Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10116. 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\DA endo TS IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.51561 -1.17097 -0.23118 C -1.42787 -1.40192 0.54139 C -0.48968 -0.33516 0.88071 C -0.76275 0.99858 0.35236 C -1.93585 1.17364 -0.49839 C -2.77859 0.14902 -0.76692 H -3.21964 -1.96625 -0.47657 H -1.21494 -2.39382 0.93892 H -2.10994 2.17181 -0.90121 H -3.66161 0.27915 -1.38877 O 1.76731 1.13226 -0.44905 C 0.12929 2.02192 0.52464 H 0.05794 2.9496 -0.03015 H 0.88662 2.04203 1.30071 C 0.67834 -0.62052 1.54625 H 1.24499 0.12955 2.08546 H 0.90995 -1.62701 1.87118 S 2.0655 -0.27961 -0.28937 O 1.81705 -1.38209 -1.15881 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 -2.515609 -1.170973 -0.231179 2 6 0 -1.427868 -1.401924 0.541389 3 6 0 -0.489681 -0.335162 0.880706 4 6 0 -0.762745 0.998578 0.352358 5 6 0 -1.935854 1.173640 -0.498386 6 6 0 -2.778593 0.149016 -0.766924 7 1 0 -3.219643 -1.966251 -0.476566 8 1 0 -1.214939 -2.393823 0.938915 9 1 0 -2.109942 2.171806 -0.901213 10 1 0 -3.661610 0.279150 -1.388770 11 8 0 1.767313 1.132257 -0.449050 12 6 0 0.129292 2.021916 0.524642 13 1 0 0.057937 2.949604 -0.030153 14 1 0 0.886616 2.042030 1.300708 15 6 0 0.678337 -0.620520 1.546249 16 1 0 1.244991 0.129554 2.085460 17 1 0 0.909954 -1.627010 1.871180 18 16 0 2.065502 -0.279613 -0.289365 19 8 0 1.817054 -1.382092 -1.158805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457489 1.460586 0.000000 4 C 2.849561 2.498106 1.460335 0.000000 5 C 2.429964 2.823599 2.503956 1.459656 0.000000 6 C 1.448639 2.437531 2.861509 2.457273 1.353579 7 H 1.090113 2.136622 3.457648 3.938740 3.392271 8 H 2.134531 1.089601 2.183454 3.472307 3.913099 9 H 3.433319 3.913805 3.476402 2.182394 1.090372 10 H 2.180870 3.397223 3.948295 3.457242 2.138020 11 O 4.867829 4.196692 3.002597 2.657314 3.703727 12 C 4.214417 3.761344 2.462869 1.368442 2.455807 13 H 4.862377 4.633581 3.452425 2.150892 2.710810 14 H 4.923942 4.218320 2.778783 2.169920 3.457915 15 C 3.696423 2.460983 1.374279 2.474585 3.772736 16 H 4.604378 3.445832 2.162517 2.791030 4.228966 17 H 4.045042 2.698966 2.146832 3.463879 4.642963 18 S 4.667385 3.762096 2.810892 3.169316 4.262216 19 O 4.435880 3.663410 3.252183 3.821854 4.588272 6 7 8 9 10 6 C 0.000000 7 H 2.180181 0.000000 8 H 3.438158 2.491032 0.000000 9 H 2.134668 4.305262 5.003206 0.000000 10 H 1.087817 2.463590 4.306867 2.495502 0.000000 11 O 4.661874 5.871221 4.822190 4.039582 5.575309 12 C 3.692112 5.303137 4.634364 2.658890 4.590133 13 H 4.053644 5.925154 5.577770 2.462400 4.776211 14 H 4.614365 6.007194 4.921811 3.720841 5.570224 15 C 4.230050 4.593149 2.664198 4.643453 5.315908 16 H 4.932109 5.557817 3.705840 4.934226 6.013933 17 H 4.870240 4.762412 2.443827 5.589002 5.929580 18 S 4.886414 5.550905 4.091436 4.880384 5.858389 19 O 4.859818 5.116152 3.823220 5.302626 5.729605 11 12 13 14 15 11 O 0.000000 12 C 2.103017 0.000000 13 H 2.529860 1.083279 0.000000 14 H 2.159854 1.084538 1.811516 0.000000 15 C 2.870421 2.885758 3.951674 2.681948 0.000000 16 H 2.775243 2.694804 3.719892 2.098055 1.083723 17 H 3.705683 3.967021 5.028558 3.713198 1.082704 18 S 1.451824 3.115855 3.811214 3.050923 2.325924 19 O 2.613078 4.155695 4.809567 4.317352 3.032159 16 17 18 19 16 H 0.000000 17 H 1.801023 0.000000 18 S 2.545673 2.796198 0.000000 19 O 3.624581 3.172322 1.425872 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): 1.6575048 0.8107513 0.6888731 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0620636032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540825148943E-02 A.U. after 22 cycles NFock= 21 Conv=0.97D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058300 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243015 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808448 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141888 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079288 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209048 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 0.857452 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838216 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856481 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846398 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.645447 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.101522 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852580 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848860 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.529613 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826673 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826409 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808469 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 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.621893 Mulliken charges: 1 1 C -0.058300 2 C -0.243015 3 C 0.191552 4 C -0.141888 5 C -0.079288 6 C -0.209048 7 H 0.142548 8 H 0.161784 9 H 0.143519 10 H 0.153602 11 O -0.645447 12 C -0.101522 13 H 0.147420 14 H 0.151140 15 C -0.529613 16 H 0.173327 17 H 0.173591 18 S 1.191531 19 O -0.621893 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084248 2 C -0.081231 3 C 0.191552 4 C -0.141888 5 C 0.064231 6 C -0.055446 11 O -0.645447 12 C 0.197037 15 C -0.182696 18 S 1.191531 19 O -0.621893 APT charges: 1 1 C -0.058300 2 C -0.243015 3 C 0.191552 4 C -0.141888 5 C -0.079288 6 C -0.209048 7 H 0.142548 8 H 0.161784 9 H 0.143519 10 H 0.153602 11 O -0.645447 12 C -0.101522 13 H 0.147420 14 H 0.151140 15 C -0.529613 16 H 0.173327 17 H 0.173591 18 S 1.191531 19 O -0.621893 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084248 2 C -0.081231 3 C 0.191552 4 C -0.141888 5 C 0.064231 6 C -0.055446 11 O -0.645447 12 C 0.197037 15 C -0.182696 18 S 1.191531 19 O -0.621893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3977 Z= 2.4956 Tot= 2.8930 N-N= 3.410620636032D+02 E-N=-6.107043154771D+02 KE=-3.438851053924D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.473 5.277 124.268 19.028 1.582 50.910 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000093 0.000000407 0.000000019 2 6 -0.000000443 -0.000000330 -0.000000279 3 6 0.000000390 0.000000481 0.000000160 4 6 -0.000000314 -0.000000656 0.000000171 5 6 -0.000000161 0.000000190 -0.000000269 6 6 0.000000527 -0.000000396 0.000000352 7 1 0.000000062 -0.000000028 