0 -1.189243 -1.776225 -1.071585 17 16 0 1.311352 -1.496631 0.000000 18 8 0 2.287909 -0.488090 0.000000 19 8 0 1.183101 -2.897419 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346818 0.000000 3 C 2.468681 1.472869 0.000000 4 C 2.874734 2.526748 1.488297 0.000000 5 C 2.437785 2.832171 2.526748 1.472869 0.000000 6 C 1.457849 2.437785 2.874734 2.468681 1.346818 7 H 1.089339 2.134035 3.470285 3.962612 3.393794 8 H 2.129681 1.090378 2.187674 3.499401 3.922347 9 H 3.441339 3.922347 3.499401 2.187674 1.090378 10 H 2.184310 3.393794 3.962612 3.470285 2.134035 11 C 4.219279 3.784086 2.491639 1.345248 2.439055 12 H 4.935748 4.244062 2.797577 2.153314 3.455755 13 H 4.871780 4.662376 3.489732 2.135932 2.691606 14 C 3.673381 2.439055 1.345248 2.491639 3.784086 15 H 4.034107 2.691606 2.135932 3.489732 4.662376 16 H 4.608383 3.455755 2.153314 2.797577 4.244062 17 S 4.865308 4.087199 3.025069 3.025069 4.087199 18 O 4.600452 4.076106 3.446367 3.446367 4.076106 19 O 6.095288 5.189677 3.961329 3.961329 5.189677 6 7 8 9 10 6 C 0.000000 7 H 2.184310 0.000000 8 H 3.441339 2.492584 0.000000 9 H 2.129681 4.305503 5.012367 0.000000 10 H 1.089339 2.458795 4.305503 2.492584 0.000000 11 C 3.673381 5.306292 4.663419 2.633196 4.570549 12 H 4.608383 6.019994 4.952721 3.713097 5.565133 13 H 4.034107 5.930341 5.614376 2.423128 4.752537 14 C 4.219279 4.570549 2.633196 4.663419 5.306292 15 H 4.871780 4.752537 2.423128 5.614376 5.930341 16 H 4.935748 5.565133 3.713097 4.952721 6.019994 17 S 4.865308 5.805230 4.560596 4.560596 5.805230 18 O 4.600452 5.399262 4.549999 4.549999 5.399262 19 O 6.095288 7.064106 5.566665 5.566665 7.064106 11 12 13 14 15 11 C 0.000000 12 H 1.081733 0.000000 13 H 1.081443 1.796107 0.000000 14 C 2.955441 2.739372 4.036499 0.000000 15 H 4.036499 3.767386 5.117277 1.081443 0.000000 16 H 2.739372 2.143170 3.767386 1.081733 1.796107 17 S 2.868895 2.734857 3.526323 2.868895 3.526323 18 O 3.655382 3.859815 4.183540 3.655382 4.183540 19 O 3.405982 2.834323 3.976373 3.405982 3.976373 16 17 18 19 16 H 0.000000 17 S 2.734856 0.000000 18 O 3.859815 1.403859 0.000000 19 O 2.834323 1.406647 2.650560 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): 1.7466879 0.6510422 0.6297448 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 331.8185686002 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000629 0.000061 0.000000 Rot= 1.000000 0.000000 0.000000 0.000089 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854876510613E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=6.73D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=8.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.39D-07 Max=8.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.28D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.48D-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 0.000477646 0.000072536 -0.000009511 2 6 -0.000354641 0.000122163 -0.000000315 3 6 -0.001067329 0.000166322 -0.000012614 4 6 -0.001067335 0.000166321 0.000012613 5 6 -0.000354647 0.000122164 0.000000316 6 6 0.000477652 0.000072536 0.000009511 7 1 0.000095019 -0.000002469 0.000002219 8 1 -0.000037163 0.000008802 0.000000250 9 1 -0.000037162 0.000008802 -0.000000250 10 1 0.000095021 -0.000002469 -0.000002219 11 6 -0.001939285 0.000183838 -0.000108653 12 1 -0.000150393 0.000022422 -0.000030978 13 1 -0.000213466 0.000002267 -0.000015967 14 6 -0.001939288 0.000183837 0.000108652 15 1 -0.000213463 0.000002267 0.000015967 16 1 -0.000150396 0.000022422 0.000030978 17 16 0.003391578 -0.000401767 -0.000000002 18 8 0.002146515 -0.000671887 0.000000001 19 8 0.000841138 -0.000078108 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.003391578 RMS 0.000704533 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 = 0.002712918 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 = 4.64096 # 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 -0.835640 2.806704 -0.728954 2 6 0 -0.884363 1.649441 -1.416166 3 6 0 -0.982188 0.342431 -0.744172 4 6 0 -0.982188 0.342431 0.744172 5 6 0 -0.884363 1.649441 1.416166 6 6 0 -0.835639 2.806704 0.728954 7 1 0 -0.782979 3.772866 -1.229361 8 1 0 -0.866012 1.633725 -2.506264 9 1 0 -0.866012 1.633725 2.506264 10 1 0 -0.782979 3.772866 1.229361 11 6 0 -1.057888 -0.783024 1.476890 12 1 0 -1.203224 -1.774020 1.068406 13 1 0 -1.028605 -0.785047 2.557824 14 6 0 -1.057888 -0.783024 -1.476890 15 1 0 -1.028605 -0.785047 -2.557824 16 1 0 -1.203224 -1.774020 -1.068406 17 16 0 1.321488 -1.497742 0.000000 18 8 0 2.301154 -0.492390 0.000000 19 8 0 1.188303 -2.897872 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346808 0.000000 3 C 2.468673 1.472895 0.000000 4 C 2.874755 2.526837 1.488344 0.000000 5 C 2.437862 2.832332 2.526837 1.472895 0.000000 6 C 1.457908 2.437862 2.874755 2.468673 1.346808 7 H 1.089334 2.134036 3.470299 3.962625 3.393821 8 H 2.129702 1.090366 2.187670 3.499467 3.922504 9 H 3.441429 3.922504 3.499467 2.187670 1.090366 10 H 2.184317 3.393821 3.962625 3.470299 2.134036 11 C 4.219157 3.783750 2.491083 1.345086 2.439402 12 H 4.934435 4.242034 2.795293 2.152522 3.455820 13 H 4.872455 4.662631 3.489490 2.136047 2.692753 14 C 3.673547 2.439402 1.345086 2.491083 3.783750 15 H 4.035180 2.692753 2.136047 3.489490 4.662631 16 H 4.607969 3.455820 2.152522 2.795293 4.242034 17 S 4.869582 4.095860 3.040880 3.040880 4.095860 18 O 4.610300 4.091514 3.468581 3.468581 4.091514 19 O 6.096712 5.194182 3.970439 3.970439 5.194182 6 7 8 9 10 6 C 0.000000 7 H 2.184317 0.000000 8 H 3.441429 2.492649 0.000000 9 H 2.129702 4.305544 5.012527 0.000000 10 H 1.089334 2.458722 4.305544 2.492649 0.000000 11 C 3.673547 5.306176 4.662939 2.633838 4.570884 12 H 4.607969 6.018661 4.950222 3.714010 5.565111 13 H 4.035180 5.931077 5.614435 2.424779 4.753916 14 C 4.219157 4.570884 2.633838 4.662939 5.306176 15 H 4.872455 4.753916 2.424779 5.614435 5.931077 16 H 4.934435 5.565110 3.714010 4.950222 6.018661 17 S 4.869582 5.806842 4.568654 4.568654 5.806842 18 O 4.610300 5.405146 4.564281 4.564281 5.405146 19 O 6.096712 7.063712 5.571081 5.571081 7.063712 11 12 13 14 15 11 C 0.000000 12 H 1.081690 0.000000 13 H 1.081333 1.796364 0.000000 14 C 2.953779 2.735274 4.034820 0.000000 15 H 4.034820 3.762726 5.115648 1.081333 0.000000 16 H 2.735274 2.136812 3.762726 1.081690 1.796364 17 S 2.890234 2.755356 3.545890 2.890234 3.545890 18 O 3.680874 3.881331 4.208967 3.680874 4.208967 19 O 3.420403 2.850252 3.990135 3.420403 3.990135 16 17 18 19 16 H 0.000000 17 S 2.755357 0.000000 18 O 3.881331 1.403737 0.000000 19 O 2.850252 1.406450 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): 1.7347560 0.6479883 0.6285525 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 331.5094607189 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000612 0.000062 0.000000 Rot= 1.000000 0.000000 0.000000 0.000089 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886079511002E-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=6.72D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=8.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.39D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.26D-08 Max=4.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.63D-09 Max=9.39D-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 0.000456964 0.000055904 -0.000010389 2 6 -0.000355933 0.000114051 0.000002558 3 6 -0.001014668 0.000157354 -0.000010281 4 6 -0.001014662 0.000157355 0.000010282 5 6 -0.000355927 0.000114050 -0.000002558 6 6 0.000456958 0.000055904 0.000010389 7 1 0.000090771 -0.000004718 0.000002303 8 1 -0.000039176 0.000008377 0.000000521 9 1 -0.000039176 0.000008377 -0.000000521 10 1 0.000090769 -0.000004719 -0.000002303 11 6 -0.001746235 0.000172656 -0.000094118 12 1 -0.000139510 0.000020315 -0.000025871 13 1 -0.000186564 0.000003295 -0.000013218 14 6 -0.001746232 0.000172656 0.000094119 15 1 -0.000186567 0.000003296 0.000013217 16 1 -0.000139507 0.000020314 0.000025870 17 16 0.003032106 -0.000310201 0.000000002 18 8 0.002035389 -0.000685677 0.000000000 19 8 0.000801199 -0.000058589 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.003032106 RMS 0.000644373 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 = 0.002804833 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 = 4.88525 # 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 -0.831555 2.807259 -0.728980 2 6 0 -0.887603 1.650365 -1.416239 3 6 0 -0.991237 0.343809 -0.744190 4 6 0 -0.991237 0.343809 0.744190 5 6 0 -0.887603 1.650365 1.416239 6 6 0 -0.831555 2.807259 0.728980 7 1 0 -0.773285 3.773125 -1.229328 8 1 0 -0.870333 1.634575 -2.506342 9 1 0 -0.870333 1.634575 2.506342 10 1 0 -0.773285 3.773125 1.229328 11 6 0 -1.073183 -0.781550 1.476122 12 1 0 -1.217324 -1.771806 1.065526 13 1 0 -1.047685 -0.784699 2.557049 14 6 0 -1.073183 -0.781550 -1.476122 15 1 0 -1.047685 -0.784699 -2.557049 16 1 0 -1.217324 -1.771806 -1.065526 17 16 0 1.331375 -1.498684 0.000000 18 8 0 2.314804 -0.497102 0.000000 19 8 0 1.193652 -2.898237 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346800 0.000000 3 C 2.468667 1.472915 0.000000 4 C 2.874772 2.526911 1.488381 0.000000 5 C 2.437931 2.832477 2.526911 1.472915 0.000000 6 C 1.457960 2.437931 2.874772 2.468667 1.346800 7 H 1.089330 2.134037 3.470313 3.962636 3.393847 8 H 2.129720 1.090355 2.187664 3.499522 3.922650 9 H 3.441511 3.922650 3.499522 2.187664 1.090355 10 H 2.184322 3.393847 3.962636 3.470313 2.134037 11 C 4.219053 3.783438 2.490569 1.344943 2.439721 12 H 4.933245 4.240180 2.793209 2.151789 3.455860 13 H 4.873075 4.662850 3.489254 2.136158 2.693809 14 C 3.673711 2.439721 1.344943 2.490569 3.783438 15 H 4.036175 2.693809 2.136158 3.489254 4.662850 16 H 4.607593 3.455860 2.151789 2.793209 4.240180 17 S 4.873481 4.104400 3.056652 3.056652 4.104400 18 O 4.620583 4.107646 3.491541 3.491541 4.107646 19 O 6.097996 5.198763 3.979752 3.979752 5.198763 6 7 8 9 10 6 C 0.000000 7 H 2.184322 0.000000 8 H 3.441511 2.492705 0.000000 9 H 2.129720 4.305583 5.012684 0.000000 10 H 1.089330 2.458656 4.305583 2.492705 0.000000 11 C 3.673711 5.306078 4.662492 2.634419 4.571204 12 H 4.607593 6.017456 4.947937 3.714806 5.565093 13 H 4.036175 5.931753 5.614469 2.426296 4.755196 14 C 4.219053 4.571204 2.634419 4.662492 5.306078 15 H 4.873075 4.755196 2.426296 5.614469 5.931753 16 H 4.933245 5.565093 3.714806 4.947937 6.017456 17 S 4.873481 5.807995 4.576743 4.576743 5.807995 18 O 4.620583 5.411319 4.579399 4.579399 5.411320 19 O 6.097996 7.063084 5.575677 5.575677 7.063084 11 12 13 14 15 11 C 0.000000 12 H 1.081652 0.000000 13 H 1.081232 1.796607 0.000000 14 C 2.952244 2.731549 4.033253 0.000000 15 H 4.033253 3.758485 5.114097 1.081232 0.000000 16 H 2.731549 2.131053 3.758485 1.081652 1.796607 17 S 2.911205 2.775934 3.564856 2.911205 3.564856 18 O 3.706521 3.903351 4.234093 3.706521 4.234093 19 O 3.434799 2.866531 4.003640 3.434799 4.003640 16 17 18 19 16 H 0.000000 17 S 2.775934 0.000000 18 O 3.903350 1.403674 0.000000 19 O 2.866531 1.406313 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): 1.7229355 0.6449490 0.6273499 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 331.2006751671 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000599 0.000063 0.000000 Rot= 1.000000 0.000000 0.000000 0.000088 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914767549136E-02 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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.72D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.41D-05 Max=8.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.39D-07 Max=7.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.24D-08 Max=4.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.56D-09 Max=9.30D-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 0.000430908 0.000041575 -0.000011110 2 6 -0.000350016 0.000106935 0.000005184 3 6 -0.000957848 0.000148477 -0.000008544 4 6 -0.000957854 0.000148476 0.000008543 5 6 -0.000350022 0.000106935 -0.000005184 6 6 0.000430914 0.000041575 0.000011110 7 1 0.000085638 -0.000006589 0.000002358 8 1 -0.000039761 0.000008035 0.000000810 9 1 -0.000039761 0.000008035 -0.000000810 10 1 0.000085640 -0.000006589 -0.000002358 11 6 -0.001578944 0.000163642 -0.000079160 12 1 -0.000129552 0.000018541 -0.000021291 13 1 -0.000164292 0.000004375 -0.000010763 14 6 -0.001578947 0.000163642 0.000079159 15 1 -0.000164289 0.000004374 0.000010764 16 1 -0.000129556 0.000018542 0.000021291 17 16 0.002732196 -0.000240166 -0.000000002 18 8 0.001923593 -0.000686831 0.000000000 19 8 0.000751954 -0.000042985 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.002732196 RMS 0.000591515 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 = 0.002997233 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 = 5.12955 # 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 -0.827401 2.807748 -0.729003 2 6 0 -0.891031 1.651280 -1.416303 3 6 0 -1.000481 0.345206 -0.744204 4 6 0 -1.000481 0.345206 0.744204 5 6 0 -0.891031 1.651280 1.416303 6 6 0 -0.827401 2.807748 0.729003 7 1 0 -0.763404 3.773274 -1.229299 8 1 0 -0.875018 1.635442 -2.506415 9 1 0 -0.875018 1.635442 2.506415 10 1 0 -0.763403 3.773274 1.229299 11 6 0 -1.088227 -0.780024 1.475432 12 1 0 -1.231538 -1.769576 1.062946 13 1 0 -1.065995 -0.784183 2.556335 14 6 0 -1.088227 -0.780024 -1.475432 15 1 0 -1.065995 -0.784183 -2.556335 16 1 0 -1.231538 -1.769576 -1.062946 17 16 0 1.341076 -1.499490 0.000000 18 8 0 2.328801 -0.502171 0.000000 19 8 0 1.199063 -2.898524 0.000000 --------------------------------------------------------------------- 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 2.874789 2.526974 1.488408 0.000000 5 C 2.437992 2.832606 2.526974 1.472931 0.000000 6 C 1.458006 2.437992 2.874789 2.468664 1.346792 7 H 1.089326 2.134038 3.470328 3.962647 3.393871 8 H 2.129733 1.090345 2.187656 3.499568 3.922783 9 H 3.441584 3.922783 3.499568 2.187656 1.090345 10 H 2.184327 3.393871 3.962647 3.470328 2.134038 11 C 4.218965 3.783154 2.490105 1.344818 2.440004 12 H 4.932170 4.238499 2.791322 2.151112 3.455873 13 H 4.873637 4.663040 3.489035 2.136265 2.694766 14 C 3.673866 2.440004 1.344818 2.490105 3.783154 15 H 4.037083 2.694766 2.136265 3.489035 4.663040 16 H 4.607248 3.455873 2.151112 2.791322 4.238499 17 S 4.877093 4.112853 3.072398 3.072398 4.112853 18 O 4.631265 4.124388 3.515110 3.515110 4.124388 19 O 6.099143 5.203376 3.989187 3.989187 5.203376 6 7 8 9 10 6 C 0.000000 7 H 2.184327 0.000000 8 H 3.441584 2.492751 0.000000 9 H 2.129733 4.305618 5.012830 0.000000 10 H 1.089326 2.458598 4.305618 2.492751 0.000000 11 C 3.673866 5.305996 4.662085 2.634930 4.571499 12 H 4.607248 6.016371 4.945866 3.715488 5.565070 13 H 4.037083 5.932368 5.614489 2.427663 4.756364 14 C 4.218965 4.571499 2.634930 4.662085 5.305996 15 H 4.873637 4.756364 2.427663 5.614489 5.932368 16 H 4.932170 5.565070 3.715488 4.945866 6.016371 17 S 4.877093 5.808790 4.584864 4.584864 5.808790 18 O 4.631265 5.417779 4.595210 4.595210 5.417779 19 O 6.099143 7.062247 5.580392 5.580392 7.062247 11 12 13 14 15 11 C 0.000000 12 H 1.081617 0.000000 13 H 1.081139 1.796834 0.000000 14 C 2.950864 2.728207 4.031830 0.000000 15 H 4.031830 3.754677 5.112669 1.081139 0.000000 16 H 2.728207 2.125892 3.754677 1.081617 1.796834 17 S 2.931901 2.796630 3.583364 2.931901 3.583364 18 O 3.732315 3.925835 4.258992 3.732315 4.258992 19 O 3.449150 2.883088 4.016936 3.449150 4.016936 16 17 18 19 16 H 0.000000 17 S 2.796630 0.000000 18 O 3.925835 1.403655 0.000000 19 O 2.883089 1.406223 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): 1.7112318 0.6419242 0.6261342 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 330.8924044404 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000589 0.000065 0.000000 Rot= 1.000000 0.000000 0.000000 0.000088 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941204365944E-02 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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.71D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.37D-05 Max=8.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.06D-06 Max=4.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.37D-07 Max=7.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=1.45D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.21D-08 Max=3.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.48D-09 Max=9.22D-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 0.000400949 0.000029674 -0.000011602 2 6 -0.000338360 0.000100535 0.000007370 3 6 -0.000899110 0.000140004 -0.000007281 4 6 -0.000899104 0.000140005 0.000007282 5 6 -0.000338354 0.000100535 -0.000007371 6 6 0.000400943 0.000029674 0.000011602 7 1 0.000079893 -0.000008046 0.000002381 8 1 -0.000039157 0.000007730 0.000001075 9 1 -0.000039157 0.000007731 -0.000001075 10 1 0.000079891 -0.000008046 -0.000002381 11 6 -0.001434247 0.000156130 -0.000065491 12 1 -0.000120624 0.000017076 -0.000017377 13 1 -0.000145825 0.000005350 -0.000008695 14 6 -0.001434244 0.000156130 0.000065491 15 1 -0.000145829 0.000005351 0.000008694 16 1 -0.000120620 0.000017075 0.000017377 17 16 0.002483261 -0.000188313 0.000000002 18 8 0.001813385 -0.000678164 0.000000000 19 8 0.000696309 -0.000030432 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483261 RMS 0.000544922 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 = 0.003248895 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.37385 # 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 -0.823239 2.808175 -0.729023 2 6 0 -0.894595 1.652188 -1.416358 3 6 0 -1.009856 0.346621 -0.744215 4 6 0 -1.009856 0.346621 0.744215 5 6 0 -0.894595 1.652188 1.416358 6 6 0 -0.823239 2.808175 0.729023 7 1 0 -0.753459 3.773320 -1.229274 8 1 0 -0.879952 1.636327 -2.506481 9 1 0 -0.879952 1.636327 2.506481 10 1 0 -0.753459 3.773320 1.229274 11 6 0 -1.103061 -0.778439 1.474822 12 1 0 -1.245877 -1.767322 1.060647 13 1 0 -1.083667 -0.783498 2.555690 14 6 0 -1.103061 -0.778439 -1.474822 15 1 0 -1.083667 -0.783498 -2.555690 16 1 0 -1.245877 -1.767322 -1.060647 17 16 0 1.350656 -1.500193 0.000000 18 8 0 2.343092 -0.507542 0.000000 19 8 0 1.204455 -2.898741 0.000000 --------------------------------------------------------------------- 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 2.874805 2.527027 1.488430 0.000000 5 C 2.438044 2.832717 2.527027 1.472945 0.000000 6 C 1.458045 2.438044 2.874805 2.468665 1.346785 7 H 1.089323 2.134038 3.470344 3.962658 3.393890 8 H 2.129743 1.090337 2.187647 3.499606 3.922899 9 H 3.441647 3.922899 3.499606 2.187647 1.090337 10 H 2.184330 3.393890 3.962658 3.470344 2.134038 11 C 4.218890 3.782899 2.489693 1.344706 2.440251 12 H 4.931198 4.236980 2.789621 2.150486 3.455861 13 H 4.874144 4.663205 3.488838 2.136366 2.695624 14 C 3.674006 2.440251 1.344706 2.489693 3.782899 15 H 4.037902 2.695624 2.136366 3.488838 4.663205 16 H 4.606926 3.455861 2.150486 2.789621 4.236980 17 S 4.880505 4.121253 3.088137 3.088137 4.121253 18 O 4.642317 4.141633 3.539168 3.539168 4.141633 19 O 6.100157 5.207979 3.998675 3.998675 5.207979 6 7 8 9 10 6 C 0.000000 7 H 2.184330 0.000000 8 H 3.441647 2.492789 0.000000 9 H 2.129743 4.305648 5.012963 0.000000 10 H 1.089323 2.458548 4.305648 2.492789 0.000000 11 C 3.674006 5.305927 4.661721 2.635373 4.571764 12 H 4.606926 6.015390 4.943999 3.716068 5.565035 13 H 4.037902 5.932923 5.614502 2.428883 4.757416 14 C 4.218890 4.571764 2.635373 4.661721 5.305927 15 H 4.874144 4.757416 2.428883 5.614502 5.932923 16 H 4.931198 5.565035 3.716068 4.943999 6.015390 17 S 4.880505 5.809333 4.593018 4.593018 5.809333 18 O 4.642317 5.424529 4.611576 4.611576 5.424529 19 O 6.100157 7.061228 5.585163 5.585163 7.061228 11 12 13 14 15 11 C 0.000000 12 H 1.081585 0.000000 13 H 1.081054 1.797046 0.000000 14 C 2.949643 2.725231 4.030561 0.000000 15 H 4.030561 3.751281 5.111380 1.081054 0.000000 16 H 2.725231 2.121293 3.751281 1.081585 1.797046 17 S 2.952415 2.817501 3.601545 2.952415 3.601545 18 O 3.758251 3.948761 4.283734 3.758251 4.283734 19 O 3.463439 2.899863 4.030050 3.463439 4.030050 16 17 18 19 16 H 0.000000 17 S 2.817501 0.000000 18 O 3.948761 1.403668 0.000000 19 O 2.899863 1.406170 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): 1.6996495 0.6389120 0.6249027 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 330.5847819934 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000582 0.000067 0.000000 Rot= 1.000000 0.000000 0.000000 0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965620647793E-02 A.U. after 11 cycles NFock= 10 Conv=0.62D-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=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.33D-05 Max=8.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.06D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.36D-07 Max=7.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=1.43D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.18D-08 Max=3.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.41D-09 Max=9.15D-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 0.000368584 0.000020156 -0.000011837 2 6 -0.000322583 0.000094622 0.000009049 3 6 -0.000840282 0.000132065 -0.000006398 4 6 -0.000840295 0.000132065 0.000006397 5 6 -0.000322595 0.000094622 -0.000009048 6 6 0.000368597 0.000020156 0.000011837 7 1 0.000073791 -0.000009089 0.000002373 8 1 -0.000037648 0.000007431 0.000001285 9 1 -0.000037648 0.000007431 -0.000001285 10 1 0.000073795 -0.000009088 -0.000002373 11 6 -0.001309032 0.000149725 -0.000053792 12 1 -0.000112684 0.000015882 -0.000014129 13 1 -0.000130473 0.000006167 -0.000007012 14 6 -0.001309039 0.000149725 0.000053791 15 1 -0.000130467 0.000006166 0.000007012 16 1 -0.000112692 0.000015883 0.000014129 17 16 0.002276825 -0.000151312 -0.000000010 18 8 0.001706744 -0.000662379 0.000000003 19 8 0.000637102 -0.000020228 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.002276825 RMS 0.000503728 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 = 0.003518259 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 = 5.61816 # 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 -0.819126 2.808548 -0.729040 2 6 0 -0.898248 1.653093 -1.416406 3 6 0 -1.019307 0.348056 -0.744223 4 6 0 -1.019307 0.348056 0.744223 5 6 0 -0.898248 1.653093 1.416406 6 6 0 -0.819126 2.808548 0.729040 7 1 0 -0.743562 3.773274 -1.229251 8 1 0 -0.885030 1.637231 -2.506540 9 1 0 -0.885030 1.637231 2.506540 10 1 0 -0.743561 3.773274 1.229251 11 6 0 -1.117726 -0.776792 1.474287 12 1 0 -1.260363 -1.765034 1.058602 13 1 0 -1.100817 -0.782649 2.555114 14 6 0 -1.117726 -0.776792 -1.474287 15 1 0 -1.100817 -0.782649 -2.555114 16 1 0 -1.260363 -1.765033 -1.058602 17 16 0 1.360176 -1.500825 0.000000 18 8 0 2.357635 -0.513170 0.000000 19 8 0 1.209755 -2.898896 0.000000 --------------------------------------------------------------------- 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 2.874821 2.468668 1.346777 7 H 1.089319 2.134039 3.470360 3.962670 3.393906 8 H 2.129749 1.090330 2.187639 3.499637 3.923000 9 H 3.441701 3.923000 3.499637 2.187639 1.090330 10 H 2.184333 3.393906 3.962670 3.470360 2.134039 11 C 4.218824 3.782673 2.489328 1.344606 2.440464 12 H 4.930315 4.235608 2.788088 2.149905 3.455827 13 H 4.874599 4.663351 3.488662 2.136461 2.696392 14 C 3.674129 2.440464 1.344606 2.489328 3.782673 15 H 4.038637 2.696392 2.136461 3.488662 4.663351 16 H 4.606621 3.455827 2.149905 2.788088 4.235608 17 S 4.883805 4.129634 3.103896 3.103896 4.129635 18 O 4.653721 4.159287 3.563610 3.563610 4.159288 19 O 6.101048 5.212532 4.008152 4.008152 5.212532 6 7 8 9 10 6 C 0.000000 7 H 2.184333 0.000000 8 H 3.441701 2.492821 0.000000 9 H 2.129749 4.305674 5.013079 0.000000 10 H 1.089319 2.458503 4.305674 2.492821 0.000000 11 C 3.674129 5.305866 4.661399 2.635755 4.571995 12 H 4.606621 6.014499 4.942319 3.716558 5.564984 13 H 4.038637 5.933421 5.614510 2.429968 4.758358 14 C 4.218824 4.571995 2.635755 4.661399 5.305866 15 H 4.874599 4.758358 2.429968 5.614510 5.933421 16 H 4.930315 5.564984 3.716558 4.942319 6.014499 17 S 4.883805 5.809723 4.601205 4.601205 5.809723 18 O 4.653721 5.431582 4.628374 4.628374 5.431582 19 O 6.101048 7.060054 5.589930 5.589930 7.060054 11 12 13 14 15 11 C 0.000000 12 H 1.081555 0.000000 13 H 1.080975 1.797244 0.000000 14 C 2.948574 2.722589 4.029441 0.000000 15 H 4.029441 3.748263 5.110228 1.080975 0.000000 16 H 2.722589 2.117204 3.748263 1.081555 1.797244 17 S 2.972835 2.838604 3.619513 2.972835 3.619513 18 O 3.784330 3.972116 4.308378 3.784330 4.308378 19 O 3.477645 2.916807 4.043001 3.477645 4.043001 16 17 18 19 16 H 0.000000 17 S 2.838604 0.000000 18 O 3.972117 1.403704 0.000000 19 O 2.916807 1.406141 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): 1.6881926 0.6359094 0.6236527 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 330.2778870728 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000578 0.000070 0.000000 Rot= 1.000000 0.000000 0.000000 0.000086 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988221520396E-02 A.U. after 11 cycles NFock= 10 Conv=0.83D-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=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.28D-05 Max=8.