0.000000003 8 1 0.000000030 0.000000030 -0.000000009 9 1 0.000000033 -0.000000145 0.000000068 10 1 -0.000000174 0.000000032 -0.000000074 11 8 0.000000065 0.000000337 -0.000000044 12 6 0.000000178 0.000000389 -0.000000112 13 1 0.000000006 -0.000000089 0.000000076 14 1 0.000000132 -0.000000022 0.000000017 15 6 -0.000000322 0.000000081 -0.000000219 16 1 0.000000040 0.000000013 0.000000058 17 1 0.000000053 -0.000000046 0.000000015 18 16 -0.000000065 -0.000000381 -0.000000050 19 8 0.000000057 0.000000131 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000656 RMS 0.000000229 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 0.2658 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557598 -1.160392 -0.210921 2 6 0 -1.468694 -1.391570 0.562247 3 6 0 -0.531098 -0.325678 0.897343 4 6 0 -0.802550 1.003943 0.369979 5 6 0 -1.974669 1.182670 -0.477660 6 6 0 -2.819886 0.158144 -0.745884 7 1 0 -3.261361 -1.956292 -0.455293 8 1 0 -1.256461 -2.383492 0.959876 9 1 0 -2.148795 2.180918 -0.880101 10 1 0 -3.703203 0.290381 -1.366741 11 8 0 1.709945 1.146736 -0.421379 12 6 0 0.104718 2.022315 0.532910 13 1 0 0.039652 2.945285 -0.031234 14 1 0 0.842547 2.051438 1.328337 15 6 0 0.648361 -0.611612 1.552450 16 1 0 1.201853 0.136668 2.108453 17 1 0 0.876563 -1.618895 1.878109 18 16 0 2.019365 -0.269586 -0.262563 19 8 0 1.773718 -1.370152 -1.137866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355339 0.000000 3 C 2.455952 1.458596 0.000000 4 C 2.846398 2.493832 1.455916 0.000000 5 C 2.429176 2.822080 2.499929 1.457498 0.000000 6 C 1.446899 2.436912 2.858816 2.455640 1.354987 7 H 1.090163 2.137277 3.455845 3.935710 3.392515 8 H 2.135344 1.089523 2.182810 3.468246 3.911502 9 H 3.432095 3.912235 3.472647 2.181822 1.090311 10 H 2.180154 3.397497 3.945612 3.455309 2.138802 11 O 4.855828 4.185005 2.988195 2.638043 3.685220 12 C 4.215547 3.759136 2.459705 1.373595 2.459697 13 H 4.861541 4.629864 3.447784 2.153854 2.713595 14 H 4.924038 4.216994 2.779089 2.173025 3.457324 15 C 3.699839 2.463891 1.379147 2.472529 3.771085 16 H 4.603839 3.443557 2.164179 2.791431 4.227576 17 H 4.045706 2.698777 2.148446 3.460225 4.639821 18 S 4.663131 3.755757 2.802390 3.159934 4.255305 19 O 4.434358 3.661158 3.247335 3.814064 4.582923 6 7 8 9 10 6 C 0.000000 7 H 2.179491 0.000000 8 H 3.437124 2.490949 0.000000 9 H 2.135414 4.305203 5.001561 0.000000 10 H 1.087750 2.464447 4.306888 2.495423 0.000000 11 O 4.647794 5.860360 4.813516 4.021174 5.561406 12 C 3.696452 5.304371 4.631009 2.664597 4.594403 13 H 4.056579 5.924691 5.572977 2.468630 4.779232 14 H 4.615232 6.007104 4.920386 3.720496 5.570333 15 C 4.231264 4.596208 2.668155 4.641079 5.317084 16 H 4.931742 5.556397 3.703207 4.933281 6.013333 17 H 4.868977 4.762459 2.444904 5.585615 5.928629 18 S 4.882099 5.546908 4.085828 4.874410 5.854960 19 O 4.857009 5.114831 3.822220 5.297420 5.727689 11 12 13 14 15 11 O 0.000000 12 C 2.062538 0.000000 13 H 2.485332 1.083682 0.000000 14 H 2.152294 1.085331 1.814397 0.000000 15 C 2.848640 2.876210 3.940825 2.679509 0.000000 16 H 2.771000 2.691042 3.717164 2.098578 1.084165 17 H 3.692003 3.957741 5.017744 3.711435 1.082935 18 S 1.458399 3.090544 3.782615 3.050084 2.300197 19 O 2.617660 4.133508 4.780651 4.319319 3.013240 16 17 18 19 16 H 0.000000 17 H 1.800242 0.000000 18 S 2.540686 2.776528 0.000000 19 O 3.624379 3.156401 1.427496 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): 1.6663189 0.8141161 0.6909768 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4278521156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.078135 0.017442 0.037563 Rot= 1.000000 0.000027 -0.000017 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) = -0.557918146012E-02 A.U. after 15 cycles NFock= 14 Conv=0.67D-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=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147455 0.000236092 -0.000061607 2 6 0.000200506 0.000172195 0.000189359 3 6 -0.000350643 0.000147651 -0.000563000 4 6 -0.000159230 -0.000773166 -0.000285645 5 6 0.000407406 0.000043643 0.000198760 6 6 -0.000025628 -0.000190656 0.000126611 7 1 0.000001678 0.000005515 0.000007624 8 1 0.000002030 0.000008270 0.000004973 9 1 0.000023003 -0.000003896 0.000007300 10 1 0.000003105 0.000014455 0.000013722 11 8 -0.002409799 0.001275146 0.001136149 12 6 0.002405745 -0.000868853 -0.001280588 13 1 0.000156923 -0.000120075 -0.000119114 14 1 -0.000187304 0.000063801 0.000006809 15 6 0.001597615 0.000013252 -0.001417024 16 1 -0.000097043 -0.000089187 0.000043317 17 1 0.000040657 -0.000008564 -0.000072782 18 16 -0.001200684 -0.000226860 0.001940266 19 8 -0.000260884 0.000301236 0.000124868 ------------------------------------------------------------------- Cartesian Forces: Max 0.002409799 RMS 0.000708752 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 = 0.000003059 at pt 43 Maximum DWI gradient std dev = 0.071878249 at pt 42 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.26569 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.558251 -1.159032 -0.210970 2 6 0 -1.467940 -1.390287 0.563283 3 6 0 -0.531922 -0.325097 0.893792 4 6 0 -0.801735 0.999534 0.367810 5 6 0 -1.972190 1.182477 -0.476398 6 6 0 -2.819847 0.157520 -0.744897 7 1 0 -3.261199 -1.955975 -0.454519 8 1 0 -1.256240 -2.382349 0.960583 9 1 0 -2.146555 2.180626 -0.878765 10 1 0 -3.703049 0.292041 -1.365308 11 8 0 1.694306 1.153354 -0.413506 12 6 0 0.122710 2.013168 0.521168 13 1 0 0.060403 2.932590 -0.049822 14 1 0 0.837524 2.053420 1.337645 15 6 0 0.660068 -0.611403 1.539046 16 1 0 1.198099 0.134447 2.113675 17 1 0 0.882729 -1.619296 1.867504 18 16 0 2.015270 -0.269410 -0.256169 19 8 0 1.771987 -1.368251 -1.137135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357102 0.000000 3 C 2.453967 1.456020 0.000000 4 C 2.842488 2.488630 1.450552 0.000000 5 C 2.428288 2.820340 2.494909 1.454689 0.000000 6 C 1.444583 2.436123 2.855315 2.453544 1.356890 7 H 1.090216 2.138154 3.453499 3.931948 3.392919 8 H 2.136417 1.089427 2.182059 3.463392 3.909666 9 H 3.430563 3.910427 3.468089 2.181162 1.090231 10 H 2.179145 3.397853 3.942136 3.452806 2.139838 11 O 4.844831 4.174210 2.975053 2.619988 3.667151 12 C 4.217396 3.757053 2.456599 1.380425 2.464506 13 H 4.860523 4.625905 3.442932 2.157407 2.715934 14 H 4.924362 4.215912 2.780239 2.176792 3.455978 15 C 3.704056 2.467223 1.385339 2.470583 3.769456 16 H 4.602958 3.440391 2.166164 2.792088 4.225823 17 H 4.046263 2.697978 2.150420 3.456121 4.636203 18 S 4.659459 3.749749 2.795299 3.151997 4.249272 19 O 4.433115 3.659103 3.243583 3.807270 4.578389 6 7 8 9 10 6 C 0.000000 7 H 2.178525 0.000000 8 H 3.435763 2.490817 0.000000 9 H 2.136399 4.305100 4.999661 0.000000 10 H 1.087682 2.465430 4.306856 2.495226 0.000000 11 O 4.634553 5.850353 4.805730 4.002994 5.547903 12 C 3.702026 5.306308 4.627652 2.671594 4.599728 13 H 4.059555 5.924094 5.568038 2.474522 4.781901 14 H 4.616035 6.007214 4.919560 3.719325 5.570028 15 C 4.232901 4.599838 2.672659 4.638789 5.318672 16 H 4.931111 5.554351 3.699683 4.932368 6.012438 17 H 4.867319 4.762067 2.445392 5.581932 5.927365 18 S 4.878471 5.543010 4.080168 4.869403 5.851887 19 O 4.854561 5.113153 3.820860 5.293038 5.725788 11 12 13 14 15 11 O 0.000000 12 C 2.020597 0.000000 13 H 2.442864 1.084089 0.000000 14 H 2.147260 1.085916 1.817119 0.000000 15 C 2.827804 2.865869 3.929884 2.678308 0.000000 16 H 2.769664 2.687403 3.715465 2.101118 1.084420 17 H 3.680931 3.947791 5.007198 3.711016 1.083195 18 S 1.466980 3.065322 3.757245 3.053337 2.275154 19 O 2.624531 4.111457 4.754892 4.324995 2.995183 16 17 18 19 16 H 0.000000 17 H 1.798797 0.000000 18 S 2.539100 2.759497 0.000000 19 O 3.627011 3.143510 1.429243 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): 1.6745749 0.8172267 0.6928715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7612482150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= 0.000219 -0.000118 -0.000108 Rot= 1.000000 0.000021 -0.000001 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) = -0.620242721044E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-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=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.64D-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 -0.000291876 0.000484490 -0.000110985 2 6 0.000358335 0.000407889 0.000396437 3 6 -0.000605232 0.000239823 -0.001197038 4 6 -0.000142488 -0.001573195 -0.000674855 5 6 0.000832348 0.000042528 0.000467518 6 6 -0.000044495 -0.000357466 0.000291876 7 1 0.000006910 0.000008689 0.000014757 8 1 0.000005734 0.000023738 0.000013640 9 1 0.000051651 -0.000007609 0.000027370 10 1 0.000005715 0.000036273 0.000029624 11 8 -0.005972495 0.002996284 0.002952062 12 6 0.005646699 -0.002419371 -0.003248983 13 1 0.000435716 -0.000272501 -0.000373839 14 1 -0.000306059 0.000101189 0.000106369 15 6 0.003637352 0.000087608 -0.003612262 16 1 -0.000170574 -0.000134940 0.000109494 17 1 0.000121120 -0.000008313 -0.000213489 18 16 -0.002925114 -0.000323838 0.004741151 19 8 -0.000643246 0.000668723 0.000281151 ------------------------------------------------------------------- Cartesian Forces: Max 0.005972495 RMS 0.001713665 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 = 0.000004386 at pt 68 Maximum DWI gradient std dev = 0.039768709 at pt 20 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 0.53131 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.559050 -1.157573 -0.211207 2 6 0 -1.467095 -1.388913 0.564445 3 6 0 -0.533357 -0.324391 0.890078 4 6 0 -0.801515 0.994816 0.365654 5 6 0 -1.969759 1.182392 -0.474872 6 6 0 -2.819916 0.156591 -0.743928 7 1 0 -3.260864 -1.955812 -0.454001 8 1 0 -1.255932 -2.381232 0.961106 9 1 0 -2.144502 2.180281 -0.877473 10 1 0 -3.702762 0.293555 -1.364207 11 8 0 1.678808 1.160996 -0.405663 12 6 0 0.141329 2.004109 0.509473 13 1 0 0.079129 2.921003 -0.066540 14 1 0 0.830788 2.056778 1.347575 15 6 0 0.671868 -0.611003 1.526100 16 1 0 1.193131 0.131960 2.120042 17 1 0 0.887736 -1.619416 1.858420 18 16 0 2.011528 -0.269643 -0.250035 19 8 0 1.770299 -1.366758 -1.136533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359235 0.000000 3 C 2.451622 1.452966 0.000000 4 C 2.838040 2.482877 1.444727 0.000000 5 C 2.427389 2.818592 2.489324 1.451366 0.000000 6 C 1.441828 2.435271 2.851257 2.451068 1.359200 7 H 1.090265 2.139208 3.450707 3.927650 3.393481 8 H 2.137703 1.089324 2.181227 3.458143 3.907812 9 H 3.428852 3.908600 3.463150 2.180437 1.090140 10 H 2.177903 3.398324 3.938120 3.449844 2.141085 11 O 4.834564 4.164115 2.962937 2.602796 3.649286 12 C 4.219912 3.755350 2.453971 1.388637 2.469990 13 H 4.859598 4.622156 3.438436 2.161602 2.717986 14 H 4.924719 4.215015 2.782115 2.180905 3.453828 15 C 3.708882 2.470848 1.392565 2.469037 3.768070 16 H 4.601790 3.436530 2.168370 2.793029 4.223844 17 H 4.046849 2.696800 2.152738 3.451974 4.632457 18 S 4.656190 3.743924 2.789139 3.145019 4.243773 19 O 4.432070 3.657122 3.240450 3.801030 4.574275 6 7 8 9 10 6 C 0.000000 7 H 2.177324 0.000000 8 H 3.434200 2.490635 0.000000 9 H 2.137601 4.304981 4.997732 0.000000 10 H 1.087623 2.466456 4.306802 2.494959 0.000000 11 O 4.621879 5.840992 4.798764 3.984876 5.534668 12 C 3.708546 5.308877 4.624665 2.679492 4.605835 13 H 4.062670 5.923597 5.563464 2.480084 4.784362 14 H 4.616572 6.007343 4.919318 3.717316 5.569183 15 C 4.234947 4.603878 2.677563 4.636849 5.320667 16 H 4.930261 5.551807 3.695561 4.931583 6.011312 17 H 4.865500 4.761442 2.445577 5.578285 5.925998 18 S 4.875290 5.539214 4.074551 4.865017 5.849076 19 O 4.852299 5.111305 3.819336 5.289070 5.723886 11 12 13 14 15 11 O 0.000000 12 C 1.977917 0.000000 13 H 2.402416 1.084598 0.000000 14 H 2.143690 1.086527 1.819779 0.000000 15 C 2.808134 2.855488 3.919554 2.678466 0.000000 16 H 2.770196 2.684243 3.714957 2.105451 1.084654 17 H 3.671860 3.937857 4.997471 3.711955 1.083482 18 S 1.477041 3.040468 3.734710 3.059206 2.250749 19 O 2.632884 4.089697 4.731790 4.332906 2.977807 16 17 18 19 16 H 0.000000 17 H 1.796950 0.000000 18 S 2.539355 2.744154 0.000000 19 O 3.631056 3.132491 1.430990 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): 1.6822929 0.8201558 0.6946026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0686862202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= 0.000158 -0.000094 -0.000060 Rot= 1.000000 0.000016 0.000008 0.000027 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) = -0.746170476083E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.55D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000528501 0.000841146 -0.000224279 2 6 0.000576173 0.000758800 0.000705442 3 6 -0.001079509 0.000370473 -0.002071431 4 6 -0.000247052 -0.002677482 -0.001196672 5 6 0.001369045 0.000057932 0.000915535 6 6 -0.000096247 -0.000663611 0.000510736 7 1 0.000019387 0.000008010 0.000017442 8 1 0.000013923 