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.34D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 51 RMS=1.41D-07 Max=1.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.15D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.33D-09 Max=9.07D-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 0.000335246 0.000012868 -0.000011791 2 6 -0.000304250 0.000089023 0.000010227 3 6 -0.000782947 0.000124706 -0.000005790 4 6 -0.000782926 0.000124706 0.000005791 5 6 -0.000304231 0.000089023 -0.000010228 6 6 0.000335225 0.000012869 0.000011792 7 1 0.000067599 -0.000009748 0.000002336 8 1 -0.000035537 0.000007118 0.000001427 9 1 -0.000035537 0.000007119 -0.000001427 10 1 0.000067592 -0.000009748 -0.000002336 11 6 -0.001200444 0.000144179 -0.000044140 12 1 -0.000105682 0.000014927 -0.000011476 13 1 -0.000117632 0.000006818 -0.000005669 14 6 -0.001200433 0.000144179 0.000044141 15 1 -0.000117641 0.000006820 0.000005669 16 1 -0.000105670 0.000014925 0.000011475 17 16 0.002104991 -0.000125993 0.000000017 18 8 0.001605326 -0.000641942 -0.000000004 19 8 0.000576951 -0.000011850 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.002104991 RMS 0.000467227 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 = 0.003773180 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 = 5.86247 # 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 -0.815110 2.808875 -0.729056 2 6 0 -0.901947 1.653997 -1.416445 3 6 0 -1.028789 0.349513 -0.744229 4 6 0 -1.028789 0.349513 0.744229 5 6 0 -0.901947 1.653997 1.416445 6 6 0 -0.815110 2.808875 0.729056 7 1 0 -0.733809 3.773148 -1.229232 8 1 0 -0.890158 1.638154 -2.506589 9 1 0 -0.890158 1.638154 2.506589 10 1 0 -0.733809 3.773148 1.229232 11 6 0 -1.132257 -0.775080 1.473821 12 1 0 -1.275019 -1.762702 1.056783 13 1 0 -1.117546 -0.781642 2.554604 14 6 0 -1.132257 -0.775080 -1.473821 15 1 0 -1.117546 -0.781642 -2.554604 16 1 0 -1.275019 -1.762702 -1.056783 17 16 0 1.369691 -1.501413 0.000000 18 8 0 2.372396 -0.519016 0.000000 19 8 0 1.214903 -2.898995 0.000000 --------------------------------------------------------------------- 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 1.472970 0.000000 6 C 1.458111 2.438126 2.874837 2.468674 1.346769 7 H 1.089315 2.134038 3.470377 3.962680 3.393917 8 H 2.129752 1.090323 2.187631 3.499662 3.923084 9 H 3.441746 3.923084 3.499662 2.187631 1.090323 10 H 2.184335 3.393917 3.962680 3.470377 2.134038 11 C 4.218766 3.782472 2.489008 1.344515 2.440646 12 H 4.929509 4.234368 2.786705 2.149366 3.455774 13 H 4.875007 4.663480 3.488508 2.136550 2.697077 14 C 3.674234 2.440646 1.344515 2.489008 3.782472 15 H 4.039295 2.697077 2.136550 3.488508 4.663480 16 H 4.606326 3.455774 2.149366 2.786705 4.234368 17 S 4.887071 4.138027 3.119697 3.119697 4.138027 18 O 4.665466 4.177274 3.588353 3.588353 4.177274 19 O 6.101824 5.217002 4.017566 4.017566 5.217002 6 7 8 9 10 6 C 0.000000 7 H 2.184335 0.000000 8 H 3.441746 2.492847 0.000000 9 H 2.129752 4.305694 5.013179 0.000000 10 H 1.089315 2.458463 4.305694 2.492847 0.000000 11 C 3.674234 5.305811 4.661114 2.636081 4.572195 12 H 4.606326 6.013685 4.940806 3.716972 5.564915 13 H 4.039295 5.933866 5.614516 2.430931 4.759199 14 C 4.218766 4.572195 2.636081 4.661114 5.305811 15 H 4.875007 4.759199 2.430930 5.614516 5.933866 16 H 4.929509 5.564915 3.716972 4.940806 6.013685 17 S 4.887071 5.810053 4.609424 4.609424 5.810053 18 O 4.665466 5.438951 4.645496 4.645496 5.438951 19 O 6.101824 7.058752 5.594640 5.594640 7.058752 11 12 13 14 15 11 C 0.000000 12 H 1.081526 0.000000 13 H 1.080903 1.797427 0.000000 14 C 2.947642 2.720246 4.028457 0.000000 15 H 4.028457 3.745583 5.109207 1.080903 0.000000 16 H 2.720246 2.113566 3.745583 1.081526 1.797427 17 S 2.993234 2.859992 3.637364 2.993234 3.637364 18 O 3.810553 3.995896 4.332974 3.810553 4.332974 19 O 3.491751 2.933883 4.055799 3.491751 4.055799 16 17 18 19 16 H 0.000000 17 S 2.859992 0.000000 18 O 3.995896 1.403753 0.000000 19 O 2.933882 1.406127 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): 1.6768650 0.6329135 0.6223813 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 329.9717634612 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000576 0.000073 0.000000 Rot= 1.000000 0.000000 0.000000 0.000085 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100919252970E-01 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=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.24D-05 Max=8.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.32D-07 Max=7.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 51 RMS=1.39D-07 Max=1.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=4.12D-08 Max=3.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.26D-09 Max=9.00D-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 0.000302127 0.000007539 -0.000011520 2 6 -0.000284730 0.000083699 0.000010961 3 6 -0.000728230 0.000117895 -0.000005408 4 6 -0.000728244 0.000117893 0.000005408 5 6 -0.000284740 0.000083697 -0.000010960 6 6 0.000302141 0.000007539 0.000011519 7 1 0.000061507 -0.000010074 0.000002273 8 1 -0.000033076 0.000006788 0.000001502 9 1 -0.000033075 0.000006787 -0.000001502 10 1 0.000061512 -0.000010073 -0.000002273 11 6 -0.001105946 0.000139346 -0.000036352 12 1 -0.000099464 0.000014174 -0.000009323 13 1 -0.000106831 0.000007329 -0.000004607 14 6 -0.001105952 0.000139345 0.000036351 15 1 -0.000106824 0.000007327 0.000004608 16 1 -0.000099473 0.000014175 0.000009324 17 16 0.001960856 -0.000109542 0.000000000 18 8 0.001510319 -0.000619076 -0.000000001 19 8 0.000518125 -0.000004770 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001960856 RMS 0.000434857 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 = 0.003995780 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 = 6.10678 # 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 -0.811231 2.809164 -0.729069 2 6 0 -0.905660 1.654902 -1.416477 3 6 0 -1.038265 0.350992 -0.744233 4 6 0 -1.038265 0.350992 0.744233 5 6 0 -0.905660 1.654902 1.416477 6 6 0 -0.811231 2.809164 0.729069 7 1 0 -0.724278 3.772955 -1.229213 8 1 0 -0.895261 1.639094 -2.506630 9 1 0 -0.895261 1.639094 2.506630 10 1 0 -0.724278 3.772955 1.229214 11 6 0 -1.146682 -0.773302 1.473417 12 1 0 -1.289863 -1.760320 1.055165 13 1 0 -1.133931 -0.780485 2.554153 14 6 0 -1.146682 -0.773302 -1.473417 15 1 0 -1.133931 -0.780485 -2.554153 16 1 0 -1.289863 -1.760320 -1.055165 17 16 0 1.379241 -1.501982 0.000000 18 8 0 2.387347 -0.525051 0.000000 19 8 0 1.219854 -2.899042 0.000000 --------------------------------------------------------------------- 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 1.472982 0.000000 6 C 1.458139 2.438157 2.874852 2.468681 1.346762 7 H 1.089311 2.134038 3.470393 3.962690 3.393925 8 H 2.129753 1.090317 2.187624 3.499682 3.923153 9 H 3.441784 3.923153 3.499682 2.187624 1.090317 10 H 2.184337 3.393925 3.962690 3.470393 2.134038 11 C 4.218712 3.782295 2.488727 1.344433 2.440800 12 H 4.928769 4.233246 2.785457 2.148864 3.455705 13 H 4.875373 4.663595 3.488372 2.136633 2.697688 14 C 3.674322 2.440800 1.344433 2.488727 3.782295 15 H 4.039882 2.697688 2.136633 3.488372 4.663595 16 H 4.606041 3.455705 2.148864 2.785457 4.233245 17 S 4.890367 4.146456 3.135559 3.135559 4.146456 18 O 4.677546 4.195533 3.613330 3.613330 4.195533 19 O 6.102497 5.221362 4.026873 4.026873 5.221362 6 7 8 9 10 6 C 0.000000 7 H 2.184337 0.000000 8 H 3.441784 2.492869 0.000000 9 H 2.129753 4.305709 5.013261 0.000000 10 H 1.089311 2.458427 4.305709 2.492869 0.000000 11 C 3.674322 5.305760 4.660863 2.636360 4.572364 12 H 4.606041 6.012937 4.939444 3.717321 5.564828 13 H 4.039882 5.934264 5.614521 2.431786 4.759947 14 C 4.218712 4.572364 2.636360 4.660863 5.305760 15 H 4.875373 4.759947 2.431786 5.614521 5.934264 16 H 4.928769 5.564828 3.717321 4.939444 6.012937 17 S 4.890367 5.810398 4.617674 4.617674 5.810398 18 O 4.677546 5.446654 4.662857 4.662857 5.446654 19 O 6.102497 7.057349 5.599249 5.599249 7.057349 11 12 13 14 15 11 C 0.000000 12 H 1.081499 0.000000 13 H 1.080835 1.797597 0.000000 14 C 2.946834 2.718167 4.027596 0.000000 15 H 4.027596 3.743203 5.108305 1.080835 0.000000 16 H 2.718167 2.110330 3.743203 1.081499 1.797597 17 S 3.013672 2.881706 3.655173 3.013672 3.655173 18 O 3.836920 4.020092 4.357562 3.836920 4.357562 19 O 3.505742 2.951058 4.068450 3.505742 4.068450 16 17 18 19 16 H 0.000000 17 S 2.881706 0.000000 18 O 4.020092 1.403807 0.000000 19 O 2.951058 1.406123 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): 1.6656717 0.6299214 0.6210859 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 329.6664450096 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000577 0.000077 0.000000 Rot= 1.000000 0.000000 0.000000 0.000084 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102870362271E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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=6.67D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.20D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.30D-07 Max=7.69D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 51 RMS=1.37D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=4.08D-08 Max=3.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.19D-09 Max=8.93D-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 0.000270359 0.000003849 -0.000011071 2 6 -0.000265316 0.000078633 0.000011330 3 6 -0.000677003 0.000111636 -0.000005195 4 6 -0.000676982 0.000111637 0.000005196 5 6 -0.000265298 0.000078633 -0.000011331 6 6 0.000270341 0.000003850 0.000011072 7 1 0.000055689 -0.000010123 0.000002189 8 1 -0.000030485 0.000006442 0.000001517 9 1 -0.000030485 0.000006443 -0.000001518 10 1 0.000055683 -0.000010124 -0.000002189 11 6 -0.001023446 0.000135107 -0.000030143 12 1 -0.000093944 0.000013594 -0.000007582 13 1 -0.000097642 0.000007717 -0.000003770 14 6 -0.001023437 0.000135108 0.000030144 15 1 -0.000097652 0.000007719 0.000003770 16 1 -0.000093932 0.000013593 0.000007581 17 16 0.001838506 -0.000099473 0.000000015 18 8 0.001422595 -0.000595526 -0.000000003 19 8 0.000462448 0.000001285 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001838506 RMS 0.000406151 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 = 0.004170202 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 = 6.35108 # 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 -0.807520 2.809424 -0.729081 2 6 0 -0.909364 1.655810 -1.416503 3 6 0 -1.047709 0.352495 -0.744236 4 6 0 -1.047708 0.352495 0.744236 5 6 0 -0.909364 1.655810 1.416503 6 6 0 -0.807520 2.809424 0.729081 7 1 0 -0.715030 3.772710 -1.229197 8 1 0 -0.900287 1.640047 -2.506663 9 1 0 -0.900287 1.640047 2.506663 10 1 0 -0.715030 3.772710 1.229197 11 6 0 -1.161020 -0.771455 1.473067 12 1 0 -1.304904 -1.757880 1.053724 13 1 0 -1.150031 -0.779186 2.553755 14 6 0 -1.161020 -0.771455 -1.473067 15 1 0 -1.150031 -0.779186 -2.553755 16 1 0 -1.304903 -1.757880 -1.053724 17 16 0 1.388857 -1.502550 0.000000 18 8 0 2.402469 -0.531254 0.000000 19 8 0 1.224576 -2.899042 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346754 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 1.472994 0.000000 6 C 1.458163 2.438182 2.874866 2.468688 1.346754 7 H 1.089307 2.134037 3.470408 3.962699 3.393930 8 H 2.129753 1.090312 2.187619 3.499696 3.923209 9 H 3.441815 3.923209 3.499696 2.187619 1.090312 10 H 2.184337 3.393930 3.962699 3.470408 2.134037 11 C 4.218663 3.782137 2.488481 1.344358 2.440931 12 H 4.928088 4.232228 2.784329 2.148398 3.455624 13 H 4.875700 4.663698 3.488254 2.136710 2.698234 14 C 3.674394 2.440931 1.344358 2.488481 3.782137 15 H 4.040405 2.698234 2.136710 3.488254 4.663698 16 H 4.605763 3.455624 2.148398 2.784329 4.232228 17 S 4.893747 4.154942 3.151497 3.151496 4.154941 18 O 4.689960 4.214020 3.638492 3.638492 4.214020 19 O 6.103078 5.225596 4.036045 4.036045 5.225596 6 7 8 9 10 6 C 0.000000 7 H 2.184337 0.000000 8 H 3.441815 2.492888 0.000000 9 H 2.129753 4.305720 5.013327 0.000000 10 H 1.089307 2.458394 4.305720 2.492888 0.000000 11 C 3.674394 5.305711 4.660642 2.636598 4.572506 12 H 4.605763 6.012246 4.938217 3.717615 5.564725 13 H 4.040405 5.934620 5.614526 2.432546 4.760613 14 C 4.218663 4.572506 2.636598 4.660642 5.305711 15 H 4.875700 4.760613 2.432546 5.614526 5.934620 16 H 4.928088 5.564725 3.717615 4.938217 6.012246 17 S 4.893747 5.810820 4.625956 4.625955 5.810820 18 O 4.689960 5.454707 4.680397 4.680397 5.454707 19 O 6.103078 7.055868 5.603726 5.603726 7.055868 11 12 13 14 15 11 C 0.000000 12 H 1.081474 0.000000 13 H 1.080771 1.797755 0.000000 14 C 2.946135 2.716323 4.026845 0.000000 15 H 4.026845 3.741087 5.107510 1.080771 0.000000 16 H 2.716323 2.107448 3.741087 1.081474 1.797755 17 S 3.034189 2.903769 3.672992 3.034189 3.672993 18 O 3.863429 4.044695 4.382168 3.863429 4.382168 19 O 3.519606 2.968308 4.080957 3.519606 4.080957 16 17 18 19 16 H 0.000000 17 S 2.903769 0.000000 18 O 4.044695 1.403861 0.000000 19 O 2.968308 1.406121 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): 1.6546188 0.6269309 0.6197641 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 329.3619723969 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000580 0.000080 0.000000 Rot= 1.000000 0.000000 0.000000 0.000083 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104691126660E-01 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=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=8.79D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.28D-07 Max=7.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 51 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=4.05D-08 Max=3.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.12D-09 Max=8.86D-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 0.000240496 0.000001494 -0.000010483 2 6 -0.000246620 0.000073852 0.000011416 3 6 -0.000629852 0.000105920 -0.000005080 4 6 -0.000629873 0.000105919 0.000005079 5 6 -0.000246632 0.000073850 -0.000011415 6 6 0.000240517 0.000001493 0.000010482 7 1 0.000050271 -0.000009969 0.000002092 8 1 -0.000027936 0.000006094 0.000001489 9 1 -0.000027936 0.000006093 -0.000001489 10 1 0.000050278 -0.000009969 -0.000002092 11 6 -0.000951075 0.000131359 -0.000025218 12 1 -0.000088991 0.000013158 -0.000006168 13 1 -0.000089803 0.000008016 -0.000003106 14 6 -0.000951084 0.000131359 0.000025216 15 1 -0.000089793 0.000008013 0.000003106 16 1 -0.000089002 0.000013160 0.000006170 17 16 0.001733381 -0.000093832 0.000000001 18 8 0.001342487 -0.000572632 -0.000000001 19 8 0.000411167 0.000006623 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001733381 RMS 0.000380712 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 = 0.004300784 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 = 6.59539 # 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 -0.803998 2.809664 -0.729092 2 6 0 -0.913042 1.656722 -1.416524 3 6 0 -1.057099 0.354022 -0.744237 4 6 0 -1.057099 0.354022 0.744237 5 6 0 -0.913042 1.656722 1.416524 6 6 0 -0.803998 2.809664 0.729092 7 1 0 -0.706104 3.772423 -1.229182 8 1 0 -0.905198 1.641013 -2.506689 9 1 0 -0.905198 1.641013 2.506689 10 1 0 -0.706104 3.772423 1.229182 11 6 0 -1.175284 -0.769540 1.472766 12 1 0 -1.320143 -1.755378 1.052440 13 1 0 -1.165888 -0.777752 2.553406 14 6 0 -1.175284 -0.769540 -1.472766 15 1 0 -1.165888 -0.777753 -2.553406 16 1 0 -1.320143 -1.755378 -1.052440 17 16 0 1.398557 -1.503131 0.000000 18 8 0 2.417745 -0.537613 0.000000 19 8 0 1.229052 -2.898997 0.000000 --------------------------------------------------------------------- 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 2.874880 2.527185 1.488474 0.000000 5 C 2.438203 2.833048 2.527185 1.473006 0.000000 6 C 1.458184 2.438203 2.874880 2.468697 1.346747 7 H 1.089302 2.134037 3.470423 3.962707 3.393932 8 H 2.129750 1.090307 2.187614 3.499706 3.923252 9 H 3.441840 3.923252 3.499706 2.187614 1.090307 10 H 2.184337 3.393932 3.962707 3.470423 2.134037 11 C 4.218617 3.781998 2.488265 1.344289 2.441040 12 H 4.927460 4.231304 2.783309 2.147964 3.455533 13 H 4.875993 4.663790 3.488151 2.136783 2.698721 14 C 3.674452 2.441040 1.344289 2.488265 3.781998 15 H 4.040871 2.698721 2.136783 3.488151 4.663790 16 H 4.605493 3.455533 2.147964 2.783309 4.231304 17 S 4.897246 4.163496 3.167515 3.167515 4.163496 18 O 4.702709 4.232705 3.663802 3.663802 4.232705 19 O 6.103579 5.229692 4.045060 4.045060 5.229692 6 7 8 9 10 6 C 0.000000 7 H 2.184337 0.000000 8 H 3.441840 2.492904 0.000000 9 H 2.129750 4.305726 5.013378 0.000000 10 H 1.089302 2.458364 4.305726 2.492904 0.000000 11 C 3.674452 5.305665 4.660448 2.636799 4.572624 12 H 4.605493 6.011608 4.937110 3.717861 5.564608 13 H 4.040871 5.934936 5.614530 2.433222 4.761204 14 C 4.218617 4.572624 2.636799 4.660448 5.305665 15 H 4.875993 4.761204 2.433222 5.614530 5.934936 16 H 4.927460 5.564608 3.717861 4.937110 6.011608 17 S 4.897246 5.811365 4.634266 4.634266 5.811365 18 O 4.702708 5.463125 4.698069 4.698069 5.463125 19 O 6.103579 7.054329 5.608048 5.608048 7.054329 11 12 13 14 15 11 C 0.000000 12 H 1.081450 0.000000 13 H 1.080712 1.797900 0.000000 14 C 2.945531 2.714687 4.026191 0.000000 15 H 4.026191 3.739207 5.106811 1.080712 0.000000 16 H 2.714687 2.104880 3.739207 1.081450 1.797900 17 S 3.054808 2.926190 3.690858 3.054808 3.690858 18 O 3.890076 4.069692 4.406810 3.890076 4.406810 19 O 3.533335 2.985614 4.093323 3.533335 4.093323 16 17 18 19 16 H 0.000000 17 S 2.926190 0.000000 18 O 4.069692 1.403913 0.000000 19 O 2.985613 1.406120 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): 1.6437134 0.6239404 0.6184138 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 329.0584025050 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000583 0.000084 0.000000 Rot= 1.000000 0.000000 0.000000 0.000082 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106395924374E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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=6.65D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.13D-05 Max=8.79D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=5.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.26D-07 Max=7.56D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=1.32D-07 Max=1.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=4.01D-08 Max=3.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=8.80D-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 0.000213204 0.000000132 -0.000009831 2 6 -0.000229440 0.000069423 0.000011295 3 6 -0.000587026 0.000100721 -0.000005053 4 6 -0.000587007 0.000100721 0.000005055 5 6 -0.000229420 0.000069423 -0.000011296 6 6 0.000213188 0.000000132 0.000009832 7 1 0.000045321 -0.000009668 0.000001985 8 1 -0.000025534 0.000005750 0.000001431 9 1 -0.000025535 0.000005751 -0.000001431 10 1 0.000045314 -0.000009668 -0.000001986 11 6 -0.000887459 0.000128027 -0.000021333 12 1 -0.000084535 0.000012847 -0.000005023 13 1 -0.000083010 0.000008231 -0.000002578 14 6 -0.000887449 0.000128026 0.000021334 15 1 -0.000083020 0.000008234 0.000002578 16 1 -0.000084522 0.000012845 0.000005021 17 16 0.001641799 -0.000091026 0.000000014 18 8 0.001270051 -0.000551317 -0.000000003 19 8 0.000365081 0.000011416 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001641799 RMS 0.000358190 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 = 0.004387267 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 = 6.83970 # 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 -0.800677 2.809890 -0.729101 2 6 0 -0.916688 1.657639 -1.416539 3 6 0 -1.066425 0.355575 -0.744237 4 6 0 -1.066425 0.355575 0.744237 5 6 0 -0.916687 1.657639 1.416539 6 6 0 -0.800677 2.809890 0.729101 7 1 0 -0.697523 3.772106 -1.229168 8 1 0 -0.909977 1.641990 -2.506708 9 1 0 -0.909976 1.641990 2.506708 10 1 0 -0.697523 3.772106 1.229168 11 6 0 -1.189479 -0.767557 1.472506 12 1 0 -1.335573 -1.752811 1.051296 13 1 0 -1.181530 -0.776192 2.553099 14 6 0 -1.189479 -0.767557 -1.472506 15 1 0 -1.181530 -0.776192 -2.553099 16 1 0 -1.335572 -1.752811 -1.051296 17 16 0 1.408348 -1.503734 0.000000 18 8 0 2.433163 -0.544121 0.000000 19 8 0 1.233276 -2.898909 0.000000 --------------------------------------------------------------------- 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 2.874892 2.468706 1.346740 7 H 1.089297 2.134037 3.470437 3.962714 3.393932 8 H 2.129747 1.090302 2.187611 3.499712 3.923284 9 H 3.441860 3.923284 3.499712 2.187611 1.090302 10 H 2.184336 3.393932 3.962714 3.470437 2.134037 11 C 4.218574 3.781874 2.488075 1.344226 2.441132 12 H 4.926882 4.230467 2.782386 2.147561 3.455436 13 H 4.876255 4.663872 3.488061 2.136850 2.699156 14 C 3.674499 2.441132 1.344226 2.488075 3.781874 15 H 4.041286 2.699156 2.136850 3.488061 4.663872 16 H 4.605232 3.455436 2.147561 2.782386 4.230467 17 S 4.900891 4.172129 3.183617 3.183617 4.172128 18 O 4.715792 4.251568 3.689235 3.689235 4.251568 19 O 6.104010 5.233647 4.053909 4.053910 5.233647 6 7 8 9 10 6 C 0.000000 7 H 2.184336 0.000000 8 H 3.441860 2.492918 0.000000 9 H 2.129747 4.305729 5.013416 0.000000 10 H 1.089297 2.458337 4.305729 2.492918 0.000000 11 C 3.674499 5.305620 4.660277 2.636970 4.572721 12 H 4.605232 6.011018 4.936111 3.718068 5.564482 13 H 4.041286 5.935219 5.614533 2.433823 4.761730 14 C 4.218574 4.572721 2.636970 4.660277 5.305620 15 H 4.876255 4.761730 2.433823 5.614533 5.935219 16 H 4.926882 5.564482 3.718068 4.936112 6.011018 17 S 4.900891 5.812060 4.642607 4.642606 5.812060 18 O 4.715792 5.471916 4.715851 4.715851 5.471917 19 O 6.104010 7.052750 5.612208 5.612208 7.052751 11 12 13 14 15 11 C 0.000000 12 H 1.081428 0.000000 13 H 1.080657 1.798034 0.000000 14 C 2.945012 2.713235 4.025622 0.000000 15 H 4.025622 3.737536 5.106197 1.080657 0.000000 16 H 2.713235 2.102592 3.737536 1.081428 1.798034 17 S 3.075538 2.948960 3.708786 3.075538 3.708787 18 O 3.916852 4.095061 4.431498 3.916852 4.431498 19 O 3.546925 3.002957 4.105549 3.546925 4.105549 16 17 18 19 16 H 0.000000 17 S 2.948959 0.000000 18 O 4.095060 1.403959 0.000000 19 O 3.002956 1.406116 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): 1.6329633 0.6209490 0.6170335 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 328.7558125475 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000587 0.000087 0.000000 Rot= 1.000000 0.000000 0.000000 0.000081 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107997868134E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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=6.64D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=8.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.24D-07 Max=7.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=1.29D-07 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.97D-08 Max=3.