0.000045024 0.000019394 9 1 0.000087027 -0.000015571 0.000053422 10 1 0.000014016 0.000062222 0.000040306 11 8 -0.010780430 0.005801867 0.005429384 12 6 0.010211200 -0.004570895 -0.005962177 13 1 0.000759013 -0.000467906 -0.000660947 14 1 -0.000487010 0.000189005 0.000278330 15 6 0.006364960 0.000262951 -0.006495986 16 1 -0.000292656 -0.000189402 0.000242724 17 1 0.000196550 -0.000001951 -0.000363750 18 16 -0.004945137 -0.000774220 0.008341673 19 8 -0.001154752 0.000963608 0.000420856 ------------------------------------------------------------------- Cartesian Forces: Max 0.010780430 RMS 0.003083631 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 = 0.000004738 at pt 68 Maximum DWI gradient std dev = 0.017428795 at pt 11 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 0.79697 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.559994 -1.156029 -0.211603 2 6 0 -1.466162 -1.387481 0.565722 3 6 0 -0.535294 -0.323688 0.886259 4 6 0 -0.801811 0.989917 0.363456 5 6 0 -1.967366 1.182427 -0.473120 6 6 0 -2.820078 0.155389 -0.742969 7 1 0 -3.260387 -1.955780 -0.453697 8 1 0 -1.255585 -2.380174 0.961469 9 1 0 -2.142616 2.179904 -0.876247 10 1 0 -3.702357 0.294944 -1.363408 11 8 0 1.663441 1.169529 -0.397862 12 6 0 0.160475 1.995152 0.497837 13 1 0 0.096039 2.910491 -0.081536 14 1 0 0.822636 2.061253 1.357609 15 6 0 0.683659 -0.610472 1.513653 16 1 0 1.187291 0.129234 2.127057 17 1 0 0.891872 -1.619349 1.850515 18 16 0 2.008116 -0.270230 -0.244142 19 8 0 1.768647 -1.365590 -1.136026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361717 0.000000 3 C 2.448980 1.449453 0.000000 4 C 2.833193 2.476751 1.438719 0.000000 5 C 2.426516 2.816882 2.483369 1.447562 0.000000 6 C 1.438684 2.434380 2.846776 2.448267 1.361890 7 H 1.090303 2.140426 3.447512 3.922941 3.394205 8 H 2.139184 1.089219 2.180278 3.452687 3.905996 9 H 3.427012 3.906802 3.458018 2.179608 1.090039 10 H 2.176459 3.398921 3.933700 3.446478 2.142530 11 O 4.824968 4.154661 2.951795 2.586374 3.631609 12 C 4.223056 3.754032 2.451935 1.398052 2.476082 13 H 4.858808 4.618655 3.434403 2.166277 2.719776 14 H 4.924989 4.214196 2.784617 2.185161 3.450799 15 C 3.714220 2.474681 1.400612 2.467959 3.766920 16 H 4.600367 3.432055 2.170718 2.794207 4.221610 17 H 4.047515 2.695326 2.155303 3.447924 4.628657 18 S 4.653314 3.738281 2.783810 3.138924 4.238762 19 O 4.431208 3.655190 3.237798 3.795275 4.570517 6 7 8 9 10 6 C 0.000000 7 H 2.175910 0.000000 8 H 3.432467 2.490389 0.000000 9 H 2.139014 4.304863 4.995832 0.000000 10 H 1.087583 2.467523 4.306739 2.494633 0.000000 11 O 4.609720 5.832217 4.792587 3.966835 5.521681 12 C 3.715915 5.312022 4.622084 2.688209 4.612636 13 H 4.065934 5.923233 5.559306 2.485337 4.786658 14 H 4.616721 6.007367 4.919574 3.714419 5.567705 15 C 4.237341 4.608234 2.682801 4.635262 5.323006 16 H 4.929172 5.548821 3.690985 4.930858 6.009947 17 H 4.863582 4.760655 2.445574 5.574735 5.924590 18 S 4.872519 5.535533 4.069043 4.861203 5.846511 19 O 4.850182 5.109313 3.817702 5.285451 5.721971 11 12 13 14 15 11 O 0.000000 12 C 1.934641 0.000000 13 H 2.363844 1.085205 0.000000 14 H 2.140981 1.087214 1.822165 0.000000 15 C 2.789671 2.845150 3.909873 2.679884 0.000000 16 H 2.772030 2.681484 3.715387 2.111331 1.084931 17 H 3.664472 3.928014 4.988549 3.714106 1.083818 18 S 1.488401 3.016003 3.714763 3.067048 2.227060 19 O 2.642496 4.068208 4.711097 4.342396 2.961114 16 17 18 19 16 H 0.000000 17 H 1.794796 0.000000 18 S 2.540849 2.730149 0.000000 19 O 3.635958 3.122908 1.432695 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): 1.6894922 0.8229158 0.6961781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3534272175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= 0.000107 -0.000074 -0.000029 Rot= 1.000000 0.000013 0.000016 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) = -0.954617165297E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.70D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.69D-09 Max=9.93D-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 -0.000877654 0.001312772 -0.000409857 2 6 0.000865845 0.001200408 0.001129366 3 6 -0.001800009 0.000460866 -0.003166035 4 6 -0.000519668 -0.004030584 -0.001889452 5 6 0.002007561 0.000126513 0.001544692 6 6 -0.000189190 -0.001134990 0.000785709 7 1 0.000039226 0.000002970 0.000014804 8 1 0.000024327 0.000068205 0.000020641 9 1 0.000126840 -0.000026888 0.000081063 10 1 0.000029056 0.000091085 0.000043618 11 8 -0.016693087 0.009812519 0.008457619 12 6 0.016040160 -0.007229473 -0.009333699 13 1 0.001090892 -0.000676583 -0.000949494 14 1 -0.000749542 0.000339601 0.000496753 15 6 0.009683692 0.000504678 -0.009875355 16 1 -0.000464668 -0.000261956 0.000429307 17 1 0.000263031 0.000007552 -0.000513436 18 16 -0.007092142 -0.001731605 0.012592891 19 8 -0.001784670 0.001164910 0.000540862 ------------------------------------------------------------------- Cartesian Forces: Max 0.016693087 RMS 0.004782625 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 = 0.000003863 at pt 69 Maximum DWI gradient std dev = 0.009331175 at pt 15 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 1.06266 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.561068 -1.154426 -0.212112 2 6 0 -1.465162 -1.386024 0.567097 3 6 0 -0.537549 -0.323131 0.882404 4 6 0 -0.802466 0.985017 0.361152 5 6 0 -1.965010 1.182583 -0.471191 6 6 0 -2.820316 0.153978 -0.742008 7 1 0 -3.259800 -1.955850 -0.453557 8 1 0 -1.255242 -2.379203 0.961700 9 1 0 -2.140861 2.179515 -0.875108 10 1 0 -3.701852 0.296242 -1.362863 11 8 0 1.648167 1.178833 -0.390108 12 6 0 0.180018 1.986244 0.486241 13 1 0 0.111375 2.900932 -0.095011 14 1 0 0.813331 2.066606 1.367280 15 6 0 0.695334 -0.609871 1.501664 16 1 0 1.180917 0.126284 2.134264 17 1 0 0.895431 -1.619198 1.843407 18 16 0 2.004984 -0.271113 -0.238436 19 8 0 1.767008 -1.364664 -1.135586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364484 0.000000 3 C 2.446149 1.445554 0.000000 4 C 2.828167 2.470509 1.432877 0.000000 5 C 2.425700 2.815250 2.477305 1.443377 0.000000 6 C 1.435242 2.433476 2.842071 2.445262 1.364887 7 H 1.090322 2.141766 3.444011 3.918027 3.395078 8 H 2.140817 1.089120 2.179175 3.447266 3.904263 9 H 3.425099 3.905073 3.452925 2.178638 1.089929 10 H 2.174868 3.399639 3.929078 3.442830 2.144131 11 O 4.815957 4.145787 2.941519 2.570517 3.614089 12 C 4.226708 3.753045 2.450522 1.408325 2.482679 13 H 4.858147 