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.99D-09 Max=8.73D-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 0.000188554 -0.000000509 -0.000009147 2 6 -0.000213859 0.000065379 0.000011037 3 6 -0.000548565 0.000096042 -0.000005059 4 6 -0.000548598 0.000096043 0.000005057 5 6 -0.000213887 0.000065378 -0.000011035 6 6 0.000188581 -0.000000510 0.000009146 7 1 0.000040865 -0.000009281 0.000001880 8 1 -0.000023357 0.000005423 0.000001357 9 1 -0.000023357 0.000005423 -0.000001357 10 1 0.000040875 -0.000009281 -0.000001880 11 6 -0.000831294 0.000125031 -0.000018269 12 1 -0.000080466 0.000012627 -0.000004090 13 1 -0.000077139 0.000008391 -0.000002154 14 6 -0.000831310 0.000125032 0.000018268 15 1 -0.000077123 0.000008387 0.000002155 16 1 -0.000080486 0.000012630 0.000004091 17 16 0.001561175 -0.000089951 -0.000000011 18 8 0.001204960 -0.000532039 0.000000000 19 8 0.000324432 0.000015785 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.001561175 RMS 0.000338259 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 = 0.004444610 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 = 7.08401 # 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 -0.797561 2.810108 -0.729110 2 6 0 -0.920297 1.658564 -1.416550 3 6 0 -1.075678 0.357155 -0.744235 4 6 0 -1.075678 0.357155 0.744235 5 6 0 -0.920297 1.658564 1.416550 6 6 0 -0.797561 2.810108 0.729110 7 1 0 -0.689296 3.771769 -1.229155 8 1 0 -0.914617 1.642975 -2.506721 9 1 0 -0.914617 1.642975 2.506721 10 1 0 -0.689295 3.771769 1.229155 11 6 0 -1.203605 -0.765508 1.472282 12 1 0 -1.351177 -1.750178 1.050276 13 1 0 -1.196974 -0.774511 2.552829 14 6 0 -1.203606 -0.765508 -1.472282 15 1 0 -1.196974 -0.774511 -2.552829 16 1 0 -1.351178 -1.750178 -1.050276 17 16 0 1.418231 -1.504364 0.000000 18 8 0 2.448711 -0.550777 0.000000 19 8 0 1.237256 -2.898779 0.000000 --------------------------------------------------------------------- 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 2.874904 2.468716 1.346734 7 H 1.089292 2.134036 3.470451 3.962720 3.393929 8 H 2.129743 1.090297 2.187609 3.499713 3.923307 9 H 3.441875 3.923307 3.499713 2.187609 1.090297 10 H 2.184334 3.393929 3.962720 3.470451 2.134036 11 C 4.218534 3.781765 2.487909 1.344169 2.441208 12 H 4.926349 4.229706 2.781550 2.147187 3.455334 13 H 4.876490 4.663945 3.487981 2.136912 2.699544 14 C 3.674535 2.441208 1.344169 2.487909 3.781765 15 H 4.041656 2.699544 2.136912 3.487981 4.663945 16 H 4.604981 3.455334 2.147187 2.781550 4.229706 17 S 4.904692 4.180843 3.199801 3.199801 4.180843 18 O 4.729210 4.270599 3.714774 3.714774 4.270599 19 O 6.104382 5.237464 4.062592 4.062592 5.237464 6 7 8 9 10 6 C 0.000000 7 H 2.184334 0.000000 8 H 3.441875 2.492931 0.000000 9 H 2.129743 4.305729 5.013443 0.000000 10 H 1.089292 2.458311 4.305729 2.492931 0.000000 11 C 3.674535 5.305578 4.660126 2.637114 4.572801 12 H 4.604981 6.010473 4.935211 3.718239 5.564349 13 H 4.041656 5.935470 5.614536 2.434357 4.762196 14 C 4.218534 4.572801 2.637114 4.660126 5.305578 15 H 4.876490 4.762196 2.434357 5.614536 5.935470 16 H 4.926349 5.564349 3.718239 4.935211 6.010473 17 S 4.904692 5.812923 4.650976 4.650976 5.812923 18 O 4.729210 5.481086 4.733727 4.733727 5.481086 19 O 6.104382 7.051144 5.616203 5.616203 7.051144 11 12 13 14 15 11 C 0.000000 12 H 1.081407 0.000000 13 H 1.080604 1.798157 0.000000 14 C 2.944565 2.711947 4.025127 0.000000 15 H 4.025127 3.736050 5.105658 1.080604 0.000000 16 H 2.711947 2.100553 3.736050 1.081407 1.798157 17 S 3.096377 2.972058 3.726784 3.096377 3.726784 18 O 3.943747 4.120776 4.456234 3.943747 4.456233 19 O 3.560374 3.020323 4.117636 3.560374 4.117636 16 17 18 19 16 H 0.000000 17 S 2.972058 0.000000 18 O 4.120777 1.404001 0.000000 19 O 3.020323 1.406110 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): 1.6223762 0.6179566 0.6156219 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 328.4542929797 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000591 0.000091 0.000000 Rot= 1.000000 0.000000 0.000000 0.000080 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109508786468E-01 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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.63D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.06D-05 Max=8.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.21D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=1.26D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.92D-08 Max=3.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.92D-09 Max=8.67D-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 0.000166706 -0.000000667 -0.000008477 2 6 -0.000200118 0.000061724 0.000010702 3 6 -0.000514379 0.000091865 -0.000005099 4 6 -0.000514357 0.000091865 0.000005100 5 6 -0.000200111 0.000061729 -0.000010704 6 6 0.000166689 -0.000000667 0.000008478 7 1 0.000036933 -0.000008849 0.000001771 8 1 -0.000021431 0.000005121 0.000001278 9 1 -0.000021431 0.000005122 -0.000001278 10 1 0.000036926 -0.000008850 -0.000001771 11 6 -0.000781627 0.000122307 -0.000015855 12 1 -0.000076780 0.000012493 -0.000003334 13 1 -0.000071989 0.000008490 -0.000001816 14 6 -0.000781617 0.000122307 0.000015858 15 1 -0.000071999 0.000008493 0.000001815 16 1 -0.000076767 0.000012492 0.000003332 17 16 0.001489539 -0.000089815 0.000000001 18 8 0.001146674 -0.000515004 -0.000000001 19 8 0.000289139 0.000019845 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001489539 RMS 0.000320619 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 = 0.004483143 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 = 7.32832 # 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 -0.794647 2.810324 -0.729117 2 6 0 -0.923873 1.659497 -1.416557 3 6 0 -1.084859 0.358761 -0.744233 4 6 0 -1.084859 0.358761 0.744233 5 6 0 -0.923873 1.659497 1.416557 6 6 0 -0.794647 2.810324 0.729117 7 1 0 -0.681417 3.771416 -1.229144 8 1 0 -0.919123 1.643969 -2.506729 9 1 0 -0.919123 1.643969 2.506729 10 1 0 -0.681417 3.771416 1.229144 11 6 0 -1.217663 -0.763395 1.472091 12 1 0 -1.366938 -1.747479 1.049367 13 1 0 -1.212233 -0.772720 2.552592 14 6 0 -1.217663 -0.763395 -1.472091 15 1 0 -1.212233 -0.772720 -2.552592 16 1 0 -1.366938 -1.747479 -1.049367 17 16 0 1.428202 -1.505024 0.000000 18 8 0 2.464381 -0.557578 0.000000 19 8 0 1.241002 -2.898608 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346728 0.000000 3 C 2.468727 1.473042 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 2.438241 2.874916 2.468727 1.346728 7 H 1.089287 2.134037 3.470464 3.962726 3.393924 8 H 2.129738 1.090293 2.187607 3.499712 3.923321 9 H 3.441886 3.923321 3.499712 2.187607 1.090293 10 H 2.184332 3.393924 3.962726 3.470464 2.134037 11 C 4.218498 3.781667 2.487762 1.344116 2.441271 12 H 4.925859 4.229015 2.780793 2.146840 3.455231 13 H 4.876700 4.664009 3.487912 2.136969 2.699890 14 C 3.674564 2.441271 1.344116 2.487762 3.781667 15 H 4.041985 2.699890 2.136969 3.487912 4.664009 16 H 4.604741 3.455231 2.146840 2.780793 4.229015 17 S 4.908656 4.189640 3.216061 3.216061 4.189640 18 O 4.742957 4.289793 3.740410 3.740410 4.289793 19 O 6.104702 5.241149 4.071113 4.071113 5.241149 6 7 8 9 10 6 C 0.000000 7 H 2.184332 0.000000 8 H 3.441886 2.492942 0.000000 9 H 2.129738 4.305727 5.013459 0.000000 10 H 1.089287 2.458287 4.305727 2.492942 0.000000 11 C 3.674564 5.305539 4.659993 2.637235 4.572866 12 H 4.604741 6.009971 4.934397 3.718382 5.564213 13 H 4.041985 5.935695 5.614538 2.434831 4.762611 14 C 4.218498 4.572866 2.637235 4.659993 5.305539 15 H 4.876700 4.762611 2.434831 5.614538 5.935695 16 H 4.925859 5.564213 3.718382 4.934397 6.009971 17 S 4.908656 5.813958 4.659376 4.659376 5.813958 18 O 4.742957 5.490631 4.751695 4.751695 5.490631 19 O 6.104702 7.049519 5.620039 5.620039 7.049519 11 12 13 14 15 11 C 0.000000 12 H 1.081387 0.000000 13 H 1.080556 1.798270 0.000000 14 C 2.944181 2.710802 4.024697 0.000000 15 H 4.024697 3.734728 5.105184 1.080556 0.000000 16 H 2.710802 2.098733 3.734728 1.081387 1.798270 17 S 3.117317 2.995457 3.744849 3.117317 3.744849 18 O 3.970751 4.146811 4.481016 3.970751 4.481016 19 O 3.573685 3.037700 4.129587 3.573684 4.129587 16 17 18 19 16 H 0.000000 17 S 2.995456 0.000000 18 O 4.146810 1.404038 0.000000 19 O 3.037700 1.406101 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): 1.6119592 0.6149632 0.6141784 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 328.1539473487 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000595 0.000095 0.000000 Rot= 1.000000 0.000000 0.000000 0.000078 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110939207968E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=6.62D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.19D-07 Max=7.34D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=1.23D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.87D-08 Max=3.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.86D-09 Max=8.61D-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 0.000147508 -0.000000553 -0.000007870 2 6 -0.000188160 0.000058507 0.000010325 3 6 -0.000484020 0.000088134 -0.000005136 4 6 -0.000484048 0.000088136 0.000005134 5 6 -0.000188177 0.000058506 -0.000010325 6 6 0.000147522 -0.000000553 0.000007869 7 1 0.000033464 -0.000008410 0.000001673 8 1 -0.000019749 0.000004846 0.000001202 9 1 -0.000019750 0.000004845 -0.000001201 10 1 0.000033470 -0.000008410 -0.000001672 11 6 -0.000737583 0.000119811 -0.000013966 12 1 -0.000073356 0.000012411 -0.000002715 13 1 -0.000067477 0.000008553 -0.000001541 14 6 -0.000737596 0.000119811 0.000013965 15 1 -0.000067467 0.000008550 0.000001542 16 1 -0.000073371 0.000012413 0.000002717 17 16 0.001425380 -0.000090068 -0.000000012 18 8 0.001094553 -0.000500152 -0.000000001 19 8 0.000258855 0.000023622 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.001425380 RMS 0.000304988 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 = 0.004513860 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 = 7.57263 # 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 -0.791929 2.810540 -0.729123 2 6 0 -0.927420 1.660439 -1.416561 3 6 0 -1.093967 0.360394 -0.744229 4 6 0 -1.093968 0.360394 0.744229 5 6 0 -0.927420 1.660439 1.416561 6 6 0 -0.791929 2.810540 0.729123 7 1 0 -0.673873 3.771055 -1.229133 8 1 0 -0.923507 1.644971 -2.506733 9 1 0 -0.923508 1.644971 2.506733 10 1 0 -0.673873 3.771055 1.229133 11 6 0 -1.231649 -0.761221 1.471925 12 1 0 -1.382830 -1.744715 1.048554 13 1 0 -1.227314 -0.770826 2.552384 14 6 0 -1.231650 -0.761221 -1.471925 15 1 0 -1.227314 -0.770826 -2.552384 16 1 0 -1.382831 -1.744715 -1.048554 17 16 0 1.438252 -1.505715 0.000000 18 8 0 2.480163 -0.564528 0.000000 19 8 0 1.244533 -2.898396 0.000000 --------------------------------------------------------------------- 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 2.874928 2.527225 1.488457 0.000000 5 C 2.438248 2.833123 2.527225 1.473053 0.000000 6 C 1.458247 2.438248 2.874928 2.468739 1.346723 7 H 1.089282 2.134037 3.470478 3.962732 3.393919 8 H 2.129733 1.090289 2.187606 3.499707 3.923327 9 H 3.441894 3.923327 3.499707 2.187606 1.090289 10 H 2.184329 3.393919 3.962732 3.470478 2.134037 11 C 4.218465 3.781580 2.487632 1.344068 2.441322 12 H 4.925408 4.228388 2.780107 2.146517 3.455126 13 H 4.876888 4.664066 3.487849 2.137023 2.700200 14 C 3.674586 2.441323 1.344068 2.487632 3.781580 15 H 4.042279 2.700200 2.137023 3.487849 4.664066 16 H 4.604514 3.455126 2.146517 2.780107 4.228388 17 S 4.912777 4.198521 3.232394 3.232394 4.198521 18 O 4.757025 4.309147 3.766134 3.766134 4.309147 19 O 6.104977 5.244712 4.079482 4.079482 5.244712 6 7 8 9 10 6 C 0.000000 7 H 2.184329 0.000000 8 H 3.441894 2.492953 0.000000 9 H 2.129733 4.305722 5.013467 0.000000 10 H 1.089282 2.458265 4.305722 2.492953 0.000000 11 C 3.674586 5.305502 4.659875 2.637336 4.572919 12 H 4.604514 6.009508 4.933662 3.718499 5.564076 13 H 4.042279 5.935895 5.614539 2.435253 4.762979 14 C 4.218465 4.572919 2.637336 4.659875 5.305502 15 H 4.876888 4.762980 2.435254 5.614539 5.935895 16 H 4.925408 5.564076 3.718499 4.933662 6.009508 17 S 4.912777 5.815164 4.667809 4.667809 5.815164 18 O 4.757025 5.500544 4.769756 4.769756 5.500544 19 O 6.104977 7.047881 5.623726 5.623726 7.047881 11 12 13 14 15 11 C 0.000000 12 H 1.081369 0.000000 13 H 1.080510 1.798374 0.000000 14 C 2.943851 2.709785 4.024323 0.000000 15 H 4.024323 3.733550 5.104768 1.080510 0.000000 16 H 2.709785 2.097108 3.733550 1.081369 1.798374 17 S 3.138345 3.019121 3.762973 3.138345 3.762973 18 O 3.997850 4.173132 4.505842 3.997850 4.505842 19 O 3.586859 3.055075 4.141406 3.586860 4.141406 16 17 18 19 16 H 0.000000 17 S 3.019122 0.000000 18 O 4.173132 1.404070 0.000000 19 O 3.055076 1.406090 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): 1.6017181 0.6127028 0.6119695 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 327.8548835263 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000598 0.000099 0.000000 Rot= 1.000000 0.000000 0.000000 0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112298373694E-01 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=1.48D-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=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=8.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.16D-07 Max=7.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=1.21D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.81D-08 Max=3.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.80D-09 Max=8.54D-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 0.000130790 -0.000000284 -0.000007296 2 6 -0.000177799 0.000055648 0.000009942 3 6 -0.000457309 0.000084850 -0.000005169 4 6 -0.000457266 0.000084848 0.000005170 5 6 -0.000177777 0.000055650 -0.000009943 6 6 0.000130766 -0.000000283 0.000007297 7 1 0.000030457 -0.000007990 0.000001578 8 1 -0.000018315 0.000004601 0.000001131 9 1 -0.000018312 0.000004602 -0.000001131 10 1 0.000030448 -0.000007989 -0.000001578 11 6 -0.000698371 0.000117477 -0.000012471 12 1 -0.000070235 0.000012375 -0.000002218 13 1 -0.000063486 0.000008573 -0.000001321 14 6 -0.000698350 0.000117476 0.000012473 15 1 -0.000063501 0.000008577 0.000001320 16 1 -0.000070212 0.000012372 0.000002216 17 16 0.001367620 -0.000090417 0.000000015 18 8 0.001047828 -0.000487256 -0.000000001 19 8 0.000233022 0.000027169 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367620 RMS 0.000291095 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 = 0.004549452 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 = 7.81694 # 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 -0.789396 2.810758 -0.729129 2 6 0 -0.930945 1.661390 -1.416562 3 6 0 -1.103009 0.362053 -0.744223 4 6 0 -1.103008 0.362053 0.744223 5 6 0 -0.930944 1.661390 1.416562 6 6 0 -0.789396 2.810758 0.729129 7 1 0 -0.666645 3.770686 -1.229122 8 1 0 -0.927785 1.645981 -2.506734 9 1 0 -0.927784 1.645981 2.506734 10 1 0 -0.666645 3.770686 1.229122 11 6 0 -1.245561 -0.758989 1.471783 12 1 0 -1.398833 -1.741888 1.047827 13 1 0 -1.242224 -0.768838 2.552200 14 6 0 -1.245561 -0.758989 -1.471783 15 1 0 -1.242225 -0.768838 -2.552200 16 1 0 -1.398832 -1.741888 -1.047827 17 16 0 1.448373 -1.506435 0.000000 18 8 0 2.496049 -0.571625 0.000000 19 8 0 1.247867 -2.898143 0.000000 --------------------------------------------------------------------- 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 2.438252 2.874939 2.468752 1.346718 7 H 1.089277 2.134039 3.470492 3.962737 3.393911 8 H 2.129727 1.090285 2.187605 3.499699 3.923328 9 H 3.441898 3.923328 3.499699 2.187605 1.090285 10 H 2.184326 3.393911 3.962737 3.470492 2.134039 11 C 4.218435 3.781501 2.487517 1.344024 2.441365 12 H 4.924994 4.227816 2.779483 2.146219 3.455023 13 H 4.877057 4.664116 3.487794 2.137072 2.700477 14 C 3.674604 2.441365 1.344024 2.487517 3.781501 15 H 4.042543 2.700477 2.137072 3.487794 4.664116 16 H 4.604299 3.455023 2.146219 2.779483 4.227816 17 S 4.917051 4.207483 3.248794 3.248794 4.207482 18 O 4.771403 4.328659 3.791944 3.791944 4.328658 19 O 6.105212 5.248162 4.087709 4.087709 5.248162 6 7 8 9 10 6 C 0.000000 7 H 2.184326 0.000000 8 H 3.441898 2.492962 0.000000 9 H 2.129727 4.305716 5.013468 0.000000 10 H 1.089277 2.458245 4.305716 2.492962 0.000000 11 C 3.674604 5.305468 4.659770 2.637420 4.572962 12 H 4.604299 6.009082 4.932995 3.718595 5.563941 13 H 4.042543 5.936074 5.614538 2.435630 4.763309 14 C 4.218435 4.572962 2.637420 4.659770 5.305468 15 H 4.877057 4.763309 2.435630 5.614538 5.936074 16 H 4.924994 5.563941 3.718595 4.932995 6.009082 17 S 4.917051 5.816532 4.676277 4.676276 5.816532 18 O 4.771403 5.510811 4.787915 4.787914 5.510811 19 O 6.105212 7.046231 5.627276 5.627276 7.046231 11 12 13 14 15 11 C 0.000000 12 H 1.081352 0.000000 13 H 1.080467 1.798469 0.000000 14 C 2.943566 2.708877 4.023996 0.000000 15 H 4.023996 3.732498 5.104400 1.080467 0.000000 16 H 2.708877 2.095653 3.732498 1.081352 1.798469 17 S 3.159446 3.043018 3.781148 3.159446 3.781149 18 O 4.025034 4.199710 4.530707 4.025034 4.530707 19 O 3.599904 3.072440 4.153097 3.599904 4.153097 16 17 18 19 16 H 0.000000 17 S 3.043017 0.000000 18 O 4.199709 1.404100 0.000000 19 O 3.072439 1.406077 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): 1.5916575 0.6111952 0.6089763 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 327.5572108172 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000601 0.000102 0.000000 Rot= 1.000000 0.000000 0.000000 0.000076 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113594273645E-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=6.60D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.98D-05 Max=8.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=5.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.13D-07 Max=7.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.74D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.73D-09 Max=8.47D-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 0.000116245 0.000000023 -0.000006811 2 6 -0.000168827 0.000053162 0.000009570 3 6 -0.000433606 0.000081914 -0.000005192 4 6 -0.000433648 0.000081916 0.000005192 5 6 -0.000168849 0.000053158 -0.000009569 6 6 0.000116270 0.000000023 0.000006809 7 1 0.000027826 -0.000007599 0.000001497 8 1 -0.000017087 0.000004383 0.000001067 9 1 -0.000017092 0.000004382 -0.000001067 10 1 0.000027834 -0.000007599 -0.000001496 11 6 -0.000663301 0.000115287 -0.000011302 12 1 -0.000067300 0.000012356 -0.000001812 13 1 -0.000059969 0.000008569 -0.000001142 14 6 -0.000663322 0.000115288 0.000011299 15 1 -0.000059951 0.000008565 0.000001142 16 1 -0.000067323 0.000012358 0.000001814 17 16 0.001315267 -0.000090645 -0.000000013 18 8 0.001005764 -0.000476057 -0.000000001 19 8 0.000211068 0.000030516 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315267 RMS 0.000278692 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 = 0.004598150 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 = 8.06125 # 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 -0.787035 2.810979 -0.729134 2 6 0 -0.934452 1.662350 -1.416561 3 6 0 -1.111987 0.363740 -0.744217 4 6 0 -1.111987 0.363740 0.744217 5 6 0 -0.934452 1.662350 1.416561 6 6 0 -0.787035 2.810979 0.729134 7 1 0 -0.659709 3.770313 -1.229113 8 1 0 -0.931971 1.646999 -2.506731 9 1 0 -0.931971 1.646999 2.506731 10 1 0 -0.659709 3.770313 1.229113 11 6 0 -1.259397 -0.756701 1.471659 12 1 0 -1.414919 -1.739000 1.047173 13 1 0 -1.256970 -0.766765 2.552036 14 6 0 -1.259397 -0.756701 -1.471659 15 1 0 -1.256970 -0.766765 -2.552036 16 1 0 -1.414920 -1.739000 -1.047173 17 16 0 1.458555 -1.507182 0.000000 18 8 0 2.512030 -0.578870 0.000000 19 8 0 1.251025 -2.897846 0.000000 --------------------------------------------------------------------- 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 2.438255 2.833122 2.527226 1.473076 0.000000 6 C 1.458267 2.438255 2.874950 2.468765 1.346714 7 H 1.089271 2.134040 3.470507 3.962742 3.393904 8 H 2.129721 1.090281 2.187605 3.499689 3.923323 9 H 3.441900 3.923323 3.499689 2.187605 1.090281 10 H 2.184322 3.393904 3.962742 3.470507 2.134040 11 C 4.218407 3.781430 2.487414 1.343983 2.441400 12 H 4.924614 4.227295 2.778914 2.145942 3.454921 13 H 4.877209 4.664159 3.487743 2.137117 2.700726 14 C 3.674618 2.441400 1.343983 2.487414 3.781430 15 H 4.042780 2.700726 2.137117 3.487743 4.664159 16 H 4.604096 3.454921 2.145942 2.778914 4.227295 17 S 4.921465 4.216522 3.265255 3.265255 4.216522 18 O 4.786078 4.348327 3.817836 3.817836 4.348327 19 O 6.105409 5.251509 4.095806 4.095806 5.251509 6 7 8 9 10 6 C 0.000000 7 H 2.184322 0.000000 8 H 3.441900 2.492970 0.000000 9 H 2.129721 4.305708 5.013463 0.000000 10 H 1.089271 2.458226 4.305708 2.492970 0.000000 11 C 3.674618 5.305436 4.659675 2.637491 4.572998 12 H 4.604096 6.008690 4.932389 3.718674 5.563810 13 H 4.042780 5.936235 5.614535 2.435966 4.763604 14 C 4.218407 4.572998 2.637491 4.659675 5.305436 15 H 4.877209 4.763604 2.435966 5.614536 5.936235 16 H 4.924614 5.563810 3.718674 4.932389 6.008690 17 S 4.921465 5.818050 4.684780 4.684781 5.818050 18 O 4.786078 5.521416 4.806176 4.806177 5.521416 19 O 6.105409 7.044570 5.630700 5.630701 7.044570 11 12 13 14 15 11 C 0.000000 12 H 1.081336 0.000000 13 H 1.080427 1.798556 0.000000 14 C 2.943318 2.708065 4.023709 0.000000 15 H 4.023709 3.731555 5.104073 1.080427 0.000000 16 H 2.708065 2.094346 3.731555 1.081336 1.798556 17 S 3.180607 3.067110 3.799366 3.180607 3.799366 18 O 4.052291 4.226512 4.555607 4.052291 4.555607 19 O 3.612824 3.089782 4.164665 3.612824 4.164665 16 17 18 19 16 H 0.000000 17 S 3.067111 0.000000 18 O 4.226513 1.404127 0.000000 19 O 3.089783 1.406065 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): 1.5817804 0.6096560 0.6059846 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 327.2610352400 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000603 0.000105 0.000000 Rot= 1.000000 0.000000 0.000000 0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114833708812E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=6.59D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.95D-05 Max=8.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.10D-07 Max=7.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 50 RMS=1.17D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.65D-08 Max=3.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=8.39D-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 0.000103705 0.000000310 -0.000006369 2 6 -0.000161129 0.000050951 0.000009217 3 6 -0.000412660 0.000079322 -0.000005191 4 6 -0.000412622 0.000079318 0.000005191 5 6 -0.000161107 0.000050957 -0.000009218 6 6 0.000103678 0.000000310 0.000006371 7 1 0.000025554 -0.000007248 0.000001419 8 1 -0.000016049 0.000004191 0.000001013 9 1 -0.000016045 0.000004191 -0.000001013 10 1 0.000025547 -0.000007248 -0.000001419 11 6 -0.000631793 0.000113181 -0.000010373 12 1 -0.000064611 0.000012354 -0.000001484 13 1 -0.000056800 0.000008533 -0.000000998 14 6 -0.000631773 0.000113181 0.000010375 15 1 -0.000056818 0.000008538 0.000000998 16 1 -0.000064584 0.000012351 0.000001481 17 16 0.001267494 -0.000090639 0.000000015 18 8 0.000967624 -0.000466252 -0.000000002 19 8 0.000192388 0.000033697 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267494 RMS 0.000267542 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 = 0.004662616 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 = 8.30556 # 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 -0.784833 2.811204 -0.729138 2 6 0 -0.937950 1.663320 -1.416558 3 6 0 -1.120909 0.365453 -0.744210 4 6 0 -1.120909 0.365453 0.744210 5 6 0 -0.937950 1.663320 1.416558 6 6 0 -0.784833 2.811204 0.729138 7 1 0 -0.653041 3.769935 -1.229104 8 1 0 -0.936084 1.648024 -2.506726 9 1 0 -0.936083 1.648024 2.506726 10 1 0 -0.653041 3.769935 1.229104 11 6 0 -1.273154 -0.754363 1.471551 12 1 0 -1.431071 -1.736055 1.046584 13 1 0 -1.271556 -0.764613 2.551890 14 6 0 -1.273154 -0.754363 -1.471551 15 1 0 -1.271557 -0.764613 -2.551890 16 1 0 -1.431070 -1.736055 -1.046584 17 16 0 1.468790 -1.507953 0.000000 18 8 0 2.528098 -0.586262 0.000000 19 8 0 1.254024 -2.897506 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346710 0.000000 3 C 2.468780 1.473087 0.000000 4 C 2.874961 2.527222 1.488420 0.000000 5 C 2.438255 2.833115 2.527222 1.473087 0.000000 6 C 1.458275 2.438255 2.874961 2.468780 1.346710 7 H 1.089266 2.134042 3.470522 3.962747 3.393895 8 H 2.129715 1.090278 2.187605 3.499677 3.923314 9 H 3.441901 3.923314 3.499677 2.187605 1.090278 10 H 2.184318 3.393895 3.962747 3.470522 2.134042 11 C 4.218383 3.781365 2.487320 1.343946 2.441430 12 H 4.924263 4.226817 2.778395 2.145685 3.454823 13 H 4.877347 4.664197 3.487696 2.137160 2.700951 14 C 3.674629 2.441430 1.343946 2.487320 3.781365 15 H 4.042993 2.700951 2.137160 3.487696 4.664197 16 H 4.603907 3.454823 2.145685 2.778395 4.226817 17 S 4.926010 4.225637 3.281773 3.281773 4.225637 18 O 4.801034 4.368151 3.843808 3.843808 4.368151 19 O 6.105567 5.254762 4.103785 4.103785 5.254762 6 7 8 9 10 6 C 0.000000 7 H 2.184318 0.000000 8 H 3.441901 2.492977 0.000000 9 H 2.129715 4.305699 5.013453 0.000000 10 H 1.089266 2.458208 4.305699 2.492977 0.000000 11 C 3.674629 5.305407 4.659589 2.637550 4.573029 12 H 4.603907 6.008328 4.931837 3.718739 5.563683 13 H 4.042993 5.936380 5.614532 2.436268 4.763869 14 C 4.218383 4.573029 2.637550 4.659589 5.305407 15 H 4.877347 4.763869 2.436268 5.614532 5.936380 16 H 4.924264 5.563683 3.718739 4.931837 6.008328 17 S 4.926010 5.819705 4.693324 4.693323 5.819704 18 O 4.801034 5.532340 4.824549 4.824548 5.532340 19 O 6.105567 7.042894 5.634013 5.634013 7.042895 11 12 13 14 15 11 C 0.000000 12 H 1.081320 0.000000 13 H 1.080389 1.798636 0.000000 14 C 2.943102 2.707334 4.023455 0.000000 15 H 4.023455 3.730705 5.103781 1.080389 0.000000 16 H 2.707334 2.093167 3.730705 1.081320 1.798636 17 S 3.201815 3.091368 3.817616 3.201815 3.817617 18 O 4.079612 4.253513 4.580538 4.079612 4.580538 19 O 3.625625 3.107095 4.176115 3.625625 4.176115 16 17 18 19 16 H 0.000000 17 S 3.091368 0.000000 18 O 4.253512 1.404154 0.000000 19 O 3.107094 1.406052 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): 1.5720889 0.6080861 0.6029956 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 326.9664579129 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000605 0.000109 0.000000 Rot= 1.000000 0.000000 0.000000 0.000074 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116022377047E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-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=6.58D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=8.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 50 RMS=1.15D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.53D-08 Max=3.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.58D-09 Max=8.29D-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 0.000092779 0.000000530 -0.000006011 2 6 -0.000154388 0.000049014 0.000008893 3 6 -0.000393876 0.000076974 -0.000005183 4 6 -0.000393911 0.000076978 0.000005182 5 6 -0.000154409 0.000049008 -0.000008892 6 6 0.000092804 0.000000531 0.000006009 7 1 0.000023560 -0.000006937 0.000001356 8 1 -0.000015160 0.000004020 0.000000965 9 1 -0.000015164 0.000004020 -0.000000964 10 1 0.000023565 -0.000006936 -0.000001356 11 6 -0.000603204 0.000111144 -0.000009640 12 1 -0.000062043 0.000012347 -0.000001217 13 1 -0.000053983 0.000008480 -0.000000883 14 6 -0.000603221 0.000111144 0.000009637 15 1 -0.000053966 0.000008475 0.000000883 16 1 -0.000062069 0.000012350 0.000001220 17 16 0.001223563 -0.000090338 -0.000000015 18 8 0.000932720 -0.000457559 0.000000001 19 8 0.000176404 0.000036754 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223563 RMS 0.000257434 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 = 0.004748923 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 = 8.54987 # 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 -0.782777 2.811431 -0.729141 2 6 0 -0.941444 1.664300 -1.416553 3 6 0 -1.129779 0.367191 -0.744202 4 6 0 -1.129779 0.367191 0.744202 5 6 0 -0.941444 1.664300 1.416553 6 6 0 -0.782777 2.811431 0.729141 7 1 0 -0.646617 3.769551 -1.229096 8 1 0 -0.940138 1.649057 -2.506720 9 1 0 -0.940139 1.649058 2.506720 10 1 0 -0.646617 3.769551 1.229096 11 6 0 -1.286832 -0.751977 1.471455 12 1 0 -1.447263 -1.733055 1.046049 13 1 0 -1.285991 -0.762391 2.551759 14 6 0 -1.286833 -0.751977 -1.471455 15 1 0 -1.285990 -0.762392 -2.551759 16 1 0 -1.447264 -1.733055 -1.046049 17 16 0 1.479070 -1.508746 0.000000 18 8 0 2.544245 -0.593801 0.000000 19 8 0 1.256881 -2.897120 0.000000 --------------------------------------------------------------------- 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 2.438255 2.833105 2.527216 1.473098 0.000000 6 C 1.458282 2.438255 2.874971 2.468794 1.346707 7 H 1.089261 2.134044 3.470536 3.962752 3.393886 8 H 2.129709 1.090275 2.187605 3.499663 3.923302 9 H 3.441899 3.923302 3.499663 2.187605 1.090275 10 H 2.184314 3.393886 3.962752 3.470536 2.134044 11 C 4.218361 3.781306 2.487235 1.343912 2.441454 12 H 4.923941 4.226379 2.777918 2.145446 3.454728 13 H 4.877472 4.664229 3.487652 2.137199 2.701155 14 C 3.674639 2.441454 1.343912 2.487235 3.781306 15 H 4.043187 2.701155 2.137199 3.487652 4.664229 16 H 4.603729 3.454728 2.145446 2.777918 4.226379 17 S 4.930672 4.234823 3.298344 3.298344 4.234823 18 O 4.816256 4.388128 3.869857 3.869858 4.388128 19 O 6.105686 5.257928 4.111656 4.111656 5.257928 6 7 8 9 10 6 C 0.000000 7 H 2.184314 0.000000 8 H 3.441899 2.492984 0.000000 9 H 2.129709 4.305690 5.013439 0.000000 10 H 1.089261 2.458191 4.305690 2.492984 0.000000 11 C 3.674639 5.305381 4.659510 2.637600 4.573054 12 H 4.603729 6.007994 4.931331 3.718793 5.563561 13 H 4.043187 5.936511 5.614526 2.436540 4.764109 14 C 4.218361 4.573054 2.637600 4.659510 5.305381 15 H 4.877472 4.764109 2.436540 5.614526 5.936511 16 H 4.923941 5.563561 3.718793 4.931331 6.007994 17 S 4.930672 5.821481 4.701907 4.701908 5.821481 18 O 4.816256 5.543566 4.843034 4.843035 5.543566 19 O 6.105686 7.041200 5.637222 5.637222 7.041199 11 12 13 14 15 11 C 0.000000 12 H 1.081306 0.000000 13 H 1.080354 1.798710 0.000000 14 C 2.942910 2.706673 4.023227 0.000000 15 H 4.023227 3.729935 5.103517 1.080354 0.000000 16 H 2.706673 2.092098 3.729935 1.081306 1.798710 17 S 3.223057 3.115760 3.835893 3.223057 3.835893 18 O 4.106988 4.280684 4.605497 4.106989 4.605496 19 O 3.638310 3.124366 4.187450 3.638310 4.187450 16 17 18 19 16 H 0.000000 17 S 3.115761 0.000000 18 O 4.280685 1.404180 0.000000 19 O 3.124367 1.406041 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): 1.5625836 0.6064863 0.6000105 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 326.6735776488 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000607 0.000111 0.000000 Rot= 1.000000 0.000000 0.000000 0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117164953804E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=6.57D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.04D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.38D-08 Max=3.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.48D-09 Max=8.16D-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 0.000083318 0.000000679 -0.000005684 2 6 -0.000148510 0.000047253 0.000008599 3 6 -0.000377014 0.000074857 -0.000005154 4 6 -0.000376977 0.000074853 0.000005154 5 6 -0.000148490 0.000047259 -0.000008599 6 6 0.000083294 0.000000679 0.000005686 7 1 0.000021822 -0.000006667 0.000001296 8 1 -0.000014404 0.000003866 0.000000924 9 1 -0.000014400 0.000003866 -0.000000924 10 1 0.000021816 -0.000006667 -0.000001296 11 6 -0.000577079 0.000109127 -0.000009052 12 1 -0.000059673 0.000012337 -0.000001005 13 1 -0.000051391 0.000008398 -0.000000790 14 6 -0.000577060 0.000109127 0.000009055 15 1 -0.000051408 0.000008402 0.000000790 16 1 -0.000059648 0.000012335 0.000001001 17 16 0.001182761 -0.000089701 0.000000019 18 8 0.000900445 -0.000449712 -0.000000004 19 8 0.000162599 0.000039710 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182761 RMS 0.000248170 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 = 0.004853990 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 = 8.79418 # 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 -0.780855 2.811659 -0.729144 2 6 0 -0.944939 1.665288 -1.416546 3 6 0 -1.138605 0.368954 -0.744193 4 6 0 -1.138604 0.368954 0.744193 5 6 0 -0.944939 1.665288 1.416546 6 6 0 -0.780855 2.811659 0.729144 7 1 0 -0.640415 3.769161 -1.229088 8 1 0 -0.944149 1.650098 -2.506711 9 1 0 -0.944148 1.650098 2.506711 10 1 0 -0.640415 3.769161 1.229088 11 6 0 -1.300431 -0.749546 1.471369 12 1 0 -1.463482 -1.730003 1.045561 13 1 0 -1.300278 -0.760107 2.551639 14 6 0 -1.300431 -0.749546 -1.471369 15 1 0 -1.300278 -0.760107 -2.551639 16 1 0 -1.463480 -1.730003 -1.045561 17 16 0 1.489388 -1.509558 0.000000 18 8 0 2.560465 -0.601486 0.000000 19 8 0 1.259610 -2.896686 0.000000 --------------------------------------------------------------------- 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 2.438253 2.833092 2.527209 1.473108 0.000000 6 C 1.458288 2.438253 2.874981 2.468809 1.346704 7 H 1.089256 2.134047 3.470551 3.962757 3.393876 8 H 2.129703 1.090271 2.187605 3.499647 3.923287 9 H 3.441896 3.923287 3.499647 2.187605 1.090271 10 H 2.184309 3.393876 3.962757 3.470551 2.134047 11 C 4.218340 3.781250 2.487156 1.343880 2.441476 12 H 4.923642 4.225974 2.777478 2.145224 3.454637 13 H 4.877586 4.664257 3.487610 2.137235 2.701341 14 C 3.674648 2.441476 1.343880 2.487156 3.781250 15 H 4.043365 2.701341 2.137235 3.487610 4.664257 16 H 4.603563 3.454637 2.145224 2.777478 4.225974 17 S 4.935440 4.244078 3.314962 3.314962 4.244078 18 O 4.831732 4.408257 3.895984 3.895984 4.408257 19 O 6.105764 5.261012 4.119425 4.119425 5.261012 6 7 8 9 10 6 C 0.000000 7 H 2.184309 0.000000 8 H 3.441896 2.492991 0.000000 9 H 2.129703 4.305680 5.013423 0.000000 10 H 1.089256 2.458176 4.305680 2.492991 0.000000 11 C 3.674648 5.305356 4.659437 2.637644 4.573077 12 H 4.603563 6.007684 4.930865 3.718838 5.563446 13 H 4.043365 5.936630 5.614519 2.436788 4.764329 14 C 4.218340 4.573077 2.637644 4.659437 5.305356 15 H 4.877586 4.764329 2.436788 5.614519 5.936630 16 H 4.923642 5.563446 3.718838 4.930865 6.007684 17 S 4.935440 5.823366 4.710534 4.710534 5.823366 18 O 4.831732 5.555074 4.861641 4.861641 5.555074 19 O 6.105764 7.039479 5.640337 5.640337 7.039480 11 12 13 14 15 11 C 0.000000 12 H 1.081293 0.000000 13 H 1.080321 1.798779 0.000000 14 C 2.942738 2.706071 4.023021 0.000000 15 H 4.023021 3.729233 5.103277 1.080321 0.000000 16 H 2.706071 2.091122 3.729233 1.081293 1.798779 17 S 3.244324 3.140260 3.854189 3.244324 3.854190 18 O 4.134413 4.308004 4.630481 4.134413 4.630481 19 O 3.650884 3.141588 4.198673 3.650883 4.198673 16 17 18 19 16 H 0.000000 17 S 3.140259 0.000000 18 O 4.308003 1.404208 0.000000 19 O 3.141587 1.406031 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): 1.5532647 0.6048578 0.5970304 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 326.3824859931 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000608 0.000114 0.000000 Rot= 1.000000 0.000000 0.000000 0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118265210392E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-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=6.56D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.88D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=1.13D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.16D-08 Max=3.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.35D-09 Max=7.98D-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 0.000074982 0.000000731 -0.000005426 2 6 -0.000143240 0.000045676 0.000008329 3 6 -0.000361542 0.000072871 -0.000005128 4 6 -0.000361581 0.000072874 0.000005127 5 6 -0.000143261 0.000045670 -0.000008328 6 6 0.000075007 0.000000731 0.000005425 7 1 0.000020272 -0.000006433 0.000001246 8 1 -0.000013744 0.000003730 0.000000889 9 1 -0.000013748 0.000003730 -0.000000889 10 1 0.000020278 -0.000006434 -0.000001246 11 6 -0.000552892 0.000107115 -0.000008589 12 1 -0.000057362 0.000012306 -0.000000825 13 1 -0.000049055 0.000008306 -0.000000716 14 6 -0.000552913 0.000107115 0.000008587 15 1 -0.000049038 0.000008301 0.000000717 16 1 -0.000057386 0.000012308 0.000000829 17 16 0.001144456 -0.000088705 -0.000000019 18 8 0.000870248 -0.000442487 0.000000003 19 8 0.000150519 0.000042593 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.001144456 RMS 0.000239579 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 = 0.004980785 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 = 9.03849 # 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 -0.779056 2.811887 -0.729147 2 6 0 -0.948440 1.666285 -1.416539 3 6 0 -1.147388 0.370740 -0.744184 4 6 0 -1.147388 0.370740 0.744184 5 6 0 -0.948441 1.666285 1.416539 6 6 0 -0.779056 2.811887 0.729147 7 1 0 -0.634416 3.768763 -1.229080 8 1 0 -0.948126 1.651146 -2.506702 9 1 0 -0.948127 1.651147 2.506702 10 1 0 -0.634416 3.768763 1.229080 11 6 0 -1.313949 -0.747074 1.471291 12 1 0 -1.479704 -1.726903 1.045112 13 1 0 -1.314426 -0.757766 2.551528 14 6 0 -1.313950 -0.747074 -1.471291 15 1 0 -1.314425 -0.757766 -2.551528 16 1 0 -1.479705 -1.726903 -1.045112 17 16 0 1.499740 -1.510384 0.000000 18 8 0 2.576753 -0.609316 0.000000 19 8 0 1.262222 -2.896200 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346702 0.000000 3 C 2.468825 1.473118 0.000000 4 C 2.874991 2.527200 1.488368 0.000000 5 C 2.438250 2.833078 2.527200 1.473118 0.000000 6 C 1.458293 2.438250 2.874991 2.468825 1.346702 7 H 1.089250 2.134050 3.470566 3.962761 3.393867 8 H 2.129697 1.090268 2.187605 3.499629 3.923270 9 H 3.441892 3.923270 3.499629 2.187605 1.090268 10 H 2.184304 3.393867 3.962761 3.470566 2.134050 11 C 4.218322 3.781198 2.487082 1.343851 2.441494 12 H 4.923365 4.225599 2.777071 2.145017 3.454551 13 H 4.877691 4.664281 3.487570 2.137269 2.701512 14 C 3.674656 2.441494 1.343851 2.487082 3.781198 15 H 4.043528 2.701512 2.137269 3.487570 4.664281 16 H 4.603408 3.454551 2.145017 2.777071 4.225599 17 S 4.940303 4.253397 3.331625 3.331625 4.253398 18 O 4.847447 4.428536 3.922187 3.922187 4.428537 19 O 6.105795 5.264017 4.127097 4.127097 5.264017 6 7 8 9 10 6 C 0.000000 7 H 2.184304 0.000000 8 H 3.441892 2.492997 0.000000 9 H 2.129697 4.305669 5.013404 0.000000 10 H 1.089250 2.458161 4.305669 2.492997 0.000000 11 C 3.674656 5.305333 4.659369 2.637682 4.573097 12 H 4.603408 6.007397 4.930434 3.718876 5.563336 13 H 4.043528 5.936740 5.614510 2.437015 4.764530 14 C 4.218322 4.573097 2.637682 4.659369 5.305333 15 H 4.877691 4.764530 2.437015 5.614510 5.936740 16 H 4.923365 5.563336 3.718876 4.930434 6.007397 17 S 4.940303 5.825346 4.719203 4.719204 5.825346 18 O 4.847447 5.566851 4.880371 4.880372 5.566851 19 O 6.105795 7.037728 5.643364 5.643364 7.037728 11 12 13 14 15 11 C 0.000000 12 H 1.081281 0.000000 13 H 1.080290 1.798842 0.000000 14 C 2.942582 2.705517 4.022833 0.000000 15 H 4.022833 3.728588 5.103056 1.080290 0.000000 16 H 2.705517 2.090224 3.728588 1.081281 1.798842 17 S 3.265606 3.164842 3.872500 3.265606 3.872500 18 O 4.161879 4.335447 4.655492 4.161879 4.655492 19 O 3.663345 3.158745 4.209787 3.663345 4.209787 16 17 18 19 16 H 0.000000 17 S 3.164843 0.000000 18 O 4.335448 1.404237 0.000000 19 O 3.158746 1.406024 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): 1.5441317 0.6032015 0.5940566 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 326.0932682797 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000609 0.000116 0.000000 Rot= 1.000000 0.000000 0.000000 0.000070 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119326115404E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=6.55D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.97D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=1.12D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.08D-08 Max=3.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.14D-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 0.000067661 0.000000707 -0.000005184 2 6 -0.000138520 0.000044201 0.000008083 3 6 -0.000347315 0.000071011 -0.000005073 4 6 -0.000347276 0.000071008 0.000005074 5 6 -0.000138499 0.000044206 -0.000008083 6 6 0.000067635 0.000000707 0.000005186 7 1 0.000018902 -0.000006232 0.000001202 8 1 -0.000013170 0.000003603 0.000000858 9 1 -0.000013166 0.000003603 -0.000000859 10 1 0.000018896 -0.000006232 -0.000001202 11 6 -0.000530281 0.000105061 -0.000008199 12 1 -0.000055196 0.000012258 -0.000000687 13 1 -0.000046857 0.000008190 -0.000000657 14 6 -0.000530260 0.000105060 0.000008202 15 1 -0.000046874 0.000008195 0.000000657 16 1 -0.000055172 0.000012256 0.000000683 17 16 0.001108120 -0.000087371 0.000000010 18 8 0.000841611 -0.000435698 0.000000001 19 8 0.000139763 0.000045466 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.001108120 RMS 0.000231508 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 = 0.005130202 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 = 9.28280 # 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 -0.777370 2.812115 -0.729149 2 6 0 -0.951952 1.667289 -1.416531 3 6 0 -1.156135 0.372549 -0.744174 4 6 0 -1.156135 0.372549 0.744174 5 6 0 -0.951952 1.667289 1.416531 6 6 0 -0.777370 2.812115 0.729149 7 1 0 -0.628602 3.768357 -1.229073 8 1 0 -0.952085 1.652202 -2.506692 9 1 0 -0.952084 1.652202 2.506692 10 1 0 -0.628602 3.768357 1.229073 11 6 0 -1.327387 -0.744564 1.471218 12 1 0 -1.495918 -1.723757 1.044697 13 1 0 -1.328438 -0.755374 2.551425 14 6 0 -1.327386 -0.744564 -1.471218 15 1 0 -1.328438 -0.755374 -2.551425 16 1 0 -1.495917 -1.723758 -1.044697 17 16 0 1.510119 -1.511221 0.000000 18 8 0 2.593105 -0.617292 0.000000 19 8 0 1.264723 -2.895660 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.468840 1.473128 0.000000 4 C 2.875000 2.527189 1.488347 0.000000 5 C 2.438247 2.833062 2.527189 1.473128 0.000000 6 C 1.458297 2.438247 2.875000 2.468840 1.346700 7 H 1.089245 2.134053 3.470580 3.962765 3.393857 8 H 2.129691 1.090265 2.187605 3.499610 3.923252 9 H 3.441887 3.923252 3.499610 2.187605 1.090265 10 H 2.184299 3.393857 3.962765 3.470580 2.134053 11 C 4.218305 3.781148 2.487013 1.343824 2.441511 12 H 4.923107 4.225250 2.776691 2.144824 3.454469 13 H 4.877788 4.664301 3.487530 2.137301 2.701670 14 C 3.674664 2.441511 1.343824 2.487013 3.781148 15 H 4.043679 2.701670 2.137301 3.487530 4.664301 16 H 4.603262 3.454469 2.144824 2.776691 4.225250 17 S 4.945251 4.262779 3.348328 3.348327 4.262778 18 O 4.863393 4.448966 3.948465 3.948465 4.448966 19 O 6.105776 5.266945 4.134675 4.134675 5.266945 6 7 8 9 10 6 C 0.000000 7 H 2.184299 0.000000 8 H 3.441887 2.493003 0.000000 9 H 2.129691 4.305658 5.013384 0.000000 10 H 1.089245 2.458146 4.305658 2.493003 0.000000 11 C 3.674664 5.305312 4.659303 2.637716 4.573116 12 H 4.603262 6.007128 4.930032 3.718909 5.563232 13 H 4.043679 5.936840 5.614500 2.437224 4.764716 14 C 4.218305 4.573116 2.637716 4.659303 5.305312 15 H 4.877788 4.764716 2.437224 5.614500 5.936840 16 H 4.923107 5.563232 3.718909 4.930032 6.007128 17 S 4.945251 5.827409 4.727917 4.727916 5.827409 18 O 4.863393 5.578883 4.899232 4.899232 5.578883 19 O 6.105776 7.035937 5.646307 5.646307 7.035938 11 12 13 14 15 11 C 0.000000 12 H 1.081269 0.000000 13 H 1.080261 1.798901 0.000000 14 C 2.942437 2.705005 4.022658 0.000000 15 H 4.022658 3.727990 5.102850 1.080261 0.000000 16 H 2.705005 2.089394 3.727990 1.081269 1.798901 17 S 3.286896 3.189487 3.890820 3.286896 3.890820 18 O 4.189384 4.363000 4.680527 4.189383 4.680527 19 O 3.675695 3.175829 4.220791 3.675694 4.220791 16 17 18 19 16 H 0.000000 17 S 3.189486 0.000000 18 O 4.362999 1.404267 0.000000 19 O 3.175828 1.406019 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): 1.5351840 0.6015187 0.5910902 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 325.8060064865 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000609 0.000118 0.000000 Rot= 1.000000 0.000000 0.000000 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120349941857E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.11D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.03D-08 Max=3.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.74D-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 0.000061072 0.000000607 -0.000004996 2 6 -0.000134138 0.000042833 0.000007861 3 6 -0.000333884 0.000069207 -0.000005022 4 6 -0.000333922 0.000069210 0.000005021 5 6 -0.000134158 0.000042827 -0.000007860 6 6 0.000061096 0.000000607 0.000004995 7 1 0.000017649 -0.000006056 0.000001162 8 1 -0.000012654 0.000003485 0.000000832 9 1 -0.000012658 0.000003484 -0.000000832 10 1 0.000017654 -0.000006057 -0.000001162 11 6 -0.000508822 0.000102950 -0.000007886 12 1 -0.000053049 0.000012180 -0.000000564 13 1 -0.000044829 0.000008066 -0.000000609 14 6 -0.000508843 0.000102951 0.000007883 15 1 -0.000044812 0.000008060 0.000000610 16 1 -0.000053073 0.000012182 0.000000568 17 16 0.001073240 -0.000085696 -0.000000016 18 8 0.000814135 -0.000429173 0.000000001 19 8 0.000129996 0.000048336 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.001073240 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 = 0.005302750 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 = 9.52711 # 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 -0.775791 2.812341 -0.729150 2 6 0 -0.955477 1.668300 -1.416522 3 6 0 -1.164846 0.374380 -0.744163 4 6 0 -1.164846 0.374380 0.744163 5 6 0 -0.955478 1.668300 1.416522 6 6 0 -0.775791 2.812341 0.729150 7 1 0 -0.622959 3.767940 -1.229066 8 1 0 -0.956030 1.653264 -2.506681 9 1 0 -0.956031 1.653264 2.506681 10 1 0 -0.622959 3.767940 1.229066 11 6 0 -1.340742 -0.742019 1.471151 12 1 0 -1.512105 -1.720570 1.044310 13 1 0 -1.342320 -0.752936 2.551328 14 6 0 -1.340742 -0.742019 -1.471150 15 1 0 -1.342320 -0.752936 -2.551328 16 1 0 -1.512106 -1.720570 -1.044310 17 16 0 1.520524 -1.512067 0.000000 18 8 0 2.609517 -0.625414 0.000000 19 8 0 1.267120 -2.895059 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468855 1.473137 0.000000 4 C 2.875008 2.527177 1.488326 0.000000 5 C 2.438243 2.833044 2.527177 1.473137 0.000000 6 C 1.458301 2.438243 2.875008 2.468855 1.346698 7 H 1.089240 2.134057 3.470594 3.962768 3.393847 8 H 2.129686 1.090263 2.187606 3.499590 3.923232 9 H 3.441882 3.923232 3.499590 2.187606 1.090263 10 H 2.184294 3.393847 3.962768 3.470594 2.134057 11 C 4.218290 3.781101 2.486946 1.343800 2.441527 12 H 4.922866 4.224923 2.776336 2.144643 3.454391 13 H 4.877878 4.664318 3.487492 2.137331 2.701817 14 C 3.674672 2.441527 1.343800 2.486946 3.781100 15 H 4.043821 2.701817 2.137331 3.487492 4.664318 16 H 4.603126 3.454391 2.144643 2.776336 4.224923 17 S 4.950275 4.272218 3.365066 3.365067 4.272219 18 O 4.879562 4.469546 3.974819 3.974819 4.469547 19 O 6.105699 5.269793 4.142158 4.142158 5.269794 6 7 8 9 10 6 C 0.000000 7 H 2.184294 0.000000 8 H 3.441882 2.493009 0.000000 9 H 2.129686 4.305647 5.013362 0.000000 10 H 1.089240 2.458133 4.305647 2.493009 0.000000 11 C 3.674672 5.305292 4.659241 2.637747 4.573134 12 H 4.603126 6.006877 4.929657 3.718939 5.563134 13 H 4.043821 5.936934 5.614488 2.437419 4.764890 14 C 4.218290 4.573134 2.637747 4.659241 5.305292 15 H 4.877878 4.764891 2.437419 5.614488 5.936934 16 H 4.922866 5.563134 3.718939 4.929656 6.006877 17 S 4.950275 5.829545 4.736674 4.736675 5.829545 18 O 4.879562 5.591160 4.918226 4.918227 5.591160 19 O 6.105699 7.034100 5.649167 5.649168 7.034100 11 12 13 14 15 11 C 0.000000 12 H 1.081259 0.000000 13 H 1.080234 1.798957 0.000000 14 C 2.942301 2.704528 4.022493 0.000000 15 H 4.022493 3.727433 5.102656 1.080234 0.000000 16 H 2.704527 2.088620 3.727433 1.081259 1.798957 17 S 3.308186 3.214170 3.909147 3.308186 3.909146 18 O 4.216921 4.390640 4.705588 4.216921 4.705587 19 O 3.687927 3.192819 4.231683 3.687927 4.231683 16 17 18 19 16 H 0.000000 17 S 3.214171 0.000000 18 O 4.390641 1.404301 0.000000 19 O 3.192821 1.406016 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): 1.5264205 0.5998103 0.5881324 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 325.5207781890 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000609 0.000120 0.000000 Rot= 1.000000 0.000000 0.000000 0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121338371217E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.81D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.90D-07 Max=6.