4.615393 3.430893 2.171157 2.721325 14 H 4.925048 4.213369 2.787620 2.189276 3.446832 15 C 3.719909 2.478622 1.409150 2.467355 3.765963 16 H 4.598712 3.427072 2.173075 2.795560 4.219126 17 H 4.048278 2.693647 2.157950 3.444107 4.624875 18 S 4.650781 3.732803 2.779112 3.133551 4.234178 19 O 4.430491 3.653288 3.235438 3.789911 4.567039 6 7 8 9 10 6 C 0.000000 7 H 2.174333 0.000000 8 H 3.430610 2.490067 0.000000 9 H 2.140602 4.304762 4.994006 0.000000 10 H 1.087569 2.468636 4.306681 2.494257 0.000000 11 O 4.597988 5.823950 4.787148 3.948838 5.508895 12 C 3.723949 5.315607 4.619866 2.697611 4.619980 13 H 4.069296 5.922981 5.555548 2.490293 4.788795 14 H 4.616344 6.007162 4.920235 3.710566 5.565496 15 C 4.239967 4.612768 2.688279 4.633975 5.325579 16 H 4.927836 5.545455 3.686088 4.930141 6.008346 17 H 4.861614 4.759761 2.445487 5.571321 5.923182 18 S 4.870093 5.531958 4.063674 4.857876 5.844160 19 O 4.848166 5.107197 3.816006 5.282092 5.720026 11 12 13 14 15 11 O 0.000000 12 C 1.890862 0.000000 13 H 2.326894 1.085919 0.000000 14 H 2.138575 1.088013 1.824044 0.000000 15 C 2.772391 2.834863 3.900784 2.682445 0.000000 16 H 2.774642 2.679035 3.716485 2.118545 1.085311 17 H 3.658439 3.918281 4.980340 3.717336 1.084236 18 S 1.500888 2.991875 3.697052 3.076246 2.204061 19 O 2.653156 4.046905 4.692465 4.352867 2.945044 16 17 18 19 16 H 0.000000 17 H 1.792431 0.000000 18 S 2.542974 2.717077 0.000000 19 O 3.641201 3.114295 1.434351 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): 1.6962238 0.8255353 0.6976171 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6204213034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= 0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 0.000020 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) = -0.125951927595E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001316893 0.001845969 -0.000635997 2 6 0.001196598 0.001667190 0.001634005 3 6 -0.002621652 0.000382055 -0.004347745 4 6 -0.000877902 -0.005395753 -0.002760075 5 6 0.002682443 0.000265016 0.002291360 6 6 -0.000314934 -0.001714508 0.001101809 7 1 0.000063839 -0.000006109 0.000007828 8 1 0.000032356 0.000088218 0.000017979 9 1 0.000166854 -0.000038767 0.000106523 10 1 0.000049865 0.000121334 0.000039656 11 8 -0.023197370 0.014692259 0.011757355 12 6 0.022590969 -0.010190323 -0.013072847 13 1 0.001397784 -0.000872370 -0.001208845 14 1 -0.001068045 0.000534500 0.000704448 15 6 0.013213402 0.000757491 -0.013404972 16 1 -0.000656043 -0.000349840 0.000620962 17 1 0.000328519 0.000014912 -0.000664659 18 16 -0.009176857 -0.003110410 0.017156484 19 8 -0.002492933 0.001309134 0.000656730 ------------------------------------------------------------------- Cartesian Forces: Max 0.023197370 RMS 0.006661023 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 = 0.000001576 at pt 71 Maximum DWI gradient std dev = 0.005950103 at pt 12 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.32837 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.562246 -1.152799 -0.212681 2 6 0 -1.464131 -1.384581 0.568545 3 6 0 -0.539905 -0.322846 0.878585 4 6 0 -0.803279 0.980302 0.358689 5 6 0 -1.962708 1.182847 -0.469140 6 6 0 -2.820605 0.152437 -0.741033 7 1 0 -3.259133 -1.955997 -0.453532 8 1 0 -1.254946 -2.378337 0.961839 9 1 0 -2.139204 2.179135 -0.874051 10 1 0 -3.701266 0.297487 -1.362513 11 8 0 1.632933 1.188764 -0.382390 12 6 0 0.199827 1.977281 0.474639 13 1 0 0.125439 2.892132 -0.107229 14 1 0 0.803183 2.072564 1.376156 15 6 0 0.706794 -0.609248 1.490034 16 1 0 1.174361 0.123137 2.141221 17 1 0 0.898726 -1.619049 1.836687 18 16 0 2.002060 -0.272219 -0.232839 19 8 0 1.765361 -1.363883 -1.135181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367441 0.000000 3 C 2.443266 1.441388 0.000000 4 C 2.823216 2.464434 1.427534 0.000000 5 C 2.424966 2.813727 2.471406 1.438958 0.000000 6 C 1.431624 2.432580 2.837368 2.442203 1.368086 7 H 1.090315 2.143173 3.440337 3.913154 3.396072 8 H 2.142540 1.089032 2.177902 3.442129 3.902648 9 H 3.423179 3.903444 3.448101 2.177508 1.089813 10 H 2.173202 3.400457 3.924479 3.439055 2.145824 11 O 4.807416 4.137413 2.931936 2.554953 3.596692 12 C 4.230705 3.752292 2.449687 1.419026 2.489659 13 H 4.857596 4.612340 3.427915 2.175935 2.722681 14 H 4.924783 4.212458 2.790959 2.192942 3.441927 15 C 3.725763 2.482579 1.417798 2.467171 3.765130 16 H 4.596858 3.421719 2.175284 2.797001 4.216418 17 H 4.049152 2.691887 2.160500 3.440629 4.621176 18 S 4.648518 3.727471 2.774781 3.128681 4.229946 19 O 4.429870 3.651401 3.233150 3.784807 4.563764 6 7 8 9 10 6 C 0.000000 7 H 2.172662 0.000000 8 H 3.428685 2.489661 0.000000 9 H 2.142313 4.304694 4.992290 0.000000 10 H 1.087584 2.469801 4.306638 2.493839 0.000000 11 O 4.586568 5.816089 4.782365 3.930850 5.496243 12 C 3.732416 5.319454 4.617915 2.707541 4.627674 13 H 4.072691 5.922804 5.552136 2.494993 4.790782 14 H 4.615324 6.006619 4.921187 3.705729 5.562487 15 C 4.242684 4.617332 2.693899 4.632891 5.328244 16 H 4.926257 5.541788 3.681012 4.929372 6.006521 17 H 4.859654 4.758827 2.445441 5.568063 5.921817 18 S 4.867925 5.528469 4.058457 4.854931 5.841973 19 O 4.846201 5.104977 3.814298 5.278900 5.718027 11 12 13 14 15 11 O 0.000000 12 C 1.846632 0.000000 13 H 2.291225 1.086764 0.000000 14 H 2.135901 1.088967 1.825228 0.000000 15 C 2.756185 2.824566 3.892157 2.685959 0.000000 16 H 2.777493 2.676764 3.717943 2.126821 1.085841 17 H 3.653379 3.908609 4.972679 3.721455 1.084760 18 S 1.514296 2.967966 3.681115 3.086127 2.181649 19 O 2.664627 4.025642 4.675435 4.363687 2.929470 16 17 18 19 16 H 0.000000 17 H 1.789951 0.000000 18 S 2.545103 2.704484 0.000000 19 O 3.646274 3.106150 1.435958 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): 1.7025855 0.8280544 0.6989472 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8763679523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= 0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 0.000023 0.000012 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) = -0.166406469768E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=9.