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.10D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.98D-08 Max=3.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.02D-09 Max=7.26D-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 0.000055157 0.000000446 -0.000004846 2 6 -0.000130062 0.000041516 0.000007658 3 6 -0.000321187 0.000067437 -0.000004964 4 6 -0.000321149 0.000067435 0.000004966 5 6 -0.000130043 0.000041522 -0.000007658 6 6 0.000055135 0.000000446 0.000004848 7 1 0.000016507 -0.000005900 0.000001127 8 1 -0.000012197 0.000003373 0.000000808 9 1 -0.000012192 0.000003374 -0.000000808 10 1 0.000016502 -0.000005900 -0.000001127 11 6 -0.000488282 0.000100760 -0.000007608 12 1 -0.000051004 0.000012078 -0.000000472 13 1 -0.000042866 0.000007912 -0.000000573 14 6 -0.000488259 0.000100759 0.000007611 15 1 -0.000042883 0.000007918 0.000000572 16 1 -0.000050981 0.000012076 0.000000468 17 16 0.001039390 -0.000083700 0.000000017 18 8 0.000787466 -0.000422780 -0.000000003 19 8 0.000120947 0.000051231 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001039390 RMS 0.000216425 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 = 0.005500113 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 = 9.77142 # 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 -0.774312 2.812564 -0.729152 2 6 0 -0.959020 1.669318 -1.416513 3 6 0 -1.173525 0.376231 -0.744151 4 6 0 -1.173525 0.376231 0.744151 5 6 0 -0.959019 1.669318 1.416513 6 6 0 -0.774311 2.812564 0.729152 7 1 0 -0.617477 3.767513 -1.229060 8 1 0 -0.959974 1.654333 -2.506669 9 1 0 -0.959972 1.654333 2.506670 10 1 0 -0.617477 3.767513 1.229060 11 6 0 -1.354013 -0.739443 1.471086 12 1 0 -1.528253 -1.717344 1.043947 13 1 0 -1.356075 -0.750458 2.551235 14 6 0 -1.354013 -0.739443 -1.471086 15 1 0 -1.356075 -0.750458 -2.551235 16 1 0 -1.528252 -1.717344 -1.043947 17 16 0 1.530950 -1.512917 0.000000 18 8 0 2.625989 -0.633684 0.000000 19 8 0 1.269413 -2.894395 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 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 2.438238 2.875015 2.468869 1.346697 7 H 1.089235 2.134060 3.470608 3.962770 3.393837 8 H 2.129680 1.090260 2.187606 3.499569 3.923211 9 H 3.441876 3.923211 3.499569 2.187606 1.090260 10 H 2.184289 3.393837 3.962770 3.470608 2.134060 11 C 4.218276 3.781054 2.486881 1.343777 2.441542 12 H 4.922639 4.224615 2.776001 2.144473 3.454318 13 H 4.877963 4.664333 3.487453 2.137360 2.701956 14 C 3.674680 2.441542 1.343777 2.486881 3.781055 15 H 4.043954 2.701956 2.137359 3.487453 4.664332 16 H 4.602998 3.454318 2.144473 2.776001 4.224615 17 S 4.955369 4.281714 3.381838 3.381838 4.281714 18 O 4.895950 4.490280 4.001249 4.001249 4.490279 19 O 6.105559 5.272561 4.149542 4.149542 5.272561 6 7 8 9 10 6 C 0.000000 7 H 2.184289 0.000000 8 H 3.441876 2.493015 0.000000 9 H 2.129680 4.305637 5.013339 0.000000 10 H 1.089235 2.458119 4.305637 2.493014 0.000000 11 C 3.674680 5.305273 4.659181 2.637776 4.573151 12 H 4.602998 6.006640 4.929302 3.718966 5.563042 13 H 4.043954 5.937021 5.614474 2.437602 4.765054 14 C 4.218276 4.573151 2.637776 4.659181 5.305273 15 H 4.877963 4.765054 2.437602 5.614474 5.937021 16 H 4.922639 5.563042 3.718966 4.929303 6.006640 17 S 4.955368 5.831746 4.745478 4.745477 5.831746 18 O 4.895950 5.603676 4.937361 4.937360 5.603676 19 O 6.105559 7.032209 5.651945 5.651945 7.032209 11 12 13 14 15 11 C 0.000000 12 H 1.081249 0.000000 13 H 1.080208 1.799009 0.000000 14 C 2.942172 2.704078 4.022337 0.000000 15 H 4.022337 3.726909 5.102471 1.080208 0.000000 16 H 2.704078 2.087893 3.726909 1.081249 1.799009 17 S 3.329469 3.238879 3.927474 3.329469 3.927475 18 O 4.244489 4.418356 4.730673 4.244489 4.730673 19 O 3.700037 3.209705 4.242459 3.700037 4.242458 16 17 18 19 16 H 0.000000 17 S 3.238878 0.000000 18 O 4.418355 1.404336 0.000000 19 O 3.209704 1.406017 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): 1.5178405 0.5980773 0.5851841 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 325.2376571488 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000608 0.000122 0.000000 Rot= 1.000000 0.000000 0.000000 0.000067 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122292592877E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-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=1.14D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.79D-05 Max=8.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=1.09D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.93D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.97D-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 0.000049695 0.000000253 -0.000004686 2 6 -0.000126156 0.000040245 0.000007461 3 6 -0.000308848 0.000065671 -0.000004891 4 6 -0.000308887 0.000065674 0.000004889 5 6 -0.000126173 0.000040239 -0.000007460 6 6 0.000049714 0.000000254 0.000004684 7 1 0.000015438 -0.000005759 0.000001094 8 1 -0.000011761 0.000003266 0.000000788 9 1 -0.000011767 0.000003266 -0.000000787 10 1 0.000015441 -0.000005759 -0.000001093 11 6 -0.000468323 0.000098450 -0.000007370 12 1 -0.000048942 0.000011940 -0.000000386 13 1 -0.000041026 0.000007760 -0.000000540 14 6 -0.000468348 0.000098451 0.000007366 15 1 -0.000041010 0.000007754 0.000000540 16 1 -0.000048965 0.000011942 0.000000391 17 16 0.001006257 -0.000081391 -0.000000007 18 8 0.000761273 -0.000416425 -0.000000002 19 8 0.000112388 0.000054168 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001006257 RMS 0.000209214 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 = 0.005719571 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 = 10.01573 # 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 -0.772928 2.812784 -0.729153 2 6 0 -0.962581 1.670342 -1.416504 3 6 0 -1.182172 0.378101 -0.744140 4 6 0 -1.182172 0.378101 0.744140 5 6 0 -0.962582 1.670342 1.416504 6 6 0 -0.772929 2.812784 0.729153 7 1 0 -0.612148 3.767074 -1.229053 8 1 0 -0.963918 1.655408 -2.506658 9 1 0 -0.963919 1.655408 2.506658 10 1 0 -0.612148 3.767075 1.229053 11 6 0 -1.367198 -0.736837 1.471023 12 1 0 -1.544345 -1.714083 1.043603 13 1 0 -1.369706 -0.747944 2.551147 14 6 0 -1.367198 -0.736837 -1.471023 15 1 0 -1.369706 -0.747944 -2.551147 16 1 0 -1.544346 -1.714083 -1.043603 17 16 0 1.541396 -1.513768 0.000000 18 8 0 2.642518 -0.642105 0.000000 19 8 0 1.271601 -2.893662 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468884 1.473153 0.000000 4 C 2.875022 2.527150 1.488279 0.000000 5 C 2.438234 2.833007 2.527150 1.473153 0.000000 6 C 1.458306 2.438234 2.875022 2.468884 1.346697 7 H 1.089230 2.134064 3.470621 3.962772 3.393827 8 H 2.129676 1.090257 2.187606 3.499548 3.923190 9 H 3.441870 3.923190 3.499548 2.187606 1.090257 10 H 2.184283 3.393827 3.962772 3.470621 2.134064 11 C 4.218262 3.781010 2.486819 1.343756 2.441556 12 H 4.922425 4.224323 2.775685 2.144314 3.454249 13 H 4.878042 4.664344 3.487414 2.137386 2.702087 14 C 3.674688 2.441556 1.343756 2.486819 3.781010 15 H 4.044081 2.702087 2.137386 3.487414 4.664344 16 H 4.602878 3.454249 2.144314 2.775685 4.224323 17 S 4.960526 4.291263 3.398637 3.398637 4.291264 18 O 4.912555 4.511167 4.027756 4.027756 4.511168 19 O 6.105349 5.275242 4.156822 4.156822 5.275242 6 7 8 9 10 6 C 0.000000 7 H 2.184283 0.000000 8 H 3.441870 2.493020 0.000000 9 H 2.129676 4.305626 5.013316 0.000000 10 H 1.089230 2.458106 4.305626 2.493020 0.000000 11 C 3.674688 5.305255 4.659122 2.637804 4.573168 12 H 4.602878 6.006417 4.928968 3.718991 5.562955 13 H 4.044081 5.937104 5.614459 2.437775 4.765209 14 C 4.218262 4.573168 2.637804 4.659122 5.305255 15 H 4.878042 4.765209 2.437775 5.614459 5.937104 16 H 4.922425 5.562955 3.718991 4.928967 6.006417 17 S 4.960526 5.834006 4.754325 4.754326 5.834006 18 O 4.912555 5.616430 4.956640 4.956641 5.616430 19 O 6.105349 7.030255 5.654636 5.654637 7.030255 11 12 13 14 15 11 C 0.000000 12 H 1.081240 0.000000 13 H 1.080184 1.799058 0.000000 14 C 2.942047 2.703653 4.022186 0.000000 15 H 4.022186 3.726413 5.102294 1.080184 0.000000 16 H 2.703653 2.087207 3.726413 1.081240 1.799058 17 S 3.350739 3.263591 3.945802 3.350739 3.945802 18 O 4.272085 4.446130 4.755786 4.272085 4.755785 19 O 3.712016 3.226462 4.253111 3.712016 4.253111 16 17 18 19 16 H 0.000000 17 S 3.263593 0.000000 18 O 4.446131 1.404375 0.000000 19 O 3.226464 1.406021 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): 1.5094433 0.5963206 0.5822463 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 324.9567160025 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000608 0.000123 0.000000 Rot= 1.000000 0.000000 0.000000 0.000066 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123213397243E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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=1.14D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.77D-05 Max=8.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.82D-07 Max=6.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=1.09D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.87D-08 Max=3.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.92D-09 Max=6.74D-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 0.000044660 0.000000038 -0.000004542 2 6 -0.000122400 0.000038994 0.000007271 3 6 -0.000296894 0.000063880 -0.000004802 4 6 -0.000296858 0.000063879 0.000004804 5 6 -0.000122382 0.000039000 -0.000007272 6 6 0.000044640 0.000000038 0.000004543 7 1 0.000014437 -0.000005627 0.000001065 8 1 -0.000011367 0.000003160 0.000000767 9 1 -0.000011359 0.000003161 -0.000000767 10 1 0.000014434 -0.000005626 -0.000001065 11 6 -0.000448838 0.000096031 -0.000007144 12 1 -0.000046942 0.000011772 -0.000000321 13 1 -0.000039204 0.000007576 -0.000000513 14 6 -0.000448813 0.000096030 0.000007148 15 1 -0.000039218 0.000007583 0.000000513 16 1 -0.000046922 0.000011771 0.000000316 17 16 0.000973503 -0.000078828 0.000000016 18 8 0.000735361 -0.000410001 -0.000000003 19 8 0.000104160 0.000057169 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000973503 RMS 0.000202119 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 = 0.005965947 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 = 10.26004 # 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 -0.771640 2.813000 -0.729154 2 6 0 -0.966165 1.671372 -1.416494 3 6 0 -1.190787 0.379988 -0.744127 4 6 0 -1.190787 0.379988 0.744128 5 6 0 -0.966164 1.671371 1.416494 6 6 0 -0.771639 2.813000 0.729154 7 1 0 -0.606969 3.766625 -1.229047 8 1 0 -0.967873 1.656490 -2.506646 9 1 0 -0.967872 1.656490 2.506646 10 1 0 -0.606969 3.766625 1.229047 11 6 0 -1.380294 -0.734204 1.470963 12 1 0 -1.560370 -1.710790 1.043277 13 1 0 -1.383213 -0.745398 2.551061 14 6 0 -1.380293 -0.734205 -1.470963 15 1 0 -1.383213 -0.745398 -2.551061 16 1 0 -1.560369 -1.710790 -1.043277 17 16 0 1.551861 -1.514618 0.000000 18 8 0 2.659107 -0.650681 0.000000 19 8 0 1.273680 -2.892853 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346696 0.000000 3 C 2.468898 1.473161 0.000000 4 C 2.875029 2.527135 1.488255 0.000000 5 C 2.438229 2.832988 2.527135 1.473161 0.000000 6 C 1.458308 2.438229 2.875029 2.468898 1.346696 7 H 1.089225 2.134068 3.470634 3.962773 3.393817 8 H 2.129671 1.090255 2.187606 3.499525 3.923168 9 H 3.441863 3.923168 3.499525 2.187606 1.090255 10 H 2.184277 3.393817 3.962773 3.470634 2.134068 11 C 4.218250 3.780966 2.486757 1.343736 2.441570 12 H 4.922223 4.224047 2.775385 2.144163 3.454184 13 H 4.878117 4.664354 3.487376 2.137412 2.702211 14 C 3.674697 2.441570 1.343736 2.486757 3.780966 15 H 4.044201 2.702211 2.137412 3.487376 4.664354 16 H 4.602765 3.454184 2.144163 2.775385 4.224047 17 S 4.965742 4.300865 3.415461 3.415461 4.300864 18 O 4.929378 4.532216 4.054342 4.054342 4.532215 19 O 6.105059 5.277831 4.163990 4.163990 5.277831 6 7 8 9 10 6 C 0.000000 7 H 2.184277 0.000000 8 H 3.441863 2.493026 0.000000 9 H 2.129671 4.305615 5.013292 0.000000 10 H 1.089225 2.458094 4.305615 2.493026 0.000000 11 C 3.674697 5.305238 4.659064 2.637831 4.573185 12 H 4.602765 6.006205 4.928649 3.719016 5.562873 13 H 4.044201 5.937181 5.614443 2.437939 4.765357 14 C 4.218250 4.573185 2.637831 4.659064 5.305238 15 H 4.878117 4.765357 2.437939 5.614443 5.937181 16 H 4.922223 5.562873 3.719016 4.928649 6.006206 17 S 4.965742 5.836320 4.763220 4.763219 5.836320 18 O 4.929378 5.629423 4.976072 4.976072 5.629422 19 O 6.105059 7.028232 5.657239 5.657239 7.028232 11 12 13 14 15 11 C 0.000000 12 H 1.081232 0.000000 13 H 1.080160 1.799105 0.000000 14 C 2.941925 2.703248 4.022040 0.000000 15 H 4.022040 3.725941 5.102122 1.080160 0.000000 16 H 2.703248 2.086554 3.725941 1.081232 1.799105 17 S 3.371988 3.288296 3.964123 3.371988 3.964123 18 O 4.299706 4.473952 4.780925 4.299705 4.780924 19 O 3.723852 3.243076 4.263632 3.723851 4.263631 16 17 18 19 16 H 0.000000 17 S 3.288295 0.000000 18 O 4.473951 1.404416 0.000000 19 O 3.243074 1.406028 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): 1.5012287 0.5945409 0.5793200 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 324.6780247575 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000607 0.000125 0.000000 Rot= 1.000000 0.000000 0.000000 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124101261043E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.74D-05 Max=8.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.78D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=1.08D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.83D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.87D-09 Max=7.01D-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 0.000039875 -0.000000184 -0.000004434 2 6 -0.000118676 0.000037769 0.000007096 3 6 -0.000285044 0.000062040 -0.000004736 4 6 -0.000285076 0.000062041 0.000004733 5 6 -0.000118694 0.000037763 -0.000007095 6 6 0.000039895 -0.000000183 0.000004434 7 1 0.000013481 -0.000005498 0.000001036 8 1 -0.000010976 0.000003060 0.000000748 9 1 -0.000010983 0.000003060 -0.000000748 10 1 0.000013483 -0.000005498 -0.000001035 11 6 -0.000429557 0.000093477 -0.000006940 12 1 -0.000044913 0.000011571 -0.000000255 13 1 -0.000037450 0.000007390 -0.000000492 14 6 -0.000429579 0.000093478 0.000006936 15 1 -0.000037439 0.000007383 0.000000492 16 1 -0.000044932 0.000011573 0.000000261 17 16 0.000940973 -0.000076055 -0.000000014 18 8 0.000709494 -0.000403467 0.000000003 19 8 0.000096118 0.000060278 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940973 RMS 0.000195089 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 = 0.006251454 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 = 10.50436 # 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 -0.770444 2.813212 -0.729155 2 6 0 -0.969772 1.672407 -1.416484 3 6 0 -1.199369 0.381892 -0.744115 4 6 0 -1.199369 0.381892 0.744115 5 6 0 -0.969772 1.672407 1.416484 6 6 0 -0.770444 2.813212 0.729155 7 1 0 -0.601937 3.766165 -1.229041 8 1 0 -0.971840 1.657578 -2.506634 9 1 0 -0.971841 1.657578 2.506634 10 1 0 -0.601937 3.766165 1.229040 11 6 0 -1.393296 -0.731549 1.470903 12 1 0 -1.576310 -1.707469 1.042965 13 1 0 -1.396596 -0.742823 2.550978 14 6 0 -1.393296 -0.731549 -1.470903 15 1 0 -1.396596 -0.742823 -2.550978 16 1 0 -1.576311 -1.707469 -1.042965 17 16 0 1.562343 -1.515464 0.000000 18 8 0 2.675757 -0.659417 0.000000 19 8 0 1.275644 -2.891962 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346696 0.000000 3 C 2.468911 1.473168 0.000000 4 C 2.875034 2.527119 1.488230 0.000000 5 C 2.438224 2.832968 2.527119 1.473168 0.000000 6 C 1.458309 2.438224 2.875034 2.468911 1.346696 7 H 1.089219 2.134072 3.470646 3.962773 3.393807 8 H 2.129667 1.090252 2.187606 3.499502 3.923147 9 H 3.441857 3.923147 3.499502 2.187606 1.090252 10 H 2.184271 3.393807 3.962773 3.470646 2.134072 11 C 4.218238 3.780923 2.486697 1.343718 2.441585 12 H 4.922031 4.223783 2.775098 2.144021 3.454123 13 H 4.878189 4.664362 3.487337 2.137437 2.702330 14 C 3.674706 2.441585 1.343718 2.486697 3.780923 15 H 4.044316 2.702330 2.137437 3.487337 4.664362 16 H 4.602658 3.454123 2.144021 2.775098 4.223783 17 S 4.971016 4.310517 3.432305 3.432305 4.310517 18 O 4.946425 4.553428 4.081008 4.081009 4.553429 19 O 6.104683 5.280320 4.171033 4.171033 5.280320 6 7 8 9 10 6 C 0.000000 7 H 2.184271 0.000000 8 H 3.441857 2.493032 0.000000 9 H 2.129667 4.305604 5.013268 0.000000 10 H 1.089219 2.458081 4.305604 2.493032 0.000000 11 C 3.674706 5.305221 4.659008 2.637857 4.573202 12 H 4.602658 6.006004 4.928345 3.719039 5.562796 13 H 4.044316 5.937255 5.614426 2.438096 4.765498 14 C 4.218238 4.573202 2.637857 4.659008 5.305221 15 H 4.878189 4.765498 2.438096 5.614426 5.937255 16 H 4.922031 5.562796 3.719040 4.928345 6.006004 17 S 4.971016 5.838686 4.772158 4.772159 5.838686 18 O 4.946425 5.642658 4.995662 4.995663 5.642658 19 O 6.104683 7.026130 5.659745 5.659745 7.026130 11 12 13 14 15 11 C 0.000000 12 H 1.081224 0.000000 13 H 1.080139 1.799150 0.000000 14 C 2.941806 2.702859 4.021898 0.000000 15 H 4.021898 3.725489 5.101956 1.080139 0.000000 16 H 2.702859 2.085931 3.725489 1.081224 1.799150 17 S 3.393211 3.312972 3.982434 3.393211 3.982434 18 O 4.327349 4.501806 4.806090 4.327349 4.806090 19 O 3.735530 3.259515 4.274009 3.735530 4.274009 16 17 18 19 16 H 0.000000 17 S 3.312973 0.000000 18 O 4.501807 1.404460 0.000000 19 O 3.259517 1.406037 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): 1.4931964 0.5927390 0.5764061 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 324.4016568496 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000606 0.000126 0.000000 Rot= 1.000000 0.000000 0.000000 0.000064 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124956425433E-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=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.72D-05 Max=8.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.74D-07 Max=6.05D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=1.08D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.80D-08 Max=3.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.46D-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 0.000035370 -0.000000391 -0.000004320 2 6 -0.000115024 0.000036539 0.000006917 3 6 -0.000273330 0.000060155 -0.000004634 4 6 -0.000273301 0.000060155 0.000004637 5 6 -0.000115006 0.000036545 -0.000006917 6 6 0.000035350 -0.000000391 0.000004321 7 1 0.000012556 -0.000005368 0.000001009 8 1 -0.000010612 0.000002958 0.000000730 9 1 -0.000010605 0.000002959 -0.000000730 10 1 0.000012555 -0.000005368 -0.000001009 11 6 -0.000410469 0.000090780 -0.000006724 12 1 -0.000042917 0.000011337 -0.000000210 13 1 -0.000035708 0.000007177 -0.000000472 14 6 -0.000410450 0.000090780 0.000006728 15 1 -0.000035718 0.000007185 0.000000472 16 1 -0.000042900 0.000011335 0.000000203 17 16 0.000908467 -0.000073094 0.000000007 18 8 0.000683579 -0.000396739 0.000000004 19 8 0.000088164 0.000063446 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000908467 RMS 0.000188080 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 = 0.006562149 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 = 10.74867 # 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 -0.769343 2.813422 -0.729155 2 6 0 -0.973406 1.673448 -1.416475 3 6 0 -1.207916 0.383810 -0.744102 4 6 0 -1.207916 0.383810 0.744102 5 6 0 -0.973405 1.673448 1.416475 6 6 0 -0.769342 2.813422 0.729155 7 1 0 -0.597054 3.765696 -1.229034 8 1 0 -0.975826 1.658673 -2.506622 9 1 0 -0.975825 1.658673 2.506622 10 1 0 -0.597054 3.765696 1.229034 11 6 0 -1.406200 -0.728872 1.470844 12 1 0 -1.592155 -1.704124 1.042666 13 1 0 -1.409854 -0.740223 2.550897 14 6 0 -1.406200 -0.728872 -1.470844 15 1 0 -1.409853 -0.740223 -2.550897 16 1 0 -1.592153 -1.704124 -1.042666 17 16 0 1.572843 -1.516303 0.000000 18 8 0 2.692469 -0.668320 0.000000 19 8 0 1.277485 -2.890982 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468924 1.473175 0.000000 4 C 2.875039 2.527103 1.488204 0.000000 5 C 2.438219 2.832949 2.527103 1.473175 0.000000 6 C 1.458310 2.438219 2.875039 2.468924 1.346697 7 H 1.089214 2.134075 3.470657 3.962773 3.393797 8 H 2.129664 1.090250 2.187605 3.499478 3.923125 9 H 3.441850 3.923125 3.499478 2.187605 1.090250 10 H 2.184265 3.393797 3.962773 3.470657 2.134075 11 C 4.218226 3.780881 2.486638 1.343701 2.441599 12 H 4.921848 4.223531 2.774824 2.143886 3.454066 13 H 4.878257 4.664368 3.487298 2.137460 2.702445 14 C 3.674716 2.441599 1.343701 2.486638 3.780881 15 H 4.044427 2.702445 2.137460 3.487298 4.664368 16 H 4.602557 3.454066 2.143886 2.774824 4.223531 17 S 4.976347 4.320219 3.449165 3.449165 4.320218 18 O 4.963702 4.574813 4.107757 4.107757 4.574812 19 O 6.104211 5.282700 4.177939 4.177939 5.282700 6 7 8 9 10 6 C 0.000000 7 H 2.184265 0.000000 8 H 3.441850 2.493039 0.000000 9 H 2.129664 4.305594 5.013243 0.000000 10 H 1.089214 2.458069 4.305594 2.493039 0.000000 11 C 3.674716 5.305205 4.658952 2.637883 4.573219 12 H 4.602557 6.005812 4.928053 3.719063 5.562723 13 H 4.044427 5.937325 5.614408 2.438246 4.765635 14 C 4.218226 4.573219 2.637883 4.658952 5.305205 15 H 4.878257 4.765634 2.438246 5.614408 5.937325 16 H 4.921848 5.562723 3.719063 4.928054 6.005812 17 S 4.976346 5.841104 4.781145 4.781143 5.841104 18 O 4.963702 5.656146 5.015420 5.015419 5.656146 19 O 6.104211 7.023943 5.662148 5.662148 7.023943 11 12 13 14 15 11 C 0.000000 12 H 1.081218 0.000000 13 H 1.080118 1.799193 0.000000 14 C 2.941689 2.702486 4.021759 0.000000 15 H 4.021759 3.725055 5.101793 1.080118 0.000000 16 H 2.702486 2.085333 3.725055 1.081218 1.799193 17 S 3.414400 3.337609 4.000731 3.414400 4.000731 18 O 4.355013 4.529684 4.831283 4.355012 4.831282 19 O 3.747035 3.275762 4.284230 3.747034 4.284230 16 17 18 19 16 H 0.000000 17 S 3.337608 0.000000 18 O 4.529683 1.404506 0.000000 19 O 3.275761 1.406050 2.634844 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): 1.4853470 0.5909155 0.5735053 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 324.1276845630 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000605 0.000127 0.000000 Rot= 1.000000 0.000000 0.000000 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125778964820E-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=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.70D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=1.08D-07 Max=1.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.75D-08 Max=3.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.81D-09 Max=7.24D-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 0.000030998 -0.000000569 -0.000004215 2 6 -0.000111340 0.000035322 0.000006741 3 6 -0.000261584 0.000058204 -0.000004551 4 6 -0.000261611 0.000058203 0.000004546 5 6 -0.000111358 0.000035316 -0.000006741 6 6 0.000031016 -0.000000570 0.000004216 7 1 0.000011660 -0.000005232 0.000000982 8 1 -0.000010239 0.000002860 0.000000711 9 1 -0.000010247 0.000002859 -0.000000710 10 1 0.000011660 -0.000005232 -0.000000982 11 6 -0.000391394 0.000087938 -0.000006522 12 1 -0.000040885 0.000011068 -0.000000155 13 1 -0.000034002 0.000006965 -0.000000453 14 6 -0.000391415 0.000087940 0.000006517 15 1 -0.000033993 0.000006957 0.000000454 16 1 -0.000040901 0.000011070 0.000000163 17 16 0.000875866 -0.000070020 -0.000000012 18 8 0.000657514 -0.000389793 0.000000002 19 8 0.000080256 0.000066715 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875866 RMS 0.000181065 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 = 0.006913006 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 = 10.99298 # 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 -0.768338 2.813631 -0.729156 2 6 0 -0.977066 1.674494 -1.416465 3 6 0 -1.216427 0.385743 -0.744089 4 6 0 -1.216427 0.385743 0.744089 5 6 0 -0.977067 1.674494 1.416465 6 6 0 -0.768339 2.813631 0.729156 7 1 0 -0.592324 3.765220 -1.229028 8 1 0 -0.979831 1.659775 -2.506610 9 1 0 -0.979832 1.659776 2.506610 10 1 0 -0.592325 3.765220 1.229028 11 6 0 -1.418999 -0.726177 1.470787 12 1 0 -1.607884 -1.700758 1.042379 13 1 0 -1.422982 -0.737601 2.550817 14 6 0 -1.418999 -0.726177 -1.470787 15 1 0 -1.422982 -0.737602 -2.550817 16 1 0 -1.607885 -1.700758 -1.042379 17 16 0 1.583360 -1.517133 0.000000 18 8 0 2.709246 -0.677398 0.000000 19 8 0 1.279192 -2.889904 0.000000 --------------------------------------------------------------------- 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 2.875043 2.527087 1.488178 0.000000 5 C 2.438214 2.832930 2.527087 1.473181 0.000000 6 C 1.458311 2.438214 2.875043 2.468936 1.346697 7 H 1.089209 2.134079 3.470668 3.962772 3.393788 8 H 2.129660 1.090248 2.187605 3.499454 3.923103 9 H 3.441844 3.923103 3.499454 2.187605 1.090248 10 H 2.184259 3.393788 3.962772 3.470668 2.134079 11 C 4.218215 3.780839 2.486579 1.343685 2.441614 12 H 4.921674 4.223289 2.774561 2.143758 3.454012 13 H 4.878322 4.664373 3.487259 2.137483 2.702555 14 C 3.674726 2.441614 1.343685 2.486579 3.780839 15 H 4.044534 2.702555 2.137483 3.487259 4.664373 16 H 4.602461 3.454012 2.143758 2.774561 4.223289 17 S 4.981733 4.329970 3.466037 3.466037 4.329971 18 O 4.981219 4.596376 4.134591 4.134591 4.596376 19 O 6.103635 5.284961 4.184692 4.184692 5.284961 6 7 8 9 10 6 C 0.000000 7 H 2.184259 0.000000 8 H 3.441844 2.493045 0.000000 9 H 2.129660 4.305583 5.013219 0.000000 10 H 1.089209 2.458056 4.305583 2.493045 0.000000 11 C 3.674726 5.305190 4.658896 2.637909 4.573236 12 H 4.602461 6.005628 4.927774 3.719087 5.562654 13 H 4.044534 5.937392 5.614389 2.438391 4.765766 14 C 4.218215 4.573236 2.637909 4.658896 5.305190 15 H 4.878322 4.765766 2.438392 5.614389 5.937392 16 H 4.921674 5.562654 3.719087 4.927773 6.005628 17 S 4.981734 5.843575 4.790176 4.790177 5.843575 18 O 4.981219 5.669897 5.035351 5.035352 5.669898 19 O 6.103635 7.021664 5.664438 5.664439 7.021664 11 12 13 14 15 11 C 0.000000 12 H 1.081212 0.000000 13 H 1.080098 1.799234 0.000000 14 C 2.941573 2.702126 4.021622 0.000000 15 H 4.021622 3.724636 5.101634 1.080098 0.000000 16 H 2.702126 2.084758 3.724636 1.081212 1.799234 17 S 3.435547 3.362188 4.019008 3.435547 4.019008 18 O 4.382693 4.557568 4.856501 4.382693 4.856501 19 O 3.758346 3.291782 4.294278 3.758346 4.294278 16 17 18 19 16 H 0.000000 17 S 3.362189 0.000000 18 O 4.557569 1.404555 0.000000 19 O 3.291784 1.406065 2.634433 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): 1.4776813 0.5890707 0.5706184 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 323.8561832704 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000603 0.000128 0.000000 Rot= 1.000000 0.000000 0.000000 0.000061 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126568848107E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.67D-05 Max=8.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.66D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=1.08D-07 Max=1.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.90D-08 Max=3.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.95D-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 0.000026800 -0.000000696 -0.000004096 2 6 -0.000107658 0.000034091 0.000006555 3 6 -0.000249870 0.000056186 -0.000004430 4 6 -0.000249839 0.000056187 0.000004436 5 6 -0.000107642 0.000034097 -0.000006555 6 6 0.000026783 -0.000000696 0.000004095 7 1 0.000010776 -0.000005089 0.000000954 8 1 -0.000009885 0.000002759 0.000000691 9 1 -0.000009877 0.000002760 -0.000000692 10 1 0.000010776 -0.000005088 -0.000000954 11 6 -0.000372380 0.000084951 -0.000006294 12 1 -0.000038882 0.000010770 -0.000000121 13 1 -0.000032291 0.000006723 -0.000000437 14 6 -0.000372357 0.000084950 0.000006298 15 1 -0.000032299 0.000006731 0.000000436 16 1 -0.000038867 0.000010769 0.000000113 17 16 0.000843175 -0.000066842 0.000000014 18 8 0.000631187 -0.000382637 -0.000000004 19 8 0.000072352 0.000070073 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843175 RMS 0.000174033 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 = 0.007311214 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 = 11.23729 # 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 -0.767436 2.813839 -0.729156 2 6 0 -0.980758 1.675547 -1.416455 3 6 0 -1.224896 0.387687 -0.744076 4 6 0 -1.224896 0.387687 0.744076 5 6 0 -0.980757 1.675547 1.416455 6 6 0 -0.767436 2.813839 0.729156 7 1 0 -0.587754 3.764740 -1.229022 8 1 0 -0.983862 1.660885 -2.506597 9 1 0 -0.983860 1.660885 2.506597 10 1 0 -0.587754 3.764740 1.229022 11 6 0 -1.431686 -0.723466 1.470729 12 1 0 -1.623487 -1.697375 1.042101 13 1 0 -1.435977 -0.734961 2.550739 14 6 0 -1.431686 -0.723466 -1.470729 15 1 0 -1.435976 -0.734961 -2.550739 16 1 0 -1.623486 -1.697375 -1.042102 17 16 0 1.593895 -1.517952 0.000000 18 8 0 2.726092 -0.686660 0.000000 19 8 0 1.280753 -2.888721 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468948 1.473187 0.000000 4 C 2.875046 2.527070 1.488152 0.000000 5 C 2.438208 2.832910 2.527070 1.473187 0.000000 6 C 1.458311 2.438208 2.875046 2.468948 1.346698 7 H 1.089204 2.134083 3.470678 3.962771 3.393778 8 H 2.129658 1.090245 2.187604 3.499430 3.923081 9 H 3.441837 3.923081 3.499430 2.187604 1.090245 10 H 2.184252 3.393778 3.962771 3.470678 2.134083 11 C 4.218205 3.780798 2.486521 1.343670 2.441628 12 H 4.921506 4.223056 2.774309 2.143637 3.453961 13 H 4.878385 4.664376 3.487220 2.137505 2.702661 14 C 3.674736 2.441628 1.343670 2.486521 3.780798 15 H 4.044638 2.702661 2.137505 3.487220 4.664376 16 H 4.602370 3.453961 2.143637 2.774309 4.223057 17 S 4.987180 4.339772 3.482915 3.482915 4.339771 18 O 4.998989 4.618128 4.161512 4.161512 4.618127 19 O 6.102945 5.287090 4.191275 4.191275 5.287090 6 7 8 9 10 6 C 0.000000 7 H 2.184252 0.000000 8 H 3.441837 2.493052 0.000000 9 H 2.129658 4.305573 5.013195 0.000000 10 H 1.089204 2.458044 4.305573 2.493052 0.000000 11 C 3.674736 5.305174 4.658842 2.637935 4.573253 12 H 4.602370 6.005451 4.927504 3.719110 5.562588 13 H 4.044638 5.937457 5.614369 2.438532 4.765893 14 C 4.218205 4.573253 2.637935 4.658842 5.305174 15 H 4.878385 4.765892 2.438531 5.614369 5.937456 16 H 4.921506 5.562588 3.719110 4.927504 6.005452 17 S 4.987180 5.846104 4.799257 4.799256 5.846103 18 O 4.998989 5.683928 5.055468 5.055467 5.683927 19 O 6.102945 7.019285 5.666606 5.666606 7.019285 11 12 13 14 15 11 C 0.000000 12 H 1.081207 0.000000 13 H 1.080080 1.799274 0.000000 14 C 2.941459 2.701778 4.021487 0.000000 15 H 4.021487 3.724232 5.101478 1.080080 0.000000 16 H 2.701778 2.084203 3.724232 1.081207 1.799274 17 S 3.456645 3.386697 4.037259 3.456644 4.037260 18 O 4.410388 4.585451 4.881744 4.410387 4.881743 19 O 3.769443 3.307551 4.304135 3.769443 4.304134 16 17 18 19 16 H 0.000000 17 S 3.386696 0.000000 18 O 4.585450 1.404606 0.000000 19 O 3.307550 1.406082 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): 1.4702007 0.5872050 0.5677463 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 323.5872327199 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000601 0.000129 0.000000 Rot= 1.000000 0.000000 0.000000 0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127325991035E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.79D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.61D-07 Max=5.89D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=1.07D-07 Max=1.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=3.07D-08 Max=3.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.01D-09 Max=7.61D-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 0.000022678 -0.000000764 -0.000003981 2 6 -0.000103920 0.000032870 0.000006364 3 6 -0.000238048 0.000054102 -0.000004329 4 6 -0.000238077 0.000054100 0.000004323 5 6 -0.000103935 0.000032864 -0.000006364 6 6 0.000022694 -0.000000764 0.000003982 7 1 0.000009908 -0.000004930 0.000000926 8 1 -0.000009513 0.000002660 0.000000673 9 1 -0.000009521 0.000002659 -0.000000672 10 1 0.000009907 -0.000004931 -0.000000926 11 6 -0.000353319 0.000081822 -0.000006073 12 1 -0.000036840 0.000010439 -0.000000074 13 1 -0.000030607 0.000006486 -0.000000419 14 6 -0.000353341 0.000081823 0.000006069 15 1 -0.000030599 0.000006477 0.000000419 16 1 -0.000036855 0.000010441 0.000000083 17 16 0.000810333 -0.000063615 -0.000000005 18 8 0.000604591 -0.000375258 -0.000000003 19 8 0.000064463 0.000073518 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810333 RMS 0.000166976 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 = 0.007764946 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 = 11.48160 # 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 -0.766640 2.814049 -0.729156 2 6 0 -0.984480 1.676607 -1.416446 3 6 0 -1.233321 0.389643 -0.744063 4 6 0 -1.233321 0.389643 0.744063 5 6 0 -0.984481 1.676607 1.416446 6 6 0 -0.766640 2.814049 0.729156 7 1 0 -0.583353 3.764259 -1.229016 8 1 0 -0.987916 1.662002 -2.506585 9 1 0 -0.987918 1.662003 2.506585 10 1 0 -0.583353 3.764260 1.229016 11 6 0 -1.444252 -0.720743 1.470673 12 1 0 -1.638942 -1.693981 1.041834 13 1 0 -1.448831 -0.732305 2.550663 14 6 0 -1.444253 -0.720743 -1.470673 15 1 0 -1.448831 -0.732306 -2.550663 16 1 0 -1.638944 -1.693980 -1.041834 17 16 0 1.604448 -1.518758 0.000000 18 8 0 2.743010 -0.696115 0.000000 19 8 0 1.282153 -2.887424 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468959 1.473193 0.000000 4 C 2.875049 2.527052 1.488125 0.000000 5 C 2.438203 2.832891 2.527052 1.473193 0.000000 6 C 1.458312 2.438203 2.875049 2.468959 1.346698 7 H 1.089199 2.134087 3.470688 3.962768 3.393768 8 H 2.129655 1.090243 2.187603 3.499405 3.923060 9 H 3.441830 3.923060 3.499405 2.187603 1.090243 10 H 2.184246 3.393768 3.962768 3.470688 2.134087 11 C 4.218194 3.780758 2.486464 1.343656 2.441643 12 H 4.921346 4.222833 2.774066 2.143521 3.453913 13 H 4.878445 4.664379 3.487181 2.137526 2.702763 14 C 3.674747 2.441643 1.343656 2.486464 3.780758 15 H 4.044738 2.702763 2.137526 3.487181 4.664379 16 H 4.602283 3.453913 2.143521 2.774066 4.222833 17 S 4.992689 4.349623 3.499794 3.499794 4.349623 18 O 5.017027 4.640076 4.188521 4.188521 4.640077 19 O 6.102132 5.289075 4.197667 4.197667 5.289076 6 7 8 9 10 6 C 0.000000 7 H 2.184246 0.000000 8 H 3.441830 2.493058 0.000000 9 H 2.129655 4.305563 5.013171 0.000000 10 H 1.089199 2.458031 4.305563 2.493059 0.000000 11 C 3.674747 5.305159 4.658788 2.637960 4.573270 12 H 4.602283 6.005282 4.927244 3.719133 5.562526 13 H 4.044738 5.937518 5.614349 2.438667 4.766015 14 C 4.218194 4.573270 2.637960 4.658788 5.305160 15 H 4.878445 4.766015 2.438667 5.614349 5.937518 16 H 4.921346 5.562526 3.719134 4.927244 6.005282 17 S 4.992689 5.848694 4.808384 4.808385 5.848694 18 O 5.017028 5.698255 5.075776 5.075777 5.698256 19 O 6.102132 7.016800 5.668639 5.668639 7.016800 11 12 13 14 15 11 C 0.000000 12 H 1.081202 0.000000 13 H 1.080062 1.799313 0.000000 14 C 2.941346 2.701441 4.021355 0.000000 15 H 4.021355 3.723841 5.101326 1.080062 0.000000 16 H 2.701441 2.083668 3.723841 1.081202 1.799313 17 S 3.477683 3.411114 4.055478 3.477683 4.055478 18 O 4.438091 4.613314 4.907008 4.438092 4.907008 19 O 3.780301 3.323030 4.313779 3.780301 4.313779 16 17 18 19 16 H 0.000000 17 S 3.411115 0.000000 18 O 4.613315 1.404659 0.000000 19 O 3.323031 1.406101 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): 1.4629070 0.5853188 0.5648895 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 323.3209193973 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000599 0.000130 0.000000 Rot= 1.000000 0.000000 0.000000 0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128050297943E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.57D-07 Max=5.96D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=1.07D-07 Max=1.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=3.19D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.03D-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 0.000018680 -0.000000758 -0.000003863 2 6 -0.000100168 0.000031635 0.000006165 3 6 -0.000226249 0.000051953 -0.000004201 4 6 -0.000226221 0.000051956 0.000004209 5 6 -0.000100156 0.000031642 -0.000006165 6 6 0.000018667 -0.000000758 0.000003861 7 1 0.000009050 -0.000004760 0.000000895 8 1 -0.000009156 0.000002559 0.000000651 9 1 -0.000009148 0.000002560 -0.000000652 10 1 0.000009051 -0.000004759 -0.000000896 11 6 -0.000334291 0.000078562 -0.000005827 12 1 -0.000034828 0.000010082 -0.000000049 13 1 -0.000028914 0.000006220 -0.000000403 14 6 -0.000334268 0.000078560 0.000005832 15 1 -0.000028922 0.000006230 0.000000403 16 1 -0.000034813 0.000010080 0.000000038 17 16 0.000777392 -0.000060388 0.000000012 18 8 0.000577699 -0.000367663 -0.000000001 19 8 0.000056595 0.000077048 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777392 RMS 0.000159900 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 = 0.008285836 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 = 11.72591 # 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 -0.765958 2.814264 -0.729156 2 6 0 -0.988237 1.677674 -1.416436 3 6 0 -1.241696 0.391608 -0.744049 4 6 0 -1.241696 0.391608 0.744049 5 6 0 -0.988236 1.677674 1.416436 6 6 0 -0.765957 2.814264 0.729156 7 1 0 -0.579132 3.763782 -1.229010 8 1 0 -0.992002 1.663129 -2.506573 9 1 0 -0.992000 1.663129 2.506573 10 1 0 -0.579131 3.763782 1.229010 11 6 0 -1.456689 -0.718011 1.470617 12 1 0 -1.654237 -1.690578 1.041575 13 1 0 -1.461537 -0.729638 2.550589 14 6 0 -1.456689 -0.718011 -1.470618 15 1 0 -1.461537 -0.729638 -2.550589 16 1 0 -1.654236 -1.690578 -1.041575 17 16 0 1.615019 -1.519549 0.000000 18 8 0 2.760005 -0.705776 0.000000 19 8 0 1.283378 -2.886001 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346699 0.000000 3 C 2.468970 1.473198 0.000000 4 C 2.875052 2.527034 1.488098 0.000000 5 C 2.438198 2.832872 2.527034 1.473198 0.000000 6 C 1.458311 2.438198 2.875052 2.468970 1.346699 7 H 1.089193 2.134091 3.470697 3.962765 3.393758 8 H 2.129653 1.090241 2.187602 3.499380 3.923038 9 H 3.441824 3.923038 3.499380 2.187602 1.090241 10 H 2.184239 3.393758 3.962765 3.470697 2.134091 11 C 4.218184 3.780718 2.486408 1.343643 2.441657 12 H 4.921192 4.222617 2.773832 2.143411 3.453867 13 H 4.878503 4.664381 3.487142 2.137547 2.702863 14 C 3.674757 2.441657 1.343643 2.486408 3.780718 15 H 4.044835 2.702862 2.137547 3.487142 4.664381 16 H 4.602201 3.453867 2.143411 2.773832 4.222618 17 S 4.998265 4.359526 3.516668 3.516668 4.359525 18 O 5.035351 4.662235 4.215622 4.215622 4.662235 19 O 6.101186 5.290903 4.203847 4.203847 5.290903 6 7 8 9 10 6 C 0.000000 7 H 2.184239 0.000000 8 H 3.441824 2.493065 0.000000 9 H 2.129653 4.305553 5.013147 0.000000 10 H 1.089193 2.458019 4.305553 2.493065 0.000000 11 C 3.674757 5.305145 4.658734 2.637985 4.573286 12 H 4.602201 6.005119 4.926993 3.719157 5.562466 13 H 4.044835 5.937577 5.614328 2.438798 4.766134 14 C 4.218184 4.573286 2.637985 4.658735 5.305145 15 H 4.878503 4.766134 2.438797 5.614328 5.937577 16 H 4.921192 5.562466 3.719157 4.926994 6.005119 17 S 4.998265 5.851355 4.817562 4.817561 5.851354 18 O 5.035351 5.712902 5.096290 5.096289 5.712901 19 O 6.101186 7.014202 5.670524 5.670524 7.014202 11 12 13 14 15 11 C 0.000000 12 H 1.081198 0.000000 13 H 1.080045 1.799350 0.000000 14 C 2.941235 2.701115 4.021226 0.000000 15 H 4.021226 3.723463 5.101177 1.080045 0.000000 16 H 2.701116 2.083150 3.723464 1.081198 1.799350 17 S 3.498653 3.435428 4.073654 3.498652 4.073655 18 O 4.465800 4.641147 4.932291 4.465800 4.932290 19 O 3.790893 3.338188 4.323190 3.790892 4.323189 16 17 18 19 16 H 0.000000 17 S 3.435427 0.000000 18 O 4.641145 1.404713 0.000000 19 O 3.338186 1.406121 2.633213 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): 1.4558028 0.5834123 0.5620489 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 323.0573346736 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000597 0.000131 0.000000 Rot= 1.000000 0.000000 0.000000 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128741707751E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-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=6.41D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.60D-05 Max=8.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.52D-07 Max=6.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=1.07D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=3.27D-08 Max=2.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.03D-09 Max=7.69D-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 0.000014738 -0.000000674 -0.000003733 2 6 -0.000096356 0.000030419 0.000005951 3 6 -0.000214348 0.000049749 -0.000004078 4 6 -0.000214377 0.000049745 0.000004069 5 6 -0.000096370 0.000030412 -0.000005951 6 6 0.000014752 -0.000000674 0.000003736 7 1 0.000008205 -0.000004569 0.000000864 8 1 -0.000008782 0.000002460 0.000000630 9 1 -0.000008792 0.000002458 -0.000000630 10 1 0.000008203 -0.000004570 -0.000000864 11 6 -0.000315244 0.000075180 -0.000005579 12 1 -0.000032783 0.000009693 -0.000000006 13 1 -0.000027246 0.000005963 -0.000000385 14 6 -0.000315264 0.000075182 0.000005573 15 1 -0.000027238 0.000005952 0.000000386 16 1 -0.000032798 0.000009696 0.000000017 17 16 0.000744405 -0.000057170 -0.000000004 18 8 0.000550514 -0.000359880 -0.000000002 19 8 0.000048780 0.000080630 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744405 RMS 0.000152815 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 = 0.008883297 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 = 11.97022 # 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 -0.765397 2.814487 -0.729155 2 6 0 -0.992027 1.678750 -1.416426 3 6 0 -1.250016 0.393581 -0.744036 4 6 0 -1.250016 0.393581 0.744036 5 6 0 -0.992028 1.678750 1.416426 6 6 0 -0.765397 2.814487 0.729155 7 1 0 -0.575104 3.763314 -1.229003 8 1 0 -0.996114 1.664265 -2.506561 9 1 0 -0.996116 1.664265 2.506561 10 1 0 -0.575105 3.763314 1.229003 11 6 0 -1.468983 -0.715272 1.470563 12 1 0 -1.669346 -1.687174 1.041326 13 1 0 -1.474085 -0.726961 2.550516 14 6 0 -1.468984 -0.715272 -1.470563 15 1 0 -1.474086 -0.726961 -2.550516 16 1 0 -1.669347 -1.687173 -1.041325 17 16 0 1.625609 -1.520324 0.000000 18 8 0 2.777079 -0.715655 0.000000 19 8 0 1.284409 -2.884443 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.468980 1.473203 0.000000 4 C 2.875053 2.527016 1.488071 0.000000 5 C 2.438192 2.832853 2.527016 1.473203 0.000000 6 C 1.458311 2.438192 2.875053 2.468980 1.346700 7 H 1.089188 2.134094 3.470705 3.962762 3.393749 8 H 2.129651 1.090239 2.187601 3.499354 3.923017 9 H 3.441817 3.923017 3.499354 2.187601 1.090239 10 H 2.184232 3.393749 3.962762 3.470705 2.134094 11 C 4.218174 3.780679 2.486353 1.343631 2.441671 12 H 4.921044 4.222410 2.773607 2.143306 3.453824 13 H 4.878559 4.664382 3.487104 2.137567 2.702958 14 C 3.674768 2.441671 1.343631 2.486353 3.780679 15 H 4.044929 2.702958 2.137567 3.487104 4.664382 16 H 4.602122 3.453825 2.143306 2.773607 4.222410 17 S 5.003915 4.369480 3.533531 3.533531 4.369481 18 O 5.053979 4.684612 4.242816 4.242816 4.684614 19 O 6.100097 5.292557 4.209791 4.209792 5.292557 6 7 8 9 10 6 C 0.000000 7 H 2.184232 0.000000 8 H 3.441817 2.493072 0.000000 9 H 2.129651 4.305543 5.013123 0.000000 10 H 1.089188 2.458007 4.305543 2.493072 0.000000 11 C 3.674768 5.305130 4.658682 2.638009 4.573303 12 H 4.602122 6.004962 4.926752 3.719180 5.562410 13 H 4.044929 5.937634 5.614307 2.438923 4.766249 14 C 4.218174 4.573303 2.638009 4.658682 5.305130 15 H 4.878559 4.766249 2.438924 5.614307 5.937634 16 H 4.921044 5.562410 3.719180 4.926751 6.004962 17 S 5.003915 5.854094 4.826789 4.826790 5.854094 18 O 5.053980 5.727891 5.117016 5.117018 5.727892 19 O 6.100097 7.011484 5.672246 5.672247 7.011485 11 12 13 14 15 11 C 0.000000 12 H 1.081195 0.000000 13 H 1.080028 1.799386 0.000000 14 C 2.941126 2.700800 4.021099 0.000000 15 H 4.021099 3.723098 5.101032 1.080028 0.000000 16 H 2.700800 2.082651 3.723098 1.081195 1.799386 17 S 3.519541 3.459614 4.091780 3.519541 4.091780 18 O 4.493507 4.668929 4.957586 4.493507 4.957586 19 O 3.801188 3.352981 4.332338 3.801188 4.332338 16 17 18 19 16 H 0.000000 17 S 3.459615 0.000000 18 O 4.668930 1.404769 0.000000 19 O 3.352982 1.406144 2.632814 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): 1.4488913 0.5814855 0.5592252 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 322.7965800711 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000594 0.000132 0.000000 Rot= 1.000000 0.000000 0.000000 0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129400214659E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-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=6.39D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.47D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=1.06D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=3.33D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.02D-09 Max=7.69D-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 0.000010899 -0.000000502 -0.000003605 2 6 -0.000092536 0.000029191 0.000005727 3 6 -0.000202492 0.000047493 -0.000003929 4 6 -0.000202464 0.000047497 0.000003939 5 6 -0.000092525 0.000029198 -0.000005726 6 6 0.000010884 -0.000000502 0.000003603 7 1 0.000007372 -0.000004362 0.000000829 8 1 -0.000008424 0.000002360 0.000000607 9 1 -0.000008416 0.000002361 -0.000000607 10 1 0.000007373 -0.000004360 -0.000000830 11 6 -0.000296286 0.000071690 -0.000005310 12 1 -0.000030775 0.000009284 0.000000012 13 1 -0.000025576 0.000005676 -0.000000368 14 6 -0.000296265 0.000071689 0.000005316 15 1 -0.000025583 0.000005688 0.000000367 16 1 -0.000030761 0.000009282 -0.000000024 17 16 0.000711361 -0.000054078 0.000000011 18 8 0.000523116 -0.000351913 -0.000000001 19 8 0.000041099 0.000084310 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711361 RMS 0.000145733 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 = 0.009570870 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 = 12.21453 # 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 -0.764969 2.814722 -0.729155 2 6 0 -0.995855 1.679836 -1.416417 3 6 0 -1.258273 0.395561 -0.744022 4 6 0 -1.258273 0.395561 0.744022 5 6 0 -0.995855 1.679836 1.416417 6 6 0 -0.764968 2.814722 0.729155 7 1 0 -0.571288 3.762860 -1.228997 8 1 0 -1.000261 1.665412 -2.506549 9 1 0 -1.000260 1.665412 2.506549 10 1 0 -0.571287 3.762860 1.228997 11 6 0 -1.481123 -0.712530 1.470510 12 1 0 -1.684252 -1.683772 1.041084 13 1 0 -1.486465 -0.724279 2.550445 14 6 0 -1.481123 -0.712530 -1.470510 15 1 0 -1.486464 -0.724278 -2.550445 16 1 0 -1.684251 -1.683772 -1.041084 17 16 0 1.636219 -1.521081 0.000001 18 8 0 2.794238 -0.725767 0.000000 19 8 0 1.285229 -2.882739 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346701 0.000000 3 C 2.468990 1.473207 0.000000 4 C 2.875055 2.526998 1.488044 0.000000 5 C 2.438187 2.832834 2.526998 1.473207 0.000000 6 C 1.458310 2.438187 2.875055 2.468990 1.346701 7 H 1.089183 2.134098 3.470713 3.962758 3.393739 8 H 2.129649 1.090237 2.187600 3.499329 3.922995 9 H 3.441810 3.922995 3.499329 2.187600 1.090237 10 H 2.184225 3.393739 3.962758 3.470713 2.134098 11 C 4.218165 3.780641 2.486299 1.343620 2.441685 12 H 4.920902 4.222210 2.773389 2.143206 3.453784 13 H 4.878613 4.664382 3.487066 2.137587 2.703051 14 C 3.674778 2.441685 1.343620 2.486299 3.780641 15 H 4.045019 2.703051 2.137587 3.487066 4.664382 16 H 4.602047 3.453784 2.143206 2.773390 4.222210 17 S 5.009647 4.379489 3.550376 3.550376 4.379488 18 O 5.072936 4.707225 4.270104 4.270104 4.707225 19 O 6.098856 5.294022 4.215474 4.215474 5.294022 6 7 8 9 10 6 C 0.000000 7 H 2.184225 0.000000 8 H 3.441810 2.493079 0.000000 9 H 2.129649 4.305533 5.013098 0.000000 10 H 1.089183 2.457994 4.305533 2.493079 0.000000 11 C 3.674778 5.305116 4.658630 2.638032 4.573319 12 H 4.602047 6.004811 4.926518 3.719202 5.562355 13 H 4.045020 5.937689 5.614286 2.439045 4.766360 14 C 4.218165 4.573318 2.638032 4.658630 5.305116 15 H 4.878613 4.766360 2.439045 5.614286 5.937688 16 H 4.920902 5.562355 3.719202 4.926518 6.004811 17 S 5.009647 5.856924 4.836068 4.836067 5.856923 18 O 5.072936 5.743254 5.137971 5.137970 5.743254 19 O 6.098856 7.008643 5.673793 5.673793 7.008643 11 12 13 14 15 11 C 0.000000 12 H 1.081193 0.000000 13 H 1.080012 1.799422 0.000000 14 C 2.941020 2.700496 4.020976 0.000000 15 H 4.020976 3.722745 5.100891 1.080012 0.000000 16 H 2.700496 2.082168 3.722745 1.081193 1.799422 17 S 3.540336 3.483655 4.109844 3.540336 4.109844 18 O 4.521204 4.696648 4.982889 4.521203 4.982888 19 O 3.811156 3.367372 4.341199 3.811155 4.341198 16 17 18 19 16 H 0.000000 17 S 3.483654 0.000000 18 O 4.696646 1.404825 0.000000 19 O 3.367371 1.406167 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): 1.4421766 0.5795385 0.5564192 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 322.5387671888 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000591 0.000133 0.000000 Rot= 1.000000 0.000000 0.000000 0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130025894784E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-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=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.73D-06 Max=5.