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001780846 0.002342832 -0.000837893 2 6 0.001496254 0.002067662 0.002143989 3 6 -0.003278338 0.000036183 -0.005421931 4 6 -0.001124934 -0.006454998 -0.003758717 5 6 0.003285004 0.000459555 0.003038191 6 6 -0.000449216 -0.002273450 0.001429766 7 1 0.000088459 -0.000017678 -0.000000929 8 1 0.000032959 0.000100394 0.000013884 9 1 0.000201898 -0.000047491 0.000127395 10 1 0.000073616 0.000151188 0.000031199 11 8 -0.029506012 0.019757328 0.014922564 12 6 0.028958484 -0.013178673 -0.016742551 13 1 0.001647881 -0.001034341 -0.001413270 14 1 -0.001388742 0.000733583 0.000834687 15 6 0.016418842 0.000963634 -0.016691040 16 1 -0.000821999 -0.000443260 0.000758369 17 1 0.000403621 0.000015582 -0.000822213 18 16 -0.011037177 -0.004640840 0.021602427 19 8 -0.003219756 0.001462790 0.000786073 ------------------------------------------------------------------- Cartesian Forces: Max 0.029506012 RMS 0.008486455 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 = 0.000003294 at pt 27 Maximum DWI gradient std dev = 0.004626494 at pt 12 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.59409 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.563499 -1.151184 -0.213257 2 6 0 -1.463113 -1.383186 0.570039 3 6 0 -0.542156 -0.322917 0.874850 4 6 0 -0.804046 0.975914 0.356022 5 6 0 -1.960478 1.183204 -0.467016 6 6 0 -2.820927 0.150853 -0.740034 7 1 0 -3.258419 -1.956200 -0.453575 8 1 0 -1.254740 -2.377584 0.961928 9 1 0 -2.137622 2.178785 -0.873054 10 1 0 -3.700615 0.298720 -1.362299 11 8 0 1.617697 1.199183 -0.374697 12 6 0 0.219771 1.968157 0.462982 13 1 0 0.138506 2.883897 -0.118454 14 1 0 0.792513 2.078857 1.383885 15 6 0 0.717975 -0.608636 1.478635 16 1 0 1.167929 0.119821 2.147562 17 1 0 0.902039 -1.618963 1.829994 18 16 0 1.999269 -0.273479 -0.227267 19 8 0 1.763679 -1.363154 -1.134781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370484 0.000000 3 C 2.440457 1.437095 0.000000 4 C 2.818563 2.458765 1.422931 0.000000 5 C 2.424334 2.812332 2.465896 1.434467 0.000000 6 C 1.427957 2.431712 2.832862 2.439236 1.371371 7 H 1.090284 2.144587 3.436628 3.908541 3.397160 8 H 2.144287 1.088955 2.176468 3.437469 3.901174 9 H 3.421315 3.901937 3.443718 2.176224 1.089692 10 H 2.171531 3.401345 3.920093 3.435306 2.147538 11 O 4.799238 4.129473 2.922863 2.539418 3.579402 12 C 4.234876 3.751674 2.449324 1.429750 2.496904 13 H 4.857128 4.609469 3.425436 2.180351 2.723892 14 H 4.924108 4.211405 2.794454 2.195902 3.436130 15 C 3.731612 2.486487 1.426226 2.467308 3.764354 16 H 4.594831 3.416137 2.177201 2.798427 4.213518 17 H 4.050141 2.690171 2.162806 3.437543 4.617618 18 S 4.646440 3.722262 2.770550 3.124065 4.225991 19 O 4.429290 3.649520 3.230725 3.779808 4.560613 6 7 8 9 10 6 C 0.000000 7 H 2.170975 0.000000 8 H 3.426749 2.489165 0.000000 9 H 2.144087 4.304678 4.990705 0.000000 10 H 1.087625 2.471028 4.306615 2.493382 0.000000 11 O 4.575352 5.808543 4.778150 3.912851 5.483670 12 C 3.741080 5.323388 4.616123 2.717841 4.635525 13 H 4.076044 5.922664 5.549013 2.499472 4.792613 14 H 4.613586 6.005664 4.922312 3.699926 5.558652 15 C 4.245367 4.621804 2.699586 4.631910 5.330866 16 H 4.924444 5.537900 3.675879 4.928501 6.004485 17 H 4.857752 4.757922 2.445554 5.564970 5.920528 18 S 4.865929 5.525038 4.053395 4.852268 5.839895 19 O 4.844239 5.102668 3.812625 5.275792 5.715951 11 12 13 14 15 11 O 0.000000 12 C 1.802007 0.000000 13 H 2.256531 1.087774 0.000000 14 H 2.132456 1.090115 1.825607 0.000000 15 C 2.740904 2.814182 3.883847 2.690195 0.000000 16 H 2.780127 2.674539 3.719497 2.135874 1.086541 17 H 3.648942 3.898928 4.965399 3.726242 1.085400 18 S 1.528419 2.944145 3.666511 3.096055 2.159663 19 O 2.676678 4.004264 4.659565 4.374274 2.914230 16 17 18 19 16 H 0.000000 17 H 1.787434 0.000000 18 S 2.546689 2.691944 0.000000 19 O 3.650740 3.098024 1.437524 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): 1.7086950 0.8305146 0.7001981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1281637249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= 0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 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) = -0.215846573961E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.53D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002193661 0.002711515 -0.000951169 2 6 0.001690788 0.002322821 0.002578769 3 6 -0.003542620 -0.000571358 -0.006241408 4 6 -0.001072716 -0.006999488 -0.004793412 5 6 0.003718783 0.000675792 0.003665963 6 6 -0.000564746 -0.002678146 0.001739358 7 1 0.000107941 -0.000029373 -0.000008299 8 1 0.000022887 0.000102361 0.000011716 9 1 0.000227721 -0.000050084 0.000143490 10 1 0.000096604 0.000179004 0.000022595 11 8 -0.034818211 0.024252079 0.017546047 12 6 0.034223507 -0.015893188 -0.019903094 13 1 0.001816499 -0.001149157 -0.001547629 14 1 -0.001653368 0.000894536 0.000844568 15 6 0.018860017 0.001078197 -0.019426259 16 1 -0.000924871 -0.000530236 0.000801697 17 1 0.000494215 0.000007007 -0.000985997 18 16 -0.012581970 -0.006016835 0.025559009 19 8 -0.003906800 0.001694550 0.000944057 ------------------------------------------------------------------- Cartesian Forces: Max 0.034818211 RMS 0.010030581 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 = 0.000005438 at pt 28 Maximum DWI gradient std dev = 0.003865592 at pt 25 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.85981 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.564801 -1.149610 -0.213793 2 6 0 -1.462145 -1.381869 0.571558 3 6 0 -0.544146 -0.323375 0.871209 4 6 0 -0.804595 0.971923 0.353121 5 6 0 -1.958336 1.183638 -0.464856 6 6 0 -2.821264 0.149298 -0.738996 7 1 0 -3.257690 -1.956443 -0.453649 8 1 0 -1.254661 -2.376947 0.962007 9 1 0 -2.136100 2.178485 -0.872087 10 1 0 -3.699912 0.299972 -1.362161 11 8 0 1.602449 1.209962 -0.367032 12 6 0 0.239719 1.958799 0.451238 13 1 0 0.150756 2.876085 -0.128908 14 1 0 0.781612 2.085247 1.390223 15 6 0 0.728862 -0.608066 1.467331 16 1 0 1.161852 0.116354 2.153029 17 1 0 0.905588 -1.618984 1.823042 18 16 0 1.996538 -0.274835 -0.221636 19 8 0 1.761937 -1.362393 -1.134356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373525 0.000000 3 C 2.437815 1.432802 0.000000 4 C 2.814360 2.453655 1.419171 0.000000 5 C 2.423814 2.811082 2.460912 1.430045 0.000000 6 C 1.424350 2.430890 2.828682 2.436470 1.374647 7 H 1.090231 2.145964 3.432998 3.904341 3.398316 8 H 2.146004 1.088890 2.174910 3.433400 3.899854 9 H 3.419554 3.900570 3.439870 2.174818 1.089568 10 H 2.169910 3.402272 3.916039 3.431701 2.149211 11 O 4.791350 4.121927 2.914144 2.523716 3.562226 12 C 4.239081 3.751118 2.449314 1.440188 2.504306 13 H 4.856714 4.606764 3.423400 2.184234 2.724978 14 H 4.922972 