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.43D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=1.06D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.36D-08 Max=3.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.01D-09 Max=7.68D-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 0.000007119 -0.000000231 -0.000003449 2 6 -0.000088675 0.000027988 0.000005484 3 6 -0.000190603 0.000045206 -0.000003791 4 6 -0.000190634 0.000045202 0.000003779 5 6 -0.000088685 0.000027981 -0.000005484 6 6 0.000007131 -0.000000230 0.000003452 7 1 0.000006555 -0.000004133 0.000000793 8 1 -0.000008048 0.000002264 0.000000583 9 1 -0.000008056 0.000002262 -0.000000583 10 1 0.000006554 -0.000004135 -0.000000792 11 6 -0.000277388 0.000068103 -0.000005040 12 1 -0.000028745 0.000008846 0.000000051 13 1 -0.000023934 0.000005404 -0.000000348 14 6 -0.000277408 0.000068105 0.000005033 15 1 -0.000023927 0.000005391 0.000000349 16 1 -0.000028758 0.000008849 -0.000000038 17 16 0.000678390 -0.000051160 -0.000000002 18 8 0.000495522 -0.000343789 -0.000000002 19 8 0.000033589 0.000088076 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000678390 RMS 0.000138679 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 = 0.010367905 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 = 12.45883 # 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 -0.764682 2.814974 -0.729155 2 6 0 -0.999722 1.680934 -1.416408 3 6 0 -1.266460 0.397547 -0.744008 4 6 0 -1.266460 0.397547 0.744008 5 6 0 -0.999723 1.680934 1.416408 6 6 0 -0.764683 2.814974 0.729155 7 1 0 -0.567698 3.762428 -1.228991 8 1 0 -1.004439 1.666571 -2.506537 9 1 0 -1.004441 1.666572 2.506537 10 1 0 -0.567699 3.762428 1.228991 11 6 0 -1.493093 -0.709789 1.470459 12 1 0 -1.698926 -1.680379 1.040852 13 1 0 -1.498659 -0.721595 2.550377 14 6 0 -1.493093 -0.709789 -1.470458 15 1 0 -1.498659 -0.721595 -2.550377 16 1 0 -1.698928 -1.680379 -1.040851 17 16 0 1.646847 -1.521821 0.000000 18 8 0 2.811484 -0.736128 -0.000001 19 8 0 1.285817 -2.880876 0.000000 --------------------------------------------------------------------- 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 2.875056 2.526980 1.488017 0.000000 5 C 2.438181 2.832815 2.526980 1.473211 0.000000 6 C 1.458309 2.438181 2.875056 2.468999 1.346703 7 H 1.089177 2.134101 3.470720 3.962754 3.393729 8 H 2.129648 1.090234 2.187598 3.499303 3.922974 9 H 3.441804 3.922974 3.499303 2.187598 1.090234 10 H 2.184217 3.393729 3.962754 3.470720 2.134101 11 C 4.218155 3.780604 2.486246 1.343609 2.441698 12 H 4.920766 4.222018 2.773180 2.143110 3.453745 13 H 4.878665 4.664382 3.487029 2.137606 2.703140 14 C 3.674788 2.441698 1.343609 2.486246 3.780604 15 H 4.045107 2.703140 2.137606 3.487029 4.664382 16 H 4.601975 3.453745 2.143110 2.773180 4.222018 17 S 5.015469 4.389553 3.567195 3.567195 4.389554 18 O 5.092245 4.730083 4.297487 4.297487 4.730084 19 O 6.097452 5.295281 4.220867 4.220867 5.295282 6 7 8 9 10 6 C 0.000000 7 H 2.184217 0.000000 8 H 3.441804 2.493087 0.000000 9 H 2.129648 4.305523 5.013074 0.000000 10 H 1.089177 2.457981 4.305523 2.493087 0.000000 11 C 3.674788 5.305101 4.658580 2.638054 4.573334 12 H 4.601975 6.004666 4.926293 3.719224 5.562304 13 H 4.045107 5.937741 5.614265 2.439162 4.766467 14 C 4.218155 4.573334 2.638054 4.658580 5.305101 15 H 4.878665 4.766467 2.439162 5.614265 5.937741 16 H 4.920766 5.562304 3.719224 4.926292 6.004665 17 S 5.015469 5.859856 4.845399 4.845400 5.859856 18 O 5.092245 5.759018 5.159163 5.159165 5.759019 19 O 6.097452 7.005670 5.675145 5.675147 7.005671 11 12 13 14 15 11 C 0.000000 12 H 1.081192 0.000000 13 H 1.079997 1.799456 0.000000 14 C 2.940917 2.700202 4.020857 0.000000 15 H 4.020857 3.722405 5.100754 1.079997 0.000000 16 H 2.700202 2.081703 3.722404 1.081192 1.799456 17 S 3.561020 3.507522 4.127831 3.561021 4.127832 18 O 4.548881 4.724276 5.008190 4.548881 5.008190 19 O 3.820760 3.381310 4.349739 3.820760 4.349738 16 17 18 19 16 H 0.000000 17 S 3.507524 0.000000 18 O 4.724277 1.404882 0.000000 19 O 3.381311 1.406191 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): 1.4356636 0.5775713 0.5536317 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 322.2840216374 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000588 0.000134 0.000000 Rot= 1.000000 0.000000 0.000000 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130618922717E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-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=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.52D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.38D-07 Max=6.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=1.06D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.39D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.98D-09 Max=7.66D-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 0.000003452 0.000000138 -0.000003299 2 6 -0.000084822 0.000026788 0.000005227 3 6 -0.000178825 0.000042892 -0.000003612 4 6 -0.000178797 0.000042897 0.000003624 5 6 -0.000084812 0.000026795 -0.000005227 6 6 0.000003440 0.000000138 0.000003297 7 1 0.000005747 -0.000003886 0.000000753 8 1 -0.000007684 0.000002165 0.000000556 9 1 -0.000007676 0.000002167 -0.000000556 10 1 0.000005748 -0.000003884 -0.000000755 11 6 -0.000258685 0.000064437 -0.000004736 12 1 -0.000026763 0.000008392 0.000000059 13 1 -0.000022297 0.000005102 -0.000000330 14 6 -0.000258664 0.000064434 0.000004743 15 1 -0.000022303 0.000005116 0.000000329 16 1 -0.000026751 0.000008389 -0.000000073 17 16 0.000645583 -0.000048469 0.000000011 18 8 0.000467774 -0.000335556 -0.000000001 19 8 0.000026333 0.000091944 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645583 RMS 0.000131675 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 = 0.011301706 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 = 12.70314 # 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 -0.764552 2.815248 -0.729154 2 6 0 -1.003632 1.682046 -1.416398 3 6 0 -1.274568 0.399536 -0.743995 4 6 0 -1.274568 0.399536 0.743995 5 6 0 -1.003631 1.682046 1.416398 6 6 0 -0.764552 2.815248 0.729154 7 1 0 -0.564360 3.762026 -1.228984 8 1 0 -1.008656 1.667746 -2.506525 9 1 0 -1.008655 1.667746 2.506525 10 1 0 -0.564360 3.762025 1.228984 11 6 0 -1.504876 -0.707052 1.470409 12 1 0 -1.713348 -1.677002 1.040627 13 1 0 -1.510655 -0.718913 2.550311 14 6 0 -1.504875 -0.707052 -1.470409 15 1 0 -1.510654 -0.718913 -2.550311 16 1 0 -1.713346 -1.677002 -1.040627 17 16 0 1.657494 -1.522541 0.000001 18 8 0 2.828821 -0.746754 -0.000001 19 8 0 1.286153 -2.878840 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346704 0.000000 3 C 2.469008 1.473216 0.000000 4 C 2.875057 2.526962 1.487990 0.000000 5 C 2.438176 2.832796 2.526962 1.473216 0.000000 6 C 1.458308 2.438176 2.875057 2.469008 1.346704 7 H 1.089171 2.134104 3.470727 3.962749 3.393718 8 H 2.129647 1.090232 2.187596 3.499278 3.922953 9 H 3.441797 3.922953 3.499278 2.187596 1.090232 10 H 2.184209 3.393718 3.962749 3.470727 2.134104 11 C 4.218146 3.780567 2.486194 1.343598 2.441711 12 H 4.920635 4.221832 2.772979 2.143018 3.453708 13 H 4.878715 4.664382 3.486992 2.137625 2.703227 14 C 3.674798 2.441711 1.343598 2.486194 3.780567 15 H 4.045192 2.703226 2.137625 3.486992 4.664382 16 H 4.601906 3.453708 2.143018 2.772979 4.221833 17 S 5.021393 4.399676 3.583978 3.583977 4.399675 18 O 5.111933 4.753204 4.324964 4.324964 4.753204 19 O 6.095876 5.296318 4.225940 4.225941 5.296318 6 7 8 9 10 6 C 0.000000 7 H 2.184209 0.000000 8 H 3.441797 2.493094 0.000000 9 H 2.129647 4.305512 5.013050 0.000000 10 H 1.089171 2.457969 4.305512 2.493094 0.000000 11 C 3.674798 5.305087 4.658530 2.638075 4.573348 12 H 4.601906 6.004525 4.926075 3.719245 5.562254 13 H 4.045192 5.937791 5.614244 2.439275 4.766570 14 C 4.218146 4.573348 2.638074 4.658530 5.305087 15 H 4.878714 4.766570 2.439274 5.614244 5.937790 16 H 4.920635 5.562254 3.719245 4.926075 6.004525 17 S 5.021393 5.862907 4.854787 4.854785 5.862907 18 O 5.111933 5.775221 5.180609 5.180608 5.775221 19 O 6.095876 7.002564 5.676289 5.676289 7.002564 11 12 13 14 15 11 C 0.000000 12 H 1.081191 0.000000 13 H 1.079983 1.799490 0.000000 14 C 2.940818 2.699919 4.020741 0.000000 15 H 4.020741 3.722076 5.100621 1.079983 0.000000 16 H 2.699919 2.081254 3.722076 1.081191 1.799490 17 S 3.581578 3.531194 4.145728 3.581578 4.145729 18 O 4.576528 4.751796 5.033479 4.576527 5.033478 19 O 3.829962 3.394750 4.357925 3.829961 4.357923 16 17 18 19 16 H 0.000000 17 S 3.531193 0.000000 18 O 4.751794 1.404939 0.000000 19 O 3.394748 1.406216 2.631657 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): 1.4293581 0.5755838 0.5508636 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 322.0324839249 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000584 0.000135 0.000000 Rot= 1.000000 0.000000 0.000000 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131179584694E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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=6.35D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.50D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=5.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.33D-07 Max=6.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=1.06D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.41D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.96D-09 Max=7.64D-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 -0.000000136 0.000000609 -0.000003122 2 6 -0.000080959 0.000025620 0.000004949 3 6 -0.000167089 0.000040574 -0.000003451 4 6 -0.000167116 0.000040569 0.000003439 5 6 -0.000080970 0.000025612 -0.000004949 6 6 -0.000000123 0.000000609 0.000003125 7 1 0.000004960 -0.000003613 0.000000713 8 1 -0.000007310 0.000002074 0.000000528 9 1 -0.000007319 0.000002072 -0.000000527 10 1 0.000004959 -0.000003615 -0.000000711 11 6 -0.000240157 0.000060712 -0.000004443 12 1 -0.000024779 0.000007913 0.000000092 13 1 -0.000020689 0.000004821 -0.000000309 14 6 -0.000240173 0.000060714 0.000004435 15 1 -0.000020684 0.000004808 0.000000310 16 1 -0.000024791 0.000007916 -0.000000079 17 16 0.000613068 -0.000045982 0.000000000 18 8 0.000439921 -0.000327261 -0.000000003 19 8 0.000019387 0.000095849 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613068 RMS 0.000124748 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 = 0.012392764 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 = 12.94745 # 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 -0.764591 2.815551 -0.729153 2 6 0 -1.007585 1.683174 -1.416389 3 6 0 -1.282588 0.401528 -0.743981 4 6 0 -1.282588 0.401528 0.743981 5 6 0 -1.007586 1.683174 1.416389 6 6 0 -0.764592 2.815551 0.729153 7 1 0 -0.561294 3.761662 -1.228978 8 1 0 -1.012908 1.668937 -2.506513 9 1 0 -1.012910 1.668937 2.506513 10 1 0 -0.561295 3.761663 1.228978 11 6 0 -1.516451 -0.704325 1.470361 12 1 0 -1.727479 -1.673647 1.040411 13 1 0 -1.522431 -0.716238 2.550247 14 6 0 -1.516452 -0.704325 -1.470361 15 1 0 -1.522431 -0.716239 -2.550247 16 1 0 -1.727480 -1.673647 -1.040411 17 16 0 1.668158 -1.523242 0.000001 18 8 0 2.846252 -0.757666 -0.000001 19 8 0 1.286214 -2.876620 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346705 0.000000 3 C 2.469017 1.473220 0.000000 4 C 2.875057 2.526943 1.487963 0.000000 5 C 2.438170 2.832777 2.526943 1.473220 0.000000 6 C 1.458307 2.438170 2.875057 2.469017 1.346705 7 H 1.089165 2.134107 3.470733 3.962744 3.393708 8 H 2.129646 1.090230 2.187594 3.499252 3.922931 9 H 3.441791 3.922931 3.499252 2.187594 1.090230 10 H 2.184201 3.393708 3.962744 3.470733 2.134107 11 C 4.218137 3.780532 2.486145 1.343589 2.441723 12 H 4.920509 4.221654 2.772785 2.142930 3.453673 13 H 4.878762 4.664381 3.486957 2.137644 2.703309 14 C 3.674807 2.441723 1.343589 2.486145 3.780532 15 H 4.045274 2.703310 2.137644 3.486957 4.664381 16 H 4.601840 3.453673 2.142930 2.772785 4.221654 17 S 5.027430 4.409859 3.600715 3.600715 4.409860 18 O 5.132030 4.776601 4.352534 4.352535 4.776602 19 O 6.094118 5.297112 4.230662 4.230663 5.297113 6 7 8 9 10 6 C 0.000000 7 H 2.184201 0.000000 8 H 3.441791 2.493101 0.000000 9 H 2.129646 4.305502 5.013026 0.000000 10 H 1.089165 2.457956 4.305502 2.493101 0.000000 11 C 3.674807 5.305073 4.658482 2.638093 4.573362 12 H 4.601840 6.004390 4.925865 3.719265 5.562206 13 H 4.045274 5.937838 5.614223 2.439382 4.766669 14 C 4.218137 4.573362 2.638094 4.658482 5.305073 15 H 4.878763 4.766669 2.439382 5.614223 5.937838 16 H 4.920509 5.562206 3.719265 4.925865 6.004390 17 S 5.027430 5.866094 4.864229 4.864230 5.866094 18 O 5.132031 5.791899 5.202319 5.202321 5.791900 19 O 6.094118 6.999319 5.677204 5.677206 6.999320 11 12 13 14 15 11 C 0.000000 12 H 1.081191 0.000000 13 H 1.079968 1.799522 0.000000 14 C 2.940722 2.699647 4.020630 0.000000 15 H 4.020630 3.721761 5.100494 1.079968 0.000000 16 H 2.699647 2.080823 3.721761 1.081191 1.799522 17 S 3.601988 3.554634 4.163516 3.601989 4.163517 18 O 4.604127 4.779173 5.058742 4.604127 5.058741 19 O 3.838719 3.407631 4.365719 3.838719 4.365718 16 17 18 19 16 H 0.000000 17 S 3.554636 0.000000 18 O 4.779174 1.404995 0.000000 19 O 3.407632 1.406241 2.631289 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): 1.4232672 0.5735759 0.5481157 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 321.7843125297 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000579 0.000136 0.000000 Rot= 1.000000 0.000000 0.000000 0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131708285609E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.47D-05 Max=8.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=1.08D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.41D-08 Max=3.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.61D-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 -0.000003599 0.000001181 -0.000002933 2 6 -0.000077140 0.000024469 0.000004649 3 6 -0.000155538 0.000038255 -0.000003239 4 6 -0.000155515 0.000038260 0.000003251 5 6 -0.000077132 0.000024476 -0.000004649 6 6 -0.000003611 0.000001180 0.000002931 7 1 0.000004195 -0.000003323 0.000000666 8 1 -0.000006952 0.000001980 0.000000497 9 1 -0.000006943 0.000001983 -0.000000497 10 1 0.000004198 -0.000003322 -0.000000667 11 6 -0.000221942 0.000056944 -0.000004118 12 1 -0.000022844 0.000007420 0.000000093 13 1 -0.000019107 0.000004513 -0.000000288 14 6 -0.000221926 0.000056941 0.000004125 15 1 -0.000019111 0.000004527 0.000000286 16 1 -0.000022832 0.000007417 -0.000000107 17 16 0.000580925 -0.000043771 0.000000012 18 8 0.000412032 -0.000318945 -0.000000004 19 8 0.000012845 0.000099814 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580925 RMS 0.000117924 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 = 0.013671407 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 = 13.19175 # 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 -0.764816 2.815889 -0.729152 2 6 0 -1.011586 1.684323 -1.416379 3 6 0 -1.290508 0.403521 -0.743968 4 6 0 -1.290508 0.403521 0.743968 5 6 0 -1.011585 1.684322 1.416379 6 6 0 -0.764816 2.815889 0.729153 7 1 0 -0.558530 3.761350 -1.228971 8 1 0 -1.017203 1.670148 -2.506501 9 1 0 -1.017202 1.670147 2.506501 10 1 0 -0.558530 3.761349 1.228971 11 6 0 -1.527799 -0.701612 1.470315 12 1 0 -1.741293 -1.670323 1.040204 13 1 0 -1.533968 -0.713575 2.550186 14 6 0 -1.527798 -0.701612 -1.470315 15 1 0 -1.533967 -0.713575 -2.550186 16 1 0 -1.741291 -1.670323 -1.040204 17 16 0 1.678837 -1.523923 0.000001 18 8 0 2.863778 -0.768884 -0.000001 19 8 0 1.285978 -2.874199 -0.000001 --------------------------------------------------------------------- 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 2.875057 2.526925 1.487936 0.000000 5 C 2.438164 2.832759 2.526925 1.473223 0.000000 6 C 1.458305 2.438164 2.875057 2.469026 1.346707 7 H 1.089159 2.134109 3.470739 3.962738 3.393697 8 H 2.129646 1.090228 2.187592 3.499226 3.922910 9 H 3.441784 3.922910 3.499226 2.187592 1.090228 10 H 2.184193 3.393697 3.962738 3.470739 2.134109 11 C 4.218129 3.780498 2.486096 1.343579 2.441734 12 H 4.920389 4.221483 2.772599 2.142846 3.453639 13 H 4.878809 4.664380 3.486922 2.137662 2.703389 14 C 3.674816 2.441734 1.343579 2.486097 3.780498 15 H 4.045352 2.703389 2.137662 3.486922 4.664380 16 H 4.601777 3.453639 2.142846 2.772599 4.221483 17 S 5.033595 4.420108 3.617394 3.617393 4.420106 18 O 5.152568 4.800292 4.380195 4.380196 4.800292 19 O 6.092169 5.297646 4.234999 4.234999 5.297646 6 7 8 9 10 6 C 0.000000 7 H 2.184193 0.000000 8 H 3.441784 2.493108 0.000000 9 H 2.129645 4.305492 5.013002 0.000000 10 H 1.089159 2.457943 4.305492 2.493108 0.000000 11 C 3.674816 5.305059 4.658435 2.638111 4.573374 12 H 4.601777 6.004261 4.925663 3.719284 5.562160 13 H 4.045352 5.937884 5.614202 2.439485 4.766764 14 C 4.218129 4.573374 2.638111 4.658435 5.305059 15 H 4.878809 4.766764 2.439485 5.614202 5.937883 16 H 4.920389 5.562160 3.719284 4.925664 6.004261 17 S 5.033595 5.869437 4.873733 4.873731 5.869437 18 O 5.152568 5.809095 5.224312 5.224312 5.809095 19 O 6.092169 6.995934 5.677876 5.677876 6.995934 11 12 13 14 15 11 C 0.000000 12 H 1.081192 0.000000 13 H 1.079955 1.799554 0.000000 14 C 2.940631 2.699387 4.020524 0.000000 15 H 4.020524 3.721458 5.100372 1.079955 0.000000 16 H 2.699387 2.080408 3.721458 1.081192 1.799554 17 S 3.622227 3.577812 4.181174 3.622227 4.181175 18 O 4.631663 4.806381 5.083963 4.631662 5.083961 19 O 3.846987 3.419900 4.373082 3.846985 4.373080 16 17 18 19 16 H 0.000000 17 S 3.577811 0.000000 18 O 4.806379 1.405052 0.000000 19 O 3.419897 1.406266 2.630933 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): 1.4173992 0.5715473 0.5453892 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 321.5396861301 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000574 0.000137 0.000000 Rot= 1.000000 0.000000 0.000000 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132205552306E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.45D-05 Max=8.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.22D-07 Max=6.09D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=1.09D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.42D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.91D-09 Max=7.58D-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 -0.000006971 0.000001851 -0.000002736 2 6 -0.000073338 0.000023371 0.000004331 3 6 -0.000144126 0.000035957 -0.000003043 4 6 -0.000144151 0.000035952 0.000003031 5 6 -0.000073347 0.000023365 -0.000004331 6 6 -0.000006960 0.000001851 0.000002739 7 1 0.000003456 -0.000003009 0.000000620 8 1 -0.000006583 0.000001895 0.000000463 9 1 -0.000006590 0.000001893 -0.000000463 10 1 0.000003453 -0.000003011 -0.000000619 11 6 -0.000204031 0.000053158 -0.000003800 12 1 -0.000020926 0.000006907 0.000000117 13 1 -0.000017562 0.000004229 -0.000000264 14 6 -0.000204045 0.000053160 0.000003792 15 1 -0.000017558 0.000004216 0.000000266 16 1 -0.000020936 0.000006909 -0.000000103 17 16 0.000549286 -0.000041879 0.000000000 18 8 0.000384156 -0.000310654 -0.000000003 19 8 0.000006773 0.000103839 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549286 RMS 0.000111233 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 = 0.015183859 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43606 # 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 -0.765245 2.816272 -0.729152 2 6 0 -1.015636 1.685494 -1.416370 3 6 0 -1.298314 0.405514 -0.743955 4 6 0 -1.298315 0.405514 0.743955 5 6 0 -1.015637 1.685494 1.416370 6 6 0 -0.765246 2.816272 0.729152 7 1 0 -0.556095 3.761098 -1.228965 8 1 0 -1.021538 1.671381 -2.506489 9 1 0 -1.021540 1.671381 2.506489 10 1 0 -0.556096 3.761099 1.228965 11 6 0 -1.538890 -0.698917 1.470272 12 1 0 -1.754744 -1.667038 1.040005 13 1 0 -1.545238 -0.710929 2.550128 14 6 0 -1.538890 -0.698917 -1.470272 15 1 0 -1.545237 -0.710929 -2.550128 16 1 0 -1.754745 -1.667038 -1.040005 17 16 0 1.689528 -1.524587 0.000001 18 8 0 2.881400 -0.780431 -0.000001 19 8 0 1.285419 -2.871564 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346708 0.000000 3 C 2.469035 1.473227 0.000000 4 C 2.875057 2.526907 1.487909 0.000000 5 C 2.438158 2.832740 2.526907 1.473227 0.000000 6 C 1.458303 2.438158 2.875058 2.469035 1.346708 7 H 1.089153 2.134112 3.470745 3.962732 3.393686 8 H 2.129645 1.090226 2.187590 3.499201 3.922888 9 H 3.441777 3.922888 3.499201 2.187590 1.090226 10 H 2.184184 3.393686 3.962732 3.470745 2.134112 11 C 4.218121 3.780465 2.486050 1.343571 2.441745 12 H 4.920273 4.221319 2.772420 2.142766 3.453607 13 H 4.878853 4.664378 3.486889 2.137681 2.703466 14 C 3.674825 2.441745 1.343571 2.486050 3.780465 15 H 4.045428 2.703466 2.137681 3.486889 4.664378 16 H 4.601717 3.453607 2.142766 2.772420 4.221318 17 S 5.039903 4.430422 3.634001 3.634001 4.430422 18 O 5.173582 4.824291 4.407941 4.407942 4.824292 19 O 6.090021 5.297900 4.238914 4.238914 5.297901 6 7 8 9 10 6 C 0.000000 7 H 2.184184 0.000000 8 H 3.441777 2.493115 0.000000 9 H 2.129645 4.305481 5.012977 0.000000 10 H 1.089153 2.457930 4.305481 2.493115 0.000000 11 C 3.674825 5.305045 4.658389 2.638126 4.573385 12 H 4.601717 6.004136 4.925469 3.719301 5.562116 13 H 4.045428 5.937927 5.614181 2.439583 4.766855 14 C 4.218121 4.573385 2.638126 4.658389 5.305045 15 H 4.878853 4.766855 2.439583 5.614181 5.937927 16 H 4.920273 5.562116 3.719302 4.925469 6.004136 17 S 5.039903 5.872959 4.883296 4.883296 5.872959 18 O 5.173583 5.826853 5.246598 5.246600 5.826854 19 O 6.090022 6.992406 5.678282 5.678284 6.992407 11 12 13 14 15 11 C 0.000000 12 H 1.081194 0.000000 13 H 1.079941 1.799585 0.000000 14 C 2.940544 2.699138 4.020423 0.000000 15 H 4.020423 3.721168 5.100256 1.079941 0.000000 16 H 2.699137 2.080010 3.721168 1.081194 1.799585 17 S 3.642267 3.600682 4.198678 3.642268 4.198679 18 O 4.659111 4.833375 5.109121 4.659110 5.109119 19 O 3.854714 3.431485 4.379968 3.854713 4.379967 16 17 18 19 16 H 0.000000 17 S 3.600683 0.000000 18 O 4.833376 1.405107 0.000000 19 O 3.431485 1.406291 2.630589 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): 1.4117639 0.5694977 0.5426852 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 321.2988088821 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000569 0.000138 0.000000 Rot= 1.000000 0.000000 0.000000 