4.210173 2.797941 2.197982 3.429509 15 C 3.737335 2.490321 1.434211 2.467654 3.763586 16 H 4.592652 3.410438 2.178727 2.799745 4.210461 17 H 4.051248 2.688605 2.164790 3.434849 4.614241 18 S 4.644471 3.717146 2.766178 3.119470 4.222242 19 O 4.428699 3.647633 3.227981 3.774745 4.557513 6 7 8 9 10 6 C 0.000000 7 H 2.169340 0.000000 8 H 3.424846 2.488580 0.000000 9 H 2.145871 4.304728 4.989268 0.000000 10 H 1.087686 2.472319 4.306612 2.492888 0.000000 11 O 4.564274 5.801256 4.774447 3.894851 5.471142 12 C 3.749742 5.327270 4.614407 2.728364 4.643363 13 H 4.079274 5.922523 5.546137 2.503732 4.794258 14 H 4.611094 6.004255 4.923511 3.693208 5.553997 15 C 4.247926 4.626109 2.705302 4.630956 5.333348 16 H 4.922408 5.533860 3.670779 4.927494 6.002251 17 H 4.855953 4.757108 2.445928 5.562046 5.919336 18 S 4.864027 5.521643 4.048479 4.849800 5.837871 19 O 4.842235 5.100285 3.811026 5.272693 5.713767 11 12 13 14 15 11 O 0.000000 12 C 1.757087 0.000000 13 H 2.222629 1.088989 0.000000 14 H 2.127873 1.091480 1.825147 0.000000 15 C 2.726402 2.803658 3.875757 2.694933 0.000000 16 H 2.782231 2.672269 3.720976 2.145459 1.087403 17 H 3.644856 3.889184 4.958379 3.731492 1.086148 18 S 1.543071 2.920324 3.652917 3.105499 2.137909 19 O 2.689095 3.982658 4.644515 4.384148 2.899143 16 17 18 19 16 H 0.000000 17 H 1.784926 0.000000 18 S 2.547305 2.679107 0.000000 19 O 3.654271 3.089558 1.439055 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): 1.7146667 0.8329525 0.7013952 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3817411642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= 0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 0.000021 0.000008 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) = -0.272232710878E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-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=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.05D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.32D-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 -0.002502426 0.002905170 -0.000939798 2 6 0.001741110 0.002394553 0.002886148 3 6 -0.003334410 -0.001337945 -0.006766210 4 6 -0.000645393 -0.007020732 -0.005767184 5 6 0.003940918 0.000878368 0.004099118 6 6 -0.000643516 -0.002849660 0.002011004 7 1 0.000118486 -0.000038655 -0.000011668 8 1 0.000001606 0.000094417 0.000014345 9 1 0.000242168 -0.000045491 0.000156343 10 1 0.000115429 0.000203616 0.000017946 11 8 -0.038525805 0.027595778 0.019315637 12 6 0.037729429 -0.018040698 -0.022220722 13 1 0.001888432 -0.001209197 -0.001608869 14 1 -0.001821277 0.000989984 0.000731705 15 6 0.020342404 0.001075168 -0.021453402 16 1 -0.000948329 -0.000601521 0.000744480 17 1 0.000597877 -0.000011628 -0.001148793 18 16 -0.013781691 -0.007028585 0.028802005 19 8 -0.004515013 0.002047056 0.001137913 ------------------------------------------------------------------- Cartesian Forces: Max 0.038525805 RMS 0.011135296 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 = 0.000006598 at pt 28 Maximum DWI gradient std dev = 0.003246609 at pt 24 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.12554 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.566140 -1.148095 -0.214252 2 6 0 -1.461257 -1.380655 0.573091 3 6 0 -0.545769 -0.324219 0.867629 4 6 0 -0.804794 0.968326 0.349954 5 6 0 -1.956284 1.184136 -0.462682 6 6 0 -2.821606 0.147829 -0.737904 7 1 0 -3.256977 -1.956707 -0.453722 8 1 0 -1.254746 -2.376430 0.962118 9 1 0 -2.134630 2.178253 -0.871113 10 1 0 -3.699168 0.301274 -1.362046 11 8 0 1.587215 1.220993 -0.359420 12 6 0 0.259539 1.949191 0.439396 13 1 0 0.162270 2.868615 -0.138762 14 1 0 0.770712 2.091554 1.395029 15 6 0 0.739489 -0.607567 1.455978 16 1 0 1.156285 0.112731 2.157463 17 1 0 0.909542 -1.619150 1.815608 18 16 0 1.993803 -0.276248 -0.215855 19 8 0 1.760101 -1.361524 -1.133879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376502 0.000000 3 C 2.435393 1.428611 0.000000 4 C 2.810677 2.449172 1.416247 0.000000 5 C 2.423415 2.809987 2.456505 1.425791 0.000000 6 C 1.420878 2.430127 2.824889 2.433964 1.377846 7 H 1.090163 2.147275 3.429524 3.900630 3.399526 8 H 2.147652 1.088833 2.173280 3.429955 3.898697 9 H 3.417931 3.899356 3.436578 2.173336 1.089446 10 H 2.168376 3.403217 3.912368 3.428309 2.150801 11 O 4.783723 4.114769 2.905675 2.507740 3.545195 12 C 4.243218 3.750585 2.449551 1.450139 2.511758 13 H 4.856323 4.604223 3.421744 2.187499 2.725925 14 H 4.921351 4.208742 2.801292 2.199101 3.422135 15 C 3.742863 2.494081 1.441641 2.468104 3.762798 16 H 4.590334 3.404697 2.179813 2.800886 4.207274 17 H 4.052480 2.687270 2.166435 3.432510 4.611071 18 S 4.642542 3.712087 2.761460 3.114683 4.218630 19 O 4.428050 3.645718 3.224759 3.769436 4.554384 6 7 8 9 10 6 C 0.000000 7 H 2.167806 0.000000 8 H 3.423012 2.487911 0.000000 9 H 2.147627 4.304854 4.987992 0.000000 10 H 1.087757 2.473675 4.306628 2.492357 0.000000 11 O 4.553310 5.794210 4.771232 3.876894 5.458662 12 C 3.758243 5.331002 4.612732 2.738969 4.651042 13 H 4.082298 5.922346 5.543497 2.507725 4.795661 14 H 4.607843 6.002382 4.924711 3.685638 5.548550 15 C 4.250310 4.630214 2.711042 4.629979 5.335629 16 H 4.920162 5.529715 3.665766 4.926334 5.999827 17 H 4.854287 4.756437 2.446643 5.559292 5.918254 18 S 4.862154 5.518262 4.043693 4.847463 5.835856 19 O 4.840143 5.097836 3.809533 5.269535 5.711443 11 12 13 14 15 11 O 0.000000 12 C 1.712046 0.000000 13 H 2.189479 1.090444 0.000000 14 H 2.121944 1.093069 1.823880 0.000000 15 C 2.712552 2.792991 3.867844 2.699990 0.000000 16 H 2.783639 2.669923 3.722312 2.155391 1.088406 17 H 3.640934 3.879371 4.951567 3.737043 1.086993 18 S 1.558093 2.896481 3.640140 3.114063 2.116153 19 O 2.701679 3.960772 4.630054 4.392951 2.884001 16 17 18 19 16 H 0.000000 17 H 1.782459 0.000000 18 S 2.546640 2.665680 0.000000 19 O 3.656632 3.080470 1.440559 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): 1.7206044 0.8353990 0.7025583 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6417763279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 0.000007 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) = -0.332896833258E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-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=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.44D-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 -0.002686265 0.002924287 -0.000799179 2 6 