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132672034145E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=6.30D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.42D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.17D-07 Max=6.05D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=1.11D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.42D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.55D-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 -0.000010189 0.000002625 -0.000002518 2 6 -0.000069619 0.000022290 0.000003989 3 6 -0.000132995 0.000033702 -0.000002801 4 6 -0.000132972 0.000033706 0.000002811 5 6 -0.000069611 0.000022296 -0.000003989 6 6 -0.000010200 0.000002625 0.000002515 7 1 0.000002739 -0.000002677 0.000000568 8 1 -0.000006232 0.000001809 0.000000429 9 1 -0.000006226 0.000001810 -0.000000429 10 1 0.000002740 -0.000002675 -0.000000568 11 6 -0.000186540 0.000049365 -0.000003454 12 1 -0.000019070 0.000006384 0.000000110 13 1 -0.000016048 0.000003920 -0.000000242 14 6 -0.000186523 0.000049361 0.000003461 15 1 -0.000016050 0.000003932 0.000000241 16 1 -0.000019062 0.000006382 -0.000000123 17 16 0.000518267 -0.000040353 0.000000011 18 8 0.000356347 -0.000302428 -0.000000002 19 8 0.000001243 0.000107925 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518267 RMS 0.000104704 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 = 0.016972225 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.68036 # 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 -0.765899 2.816708 -0.729151 2 6 0 -1.019743 1.686694 -1.416360 3 6 0 -1.305994 0.407506 -0.743941 4 6 0 -1.305994 0.407506 0.743941 5 6 0 -1.019742 1.686694 1.416360 6 6 0 -0.765898 2.816708 0.729151 7 1 0 -0.554027 3.760924 -1.228958 8 1 0 -1.025922 1.672642 -2.506476 9 1 0 -1.025921 1.672642 2.506476 10 1 0 -0.554027 3.760924 1.228958 11 6 0 -1.549697 -0.696247 1.470231 12 1 0 -1.767793 -1.663802 1.039815 13 1 0 -1.556214 -0.708306 2.550072 14 6 0 -1.549696 -0.696248 -1.470231 15 1 0 -1.556212 -0.708305 -2.550072 16 1 0 -1.767791 -1.663802 -1.039815 17 16 0 1.700228 -1.525232 0.000001 18 8 0 2.899117 -0.792330 -0.000001 19 8 0 1.284512 -2.868699 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346709 0.000000 3 C 2.469043 1.473230 0.000000 4 C 2.875058 2.526888 1.487883 0.000000 5 C 2.438152 2.832721 2.526888 1.473230 0.000000 6 C 1.458301 2.438152 2.875058 2.469043 1.346709 7 H 1.089147 2.134114 3.470750 3.962726 3.393675 8 H 2.129645 1.090224 2.187587 3.499175 3.922867 9 H 3.441770 3.922867 3.499175 2.187587 1.090224 10 H 2.184176 3.393675 3.962726 3.470750 2.134114 11 C 4.218113 3.780433 2.486006 1.343563 2.441754 12 H 4.920163 4.221161 2.772249 2.142689 3.453576 13 H 4.878895 4.664377 3.486857 2.137698 2.703540 14 C 3.674833 2.441754 1.343563 2.486006 3.780433 15 H 4.045500 2.703539 2.137698 3.486857 4.664377 16 H 4.601660 3.453576 2.142689 2.772249 4.221161 17 S 5.046374 4.440810 3.650521 3.650520 4.440809 18 O 5.195109 4.848618 4.435765 4.435765 4.848618 19 O 6.087668 5.297855 4.242368 4.242369 5.297855 6 7 8 9 10 6 C 0.000000 7 H 2.184176 0.000000 8 H 3.441770 2.493122 0.000000 9 H 2.129645 4.305471 5.012953 0.000000 10 H 1.089147 2.457916 4.305471 2.493122 0.000000 11 C 3.674833 5.305031 4.658345 2.638140 4.573396 12 H 4.601660 6.004016 4.925283 3.719318 5.562073 13 H 4.045500 5.937968 5.614161 2.439676 4.766942 14 C 4.218113 4.573396 2.638139 4.658345 5.305031 15 H 4.878895 4.766941 2.439676 5.614161 5.937968 16 H 4.920163 5.562073 3.719318 4.925283 6.004016 17 S 5.046373 5.876688 4.892926 4.892924 5.876687 18 O 5.195109 5.845225 5.269197 5.269197 5.845225 19 O 6.087668 6.988738 5.678406 5.678407 6.988738 11 12 13 14 15 11 C 0.000000 12 H 1.081197 0.000000 13 H 1.079928 1.799616 0.000000 14 C 2.940463 2.698900 4.020327 0.000000 15 H 4.020327 3.720891 5.100145 1.079928 0.000000 16 H 2.698900 2.079630 3.720891 1.081197 1.799616 17 S 3.662077 3.623201 4.215999 3.662077 4.215999 18 O 4.686444 4.860116 5.134190 4.686443 5.134188 19 O 3.861848 3.442319 4.386331 3.861846 4.386329 16 17 18 19 16 H 0.000000 17 S 3.623200 0.000000 18 O 4.860114 1.405162 0.000000 19 O 3.442316 1.406315 2.630258 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): 1.4063729 0.5674267 0.5400050 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 321.0619141826 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000562 0.000139 0.000000 Rot= 1.000000 0.000000 0.000000 0.000042 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133108500387E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-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=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.39D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.12D-07 Max=5.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=1.11D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.41D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.85D-09 Max=7.51D-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 -0.000013306 0.000003491 -0.000002288 2 6 -0.000065936 0.000021277 0.000003628 3 6 -0.000122078 0.000031494 -0.000002563 4 6 -0.000122094 0.000031491 0.000002559 5 6 -0.000065938 0.000021270 -0.000003628 6 6 -0.000013298 0.000003491 0.000002290 7 1 0.000002048 -0.000002322 0.000000514 8 1 -0.000005890 0.000001733 0.000000390 9 1 -0.000005892 0.000001731 -0.000000390 10 1 0.000002048 -0.000002323 -0.000000514 11 6 -0.000169482 0.000045589 -0.000003114 12 1 -0.000017248 0.000005848 0.000000118 13 1 -0.000014581 0.000003635 -0.000000217 14 6 -0.000169487 0.000045589 0.000003108 15 1 -0.000014579 0.000003628 0.000000217 16 1 -0.000017252 0.000005848 -0.000000111 17 16 0.000487970 -0.000039230 0.000000005 18 8 0.000328667 -0.000294313 -0.000000003 19 8 -0.000003675 0.000112074 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487970 RMS 0.000098366 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 = 0.019094688 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 = 13.92466 # 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 -0.766800 2.817210 -0.729149 2 6 0 -1.023906 1.687927 -1.416351 3 6 0 -1.313529 0.409496 -0.743928 4 6 0 -1.313529 0.409496 0.743928 5 6 0 -1.023906 1.687927 1.416351 6 6 0 -0.766800 2.817210 0.729150 7 1 0 -0.552362 3.760841 -1.228951 8 1 0 -1.030354 1.673935 -2.506464 9 1 0 -1.030355 1.673935 2.506464 10 1 0 -0.552362 3.760841 1.228951 11 6 0 -1.560184 -0.693609 1.470193 12 1 0 -1.780384 -1.660627 1.039633 13 1 0 -1.566860 -0.705711 2.550020 14 6 0 -1.560183 -0.693609 -1.470193 15 1 0 -1.566859 -0.705711 -2.550020 16 1 0 -1.780383 -1.660627 -1.039633 17 16 0 1.710931 -1.525863 0.000001 18 8 0 2.916925 -0.804608 -0.000001 19 8 0 1.283230 -2.865587 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346711 0.000000 3 C 2.469052 1.473234 0.000000 4 C 2.875058 2.526870 1.487857 0.000000 5 C 2.438146 2.832701 2.526870 1.473234 0.000000 6 C 1.458299 2.438146 2.875058 2.469052 1.346711 7 H 1.089140 2.134115 3.470755 3.962720 3.393664 8 H 2.129644 1.090222 2.187584 3.499149 3.922845 9 H 3.441763 3.922845 3.499149 2.187584 1.090222 10 H 2.184167 3.393664 3.962720 3.470755 2.134115 11 C 4.218105 3.780402 2.485963 1.343555 2.441762 12 H 4.920057 4.221010 2.772084 2.142616 3.453547 13 H 4.878936 4.664375 3.486827 2.137716 2.703610 14 C 3.674840 2.441762 1.343555 2.485963 3.780402 15 H 4.045570 2.703610 2.137716 3.486827 4.664375 16 H 4.601605 3.453547 2.142616 2.772084 4.221010 17 S 5.053028 4.451273 3.666934 3.666933 4.451272 18 O 5.217188 4.873287 4.463655 4.463656 4.873288 19 O 6.085102 5.297491 4.245322 4.245322 5.297492 6 7 8 9 10 6 C 0.000000 7 H 2.184167 0.000000 8 H 3.441763 2.493129 0.000000 9 H 2.129644 4.305460 5.012928 0.000000 10 H 1.089140 2.457903 4.305460 2.493129 0.000000 11 C 3.674840 5.305018 4.658303 2.638151 4.573405 12 H 4.601605 6.003901 4.925104 3.719333 5.562032 13 H 4.045570 5.938007 5.614141 2.439764 4.767024 14 C 4.218105 4.573405 2.638151 4.658303 5.305018 15 H 4.878936 4.767024 2.439764 5.614141 5.938007 16 H 4.920057 5.562032 3.719333 4.925104 6.003901 17 S 5.053027 5.880652 4.902623 4.902622 5.880651 18 O 5.217188 5.864265 5.292121 5.292122 5.864265 19 O 6.085102 6.984932 5.678229 5.678231 6.984933 11 12 13 14 15 11 C 0.000000 12 H 1.081200 0.000000 13 H 1.079915 1.799646 0.000000 14 C 2.940386 2.698673 4.020237 0.000000 15 H 4.020237 3.720626 5.100040 1.079915 0.000000 16 H 2.698673 2.079265 3.720626 1.081200 1.799646 17 S 3.681617 3.645309 4.233103 3.681618 4.233103 18 O 4.713629 4.886545 5.159140 4.713628 5.159137 19 O 3.868329 3.452318 4.392117 3.868327 4.392114 16 17 18 19 16 H 0.000000 17 S 3.645309 0.000000 18 O 4.886544 1.405215 0.000000 19 O 3.452316 1.406339 2.629942 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): 1.4012399 0.5653339 0.5373500 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 320.8292698077 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000555 0.000140 0.000000 Rot= 1.000000 0.000000 0.000000 0.000039 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133515836542E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-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=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.37D-05 Max=8.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.07D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=1.12D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.41D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.48D-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 -0.000016259 0.000004450 -0.000002048 2 6 -0.000062387 0.000020303 0.000003246 3 6 -0.000111490 0.000029347 -0.000002298 4 6 -0.000111486 0.000029349 0.000002298 5 6 -0.000062386 0.000020305 -0.000003246 6 6 -0.000016261 0.000004450 0.000002048 7 1 0.000001393 -0.000001951 0.000000456 8 1 -0.000005549 0.000001658 0.000000351 9 1 -0.000005548 0.000001658 -0.000000352 10 1 0.000001393 -0.000001950 -0.000000456 11 6 -0.000152948 0.000041852 -0.000002753 12 1 -0.000015490 0.000005305 0.000000111 13 1 -0.000013149 0.000003340 -0.000000192 14 6 -0.000152944 0.000041852 0.000002755 15 1 -0.000013150 0.000003341 0.000000192 16 1 -0.000015489 0.000005305 -0.000000113 17 16 0.000458503 -0.000038545 0.000000003 18 8 0.000301155 -0.000286353 -0.000000002 19 8 -0.000007908 0.000116286 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458503 RMS 0.000092250 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 = 0.021617799 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 = 14.16896 # 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 -0.767974 2.817789 -0.729148 2 6 0 -1.028133 1.689199 -1.416341 3 6 0 -1.320901 0.411483 -0.743916 4 6 0 -1.320901 0.411483 0.743916 5 6 0 -1.028133 1.689199 1.416341 6 6 0 -0.767974 2.817789 0.729148 7 1 0 -0.551145 3.760869 -1.228945 8 1 0 -1.034841 1.675266 -2.506451 9 1 0 -1.034841 1.675266 2.506451 10 1 0 -0.551144 3.760869 1.228945 11 6 0 -1.570313 -0.691008 1.470158 12 1 0 -1.792463 -1.657524 1.039459 13 1 0 -1.577139 -0.703153 2.549970 14 6 0 -1.570312 -0.691008 -1.470158 15 1 0 -1.577138 -0.703153 -2.549970 16 1 0 -1.792461 -1.657524 -1.039459 17 16 0 1.721629 -1.526481 0.000001 18 8 0 2.934819 -0.817293 -0.000001 19 8 0 1.281545 -2.862214 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346712 0.000000 3 C 2.469060 1.473237 0.000000 4 C 2.875058 2.526852 1.487831 0.000000 5 C 2.438139 2.832682 2.526852 1.473237 0.000000 6 C 1.458296 2.438139 2.875058 2.469060 1.346712 7 H 1.089133 2.134117 3.470759 3.962713 3.393652 8 H 2.129644 1.090220 2.187581 3.499123 3.922823 9 H 3.441756 3.922823 3.499123 2.187581 1.090220 10 H 2.184157 3.393652 3.962713 3.470759 2.134117 11 C 4.218098 3.780373 2.485923 1.343547 2.441770 12 H 4.919956 4.220865 2.771927 2.142546 3.453519 13 H 4.878976 4.664374 3.486797 2.137734 2.703677 14 C 3.674847 2.441770 1.343547 2.485923 3.780373 15 H 4.045637 2.703677 2.137734 3.486797 4.664374 16 H 4.601553 3.453519 2.142546 2.771927 4.220865 17 S 5.059888 4.461818 3.683219 3.683219 4.461817 18 O 5.239862 4.898317 4.491597 4.491598 4.898317 19 O 6.082320 5.296790 4.247731 4.247732 5.296791 6 7 8 9 10 6 C 0.000000 7 H 2.184157 0.000000 8 H 3.441756 2.493136 0.000000 9 H 2.129644 4.305449 5.012903 0.000000 10 H 1.089133 2.457889 4.305449 2.493136 0.000000 11 C 3.674847 5.305004 4.658262 2.638160 4.573412 12 H 4.601553 6.003791 4.924932 3.719347 5.561992 13 H 4.045637 5.938043 5.614122 2.439848 4.767103 14 C 4.218098 4.573412 2.638160 4.658262 5.305004 15 H 4.878976 4.767103 2.439848 5.614122 5.938043 16 H 4.919956 5.561992 3.719347 4.924932 6.003791 17 S 5.059888 5.884886 4.912394 4.912393 5.884885 18 O 5.239862 5.884030 5.315387 5.315388 5.884030 19 O 6.082320 6.980994 5.677733 5.677734 6.980995 11 12 13 14 15 11 C 0.000000 12 H 1.081205 0.000000 13 H 1.079903 1.799676 0.000000 14 C 2.940315 2.698458 4.020152 0.000000 15 H 4.020152 3.720375 5.099941 1.079903 0.000000 16 H 2.698458 2.078917 3.720375 1.081205 1.799676 17 S 3.700846 3.666945 4.249951 3.700846 4.249952 18 O 4.740625 4.912601 5.183931 4.740624 5.183929 19 O 3.874093 3.461398 4.397269 3.874091 4.397266 16 17 18 19 16 H 0.000000 17 S 3.666945 0.000000 18 O 4.912600 1.405267 0.000000 19 O 3.461396 1.406363 2.629642 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): 1.3963805 0.5632189 0.5347220 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 320.6011813786 Hartrees. Integral buffers will 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\cheletropic sym break TS IRC.chk" B after Tr= -0.000546 0.000141 0.000000 Rot= 1.000000 0.000000 0.000000 0.000036 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133895038250E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=1.13D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.40D-08 Max=3.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.79D-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 -0.000019081 0.000005493 -0.000001792 2 6 -0.000058927 0.000019394 0.000002846 3 6 -0.000101232 0.000027284 -0.000002018 4 6 -0.000101236 0.000027283 0.000002016 5 6 -0.000058928 0.000019393 -0.000002846 6 6 -0.000019079 0.000005493 0.000001792 7 1 0.000000767 -0.000001563 0.000000396 8 1 -0.000005220 0.000001590 0.000000310 9 1 -0.000005221 0.000001590 -0.000000310 10 1 0.000000767 -0.000001564 -0.000000396 11 6 -0.000136956 0.000038170 -0.000002391 12 1 -0.000013786 0.000004757 0.000000104 13 1 -0.000011774 0.000003056 -0.000000167 14 6 -0.000136957 0.000038170 0.000002390 15 1 -0.000011773 0.000003054 0.000000167 16 1 -0.000013787 0.000004757 -0.000000102 17 16 0.000429965 -0.000038331 0.000000005 18 8 0.000273866 -0.000278580 -0.000000003 19 8 -0.000011408 0.000120555 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429965 RMS 0.000086384 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 = 0.024616032 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 = 14.41325 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 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 -14.41325 2 -0.01735 -14.16896 3 -0.01731 -13.92466 4 -0.01727 -13.68036 5 -0.01722 -13.43606 6 -0.01717 -13.19175 7 -0.01712 -12.94745 8 -0.01706 -12.70314 9 -0.01700 -12.45883 10 -0.01694 -12.21453 11 -0.01688 -11.97022 12 -0.01681 -11.72591 13 -0.01673 -11.48160 14 -0.01666 -11.23729 15 -0.01658 -10.99298 16 -0.01650 -10.74867 17 -0.01641 -10.50436 18 -0.01632 -10.26004 19 -0.01623 -10.01573 20 -0.01614 -9.77142 21 -0.01604 -9.52711 22 -0.01593 -9.28280 23 -0.01583 -9.03849 24 -0.01572 -8.79418 25 -0.01560 -8.54987 26 -0.01549 -8.30556 27 -0.01536 -8.06125 28 -0.01523 -7.81694 29 -0.01510 -7.57263 30 -0.01495 -7.32832 31 -0.01480 -7.08401 32 -0.01464 -6.83970 33 -0.01447 -6.59539 34 -0.01429 -6.35108 35 -0.01409 -6.10678 36 -0.01388 -5.86247 37 -0.01366 -5.61816 38 -0.01341 -5.37385 39 -0.01315 -5.12955 40 -0.01286 -4.88525 41 -0.01255 -4.64096 42 -0.01221 -4.39668 43 -0.01184 -4.15241 44 -0.01143 -3.90815 45 -0.01098 -3.66389 46 -0.01049 -3.41964 47 -0.00995 -3.17539 48 -0.00935 -2.93115 49 -0.00869 -2.68690 50 -0.00797 -2.44265 51 -0.00718 -2.19839 52 -0.00634 -1.95413 53 -0.00543 -1.70986 54 -0.00448 -1.46558 55 -0.00351 -1.22130 56 -0.00254 -0.97702 57 -0.00162 -0.73275 58 -0.00082 -0.48849 59 -0.00023 -0.24426 60 0.00000 0.00000 61 -0.00030 0.24427 62 -0.00137 0.48849 63 -0.00339 0.73276 64 -0.00647 0.97704 65 -0.01052 1.22133 66 -0.01535 1.46561 67 -0.02076 1.70989 68 -0.02654 1.95416 69 -0.03251 2.19844 70 -0.03853 2.44272 71 -0.04447 2.68700 72 -0.05023 2.93128 73 -0.05571 3.17555 74 -0.06082 3.41982 75 -0.06548 3.66406 76 -0.06964 3.90827 77 -0.07325 4.15242 78 -0.07630 4.39644 79 -0.07884 4.64032 80 -0.08093 4.88410 81 -0.08267 5.12794 82 -0.08414 5.37192 83 -0.08540 5.61598 84 -0.08648 5.86002 85 -0.08741 6.10401 86 -0.08822 6.34796 87 -0.08895 6.59194 88 -0.08963 6.83600 89 -0.09026 7.08014 90 -0.09087 7.32436 91 -0.09145 7.56861 92 -0.09202 7.81290 93 -0.09257 8.05719 94 -0.09310 8.30150 95 -0.09362 8.54580 96 -0.09413 8.79011 97 -0.09462 9.03442 98 -0.09510 9.27873 99 -0.09556 9.52304 100 -0.09601 9.76735 101 -0.09645 10.01165 102 -0.09687 10.25596 103 -0.09729 10.50027 104 -0.09768 10.74458 105 -0.09807 10.98889 106 -0.09845 11.23320 107 -0.09881 11.47752 108 -0.09916 11.72183 109 -0.09950 11.96614 110 -0.09983 12.21045 111 -0.10014 12.45476 112 -0.10045 12.69907 113 -0.10075 12.94338 114 -0.10103 13.18769 115 -0.10130 13.43200 116 -0.10157 13.67631 117 -0.10182 13.92062 118 -0.10207 14.16493 119 -0.10230 14.40924 120 -0.10253 14.65355 121 -0.10274 14.89786 122 -0.10295 15.14217 123 -0.10314 15.38648 124 -0.10333 15.63079 125 -0.10351 15.87510 126 -0.10369 16.11941 127 -0.10385 16.36372 128 -0.10401 16.60803 129 -0.10415 16.85234 130 -0.10429 17.09665 131 -0.10443 17.34096 132 -0.10455 17.58527 133 -0.10467 17.82958 134 -0.10478 18.07389 135 -0.10488 18.31820 136 -0.10498 18.56251 137 -0.10507 18.80682 138 -0.10515 19.05113 139 -0.10523 19.29544 140 -0.10530 19.53976 141 -0.10536 19.78407 142 -0.10541 20.02838 143 -0.10547 20.27269 144 -0.10551 20.51701 145 -0.10555 20.76132 -------------------------------------------------------------------------- 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 -0.767974 2.817789 -0.729148 2 6 0 -1.028133 1.689199 -1.416341 3 6 0 -1.320901 0.411483 -0.743916 4 6 0 -1.320901 0.411483 0.743916 5 6 0 -1.028133 1.689199 1.416341 6 6 0 -0.767974 2.817789 0.729148 7 1 0 -0.551145 3.760869 -1.228945 8 1 0 -1.034841 1.675266 -2.506451 9 1 0 -1.034841 1.675266 2.506451 10 1 0 -0.551144 3.760869 1.228945 11 6 0 -1.570313 -0.691008 1.470158 12 1 0 -1.792463 -1.657524 1.039459 13 1 0 -1.577139 -0.703153 2.549970 14 6 0 -1.570312 -0.691008 -1.470158 15 1 0 -1.577138 -0.703153 -2.549970 16 1 0 -1.792461 -1.657524 -1.039459 17 16 0 1.721629 -1.526481 0.000001 18 8 0 2.934819 -0.817293 -0.000001 19 8 0 1.281545 -2.862214 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346712 0.000000 3 C 2.469060 1.473237 0.000000 4 C 2.875058 2.526852 1.487831 0.000000 5 C 2.438139 2.832682 2.526852 1.473237 0.000000 6 C 1.458296 2.438139 2.875058 2.469060 1.346712 7 H 1.089133 2.134117 3.470759 3.962713 3.393652 8 H 2.129644 1.090220 2.187581 3.499123 3.922823 9 H 3.441756 3.922823 3.499123 2.187581 1.090220 10 H 2.184157 3.393652 3.962713 3.470759 2.134117 11 C 4.218098 3.780373 2.485923 1.343547 2.441770 12 H 4.919956 4.220865 2.771927 2.142546 3.453519 13 H 4.878976 4.664374 3.486797 2.137734 2.703677 14 C 3.674847 2.441770 1.343547 2.485923 3.780373 15 H 4.045637 2.703677 2.137734 3.486797 4.664374 16 H 4.601553 3.453519 2.142546 2.771927 4.220865 17 S 5.059888 4.461818 3.683219 3.683219 4.461817 18 O 5.239862 4.898317 4.491597 4.491598 4.898317 19 O 6.082320 5.296790 4.247731 4.247732 5.296791 6 7 8 9 10 6 C 0.000000 7 H 2.184157 0.000000 8 H 3.441756 2.493136 0.000000 9 H 2.129644 4.305449 5.012903 0.000000 10 H 1.089133 2.457889 4.305449 2.493136 0.000000 11 C 3.674847 5.305004 4.658262 2.638160 4.573412 12 H 4.601553 6.003791 4.924932 3.719347 5.561992 13 H 4.045637 5.938043 5.614122 2.439848 4.767103 14 C 4.218098 4.573412 2.638160 4.658262 5.305004 15 H 4.878976 4.767103 2.439848 5.614122 5.938043 16 H 4.919956 5.561992 3.719347 4.924932 6.003791 17 S 5.059888 5.884886 4.912394 4.912393 5.884885 18 O 5.239862 5.884030 5.315387 5.315388 5.884030 19 O 6.082320 6.980994 5.677733 5.677734 6.980995 11 12 13 14 15 11 C 0.000000 12 H 1.081205 0.000000 13 H 1.079903 1.799676 0.000000 14 C 2.940315 2.698458 4.020152 0.000000 15 H 4.020152 3.720375 5.099941 1.079903 0.000000 16 H 2.698458 2.078917 3.720375 1.081205 1.799676 17 S 3.700846 3.666945 4.249951 3.700846 4.249952 18 O 4.740625 4.912601 5.183931 4.740624 5.183929 19 O 3.874093 3.461398 4.397269 3.874091 4.397266 16 17 18 19 16 H 0.000000 17 S 3.666945 0.000000 18 O 4.912600 1.405267 0.000000 19 O 3.461396 1.406363 2.629642 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): 1.3963805 0.5632189 0.5347220 ********************************************************************** 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 -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13851 0.14948 Alpha virt. eigenvalues -- 0.16351 0.18497 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21539 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 4.133032 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174329 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.946355 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.946355 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174329 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.133031 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851642 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847566 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847566 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851642 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.369078 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836006 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.841572 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.369078 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841572 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836006 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.856726 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.567730 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 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.576386 Mulliken charges: 1 1 C -0.133032 2 C -0.174329 3 C 0.053645 4 C 0.053645 5 C -0.174329 6 C -0.133031 7 H 0.148358 8 H 0.152434 9 H 0.152434 10 H 0.148358 11 C -0.369078 12 H 0.163994 13 H 0.158428 14 C -0.369078 15 H 0.158428 16 H 0.163994 17 S 1.143274 18 O -0.567730 19 O -0.576386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015327 2 C -0.021895 3 C 0.053645 4 C 0.053645 5 C -0.021895 6 C 0.015327 11 C -0.046656 14 C -0.046656 17 S 1.143274 18 O -0.567730 19 O -0.576386 APT charges: 1 1 C -0.133032 2 C -0.174329 3 C 0.053645 4 C 0.053645 5 C -0.174329 6 C -0.133031 7 H 0.148358 8 H 0.152434 9 H 0.152434 10 H 0.148358 11 C -0.369078 12 H 0.163994 13 H 0.158428 14 C -0.369078 15 H 0.158428 16 H 0.163994 17 S 1.143274 18 O -0.567730 19 O -0.576386 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015327 2 C -0.021895 3 C 0.053645 4 C 0.053645 5 C -0.021895 6 C 0.015327 11 C -0.046656 14 C -0.046656 17 S 1.143274 18 O -0.567730 19 O -0.576386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1140 Y= 0.8186 Z= 0.0000 Tot= 1.3824 N-N= 3.206011813786D+02 E-N=-5.697950913730D+02 KE=-3.403485013228D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.497 37.478 119.969 0.000 0.000 71.862 This type of calculation cannot be archived. I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. Job cpu time: 0 days 0 hours 6 minutes 50.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 24 15:12:05 2017.