0.001648845 0.002285866 0.003048988 3 6 -0.002708045 -0.002128958 -0.007041578 4 6 0.000109515 -0.006654503 -0.006606002 5 6 0.003961267 0.001041777 0.004313540 6 6 -0.000680110 -0.002774209 0.002237656 7 1 0.000118031 -0.000043388 -0.000009386 8 1 -0.000029189 0.000078794 0.000023504 9 1 0.000245005 -0.000034329 0.000168148 10 1 0.000127755 0.000224205 0.000020232 11 8 -0.040247019 0.029447066 0.020026689 12 6 0.039121001 -0.019352735 -0.023482119 13 1 0.001857116 -0.001210259 -0.001602009 14 1 -0.001877005 0.001012097 0.000526278 15 6 0.020885233 0.000944615 -0.022737196 16 1 -0.000896035 -0.000652899 0.000605742 17 1 0.000705630 -0.000039620 -0.001299378 18 16 -0.014627559 -0.007597505 0.031240676 19 8 -0.005028170 0.002529698 0.001365394 ------------------------------------------------------------------- Cartesian Forces: Max 0.040247019 RMS 0.011718585 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 = 0.000007098 at pt 19 Maximum DWI gradient std dev = 0.002860220 at pt 71 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.39126 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.567510 -1.146644 -0.214600 2 6 0 -1.460465 -1.379562 0.574635 3 6 0 -0.546952 -0.325435 0.864042 4 6 0 -0.804547 0.965067 0.346477 5 6 0 -1.954313 1.184691 -0.460502 6 6 0 -2.821948 0.146489 -0.736732 7 1 0 -3.256315 -1.956973 -0.453759 8 1 0 -1.255032 -2.376033 0.962304 9 1 0 -2.133203 2.178107 -0.870085 10 1 0 -3.698395 0.302659 -1.361898 11 8 0 1.572064 1.232178 -0.351921 12 6 0 0.279075 1.939378 0.427467 13 1 0 0.173041 2.861460 -0.148156 14 1 0 0.759977 2.097656 1.398254 15 6 0 0.749941 -0.607172 1.444408 16 1 0 1.151334 0.108921 2.160773 17 1 0 0.914042 -1.619507 1.807494 18 16 0 1.991002 -0.277696 -0.209817 19 8 0 1.758130 -1.360469 -1.133322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379381 0.000000 3 C 2.433209 1.424587 0.000000 4 C 2.807520 2.445316 1.414081 0.000000 5 C 2.423138 2.809054 2.452664 1.421764 0.000000 6 C 1.417587 2.429434 2.821489 2.431732 1.380927 7 H 1.090084 2.148505 3.426247 3.897418 3.400780 8 H 2.149209 1.088782 2.171633 3.427117 3.897708 9 H 3.416467 3.898307 3.433818 2.171823 1.089327 10 H 2.166950 3.404167 3.909080 3.425155 2.152282 11 O 4.776371 4.108032 2.897404 2.491463 3.528368 12 C 4.247214 3.750069 2.449958 1.459478 2.519140 13 H 4.855917 4.601851 3.420414 2.190124 2.726674 14 H 4.919243 4.207108 2.804428 2.199256 3.414067 15 C 3.748175 2.497796 1.448493 2.468567 3.761974 16 H 4.587880 3.398957 2.180447 2.801808 4.203975 17 H 4.053846 2.686224 2.167770 3.430473 4.608122 18 S 4.640595 3.707034 2.756204 3.109505 4.215084 19 O 4.427294 3.643740 3.220895 3.763674 4.551128 6 7 8 9 10 6 C 0.000000 7 H 2.166402 0.000000 8 H 3.421267 2.487163 0.000000 9 H 2.149331 4.305065 4.986885 0.000000 10 H 1.087833 2.475093 4.306661 2.491788 0.000000 11 O 4.542483 5.787426 4.768527 3.859052 5.446265 12 C 3.766452 5.334519 4.611107 2.749495 4.658428 13 H 4.085028 5.922092 5.541106 2.511357 4.796733 14 H 4.603847 6.000048 4.925871 3.677272 5.542340 15 C 4.252502 4.634122 2.716838 4.628950 5.337681 16 H 4.917715 5.525492 3.660864 4.925019 5.997217 17 H 4.852778 4.755946 2.447766 5.556708 5.917292 18 S 4.860254 5.514873 4.039013 4.845203 5.833811 19 O 4.837905 5.095320 3.808171 5.266241 5.708933 11 12 13 14 15 11 O 0.000000 12 C 1.667153 0.000000 13 H 2.157161 1.092164 0.000000 14 H 2.114627 1.094872 1.821888 0.000000 15 C 2.699240 2.782230 3.860115 2.705241 0.000000 16 H 2.784304 2.667537 3.723531 2.165563 1.089534 17 H 3.637056 3.869537 4.944969 3.742795 1.087926 18 S 1.573348 2.872672 3.628097 3.121476 2.094099 19 O 2.714227 3.938611 4.616031 4.400433 2.868553 16 17 18 19 16 H 0.000000 17 H 1.780050 0.000000 18 S 2.544447 2.651385 0.000000 19 O 3.657645 3.070502 1.442043 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): 1.7266054 0.8378821 0.7037016 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9119104390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= 0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 0.000013 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) = -0.394891933099E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-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 -0.002747158 0.002797563 -0.000543663 2 6 0.001440688 0.002024603 0.003072524 3 6 -0.001782169 -0.002832797 -0.007146078 4 6 0.001068444 -0.006079923 -0.007263309 5 6 0.003815851 0.001149803 0.004317968 6 6 -0.000677328 -0.002480665 0.002420394 7 1 0.000105808 -0.000041977 -0.000000451 8 1 -0.000066561 0.000058320 0.000040059 9 1 0.000237072 -0.000018043 0.000180982 10 1 0.000132024 0.000240245 0.000031242 11 8 -0.039759306 0.029644663 0.019548504 12 6 0.038245564 -0.019591714 -0.023556240 13 1 0.001722668 -0.001150236 -0.001535224 14 1 -0.001825644 0.000967854 0.000273649 15 6 0.020610600 0.000687765 -0.023301351 16 1 -0.000783312 -0.000684724 0.000414971 17 1 0.000805618 -0.000076180 -0.001425882 18 16 -0.015096094 -0.007741690 0.032855621 19 8 -0.005446765 0.003127132 0.001616283 ------------------------------------------------------------------- Cartesian Forces: Max 0.039759306 RMS 0.011748342 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= -0.0024038290 Current lowest Hessian eigenvalue = 0.0002597875 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007312 at pt 19 Maximum DWI gradient std dev = 0.002621419 at pt 71 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.65699 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.568919 -1.145249 -0.214800 2 6 0 -1.459783 -1.378605 0.576201 3 6 0 -0.547631 -0.327018 0.860335 4 6 0 -0.803770 0.962049 0.342615 5 6 0 -1.952400 1.185300 -0.458311 6 6 0 -2.822290 0.145311 -0.735445 7 1 0 -3.255745 -1.957212 -0.453718 8 1 0 -1.255567 -2.375758 0.962622 9 1 0 -2.131814 2.178066 -0.868939 10 1 0 -3.697605 0.304166 -1.361650 11 8 0 1.557120 1.243427 -0.344636 12 6 0 0.298120 1.929474 0.415489 13 1 0 0.182985 2.854642 -0.157220 14 1 0 0.749495 2.103488 1.399912 15 6 0 0.760354 -0.606928 1.432403 16 1 0 1.147070 0.104848 2.162899 17 1 0 0.919228 -1.620120 1.798470 18 16 0 1.988073 -0.279176 -0.203377 19 8 0 1.755959 -1.359136 -1.132650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382143 0.000000 3 C 2.431260 1.420771 0.000000 4 C 2.804848 2.442044 1.412563 0.000000 5 C 2.422984 2.808290 2.449348 1.417983 0.000000 6 C 1.414501 2.428818 2.818454 2.429753 1.383867 7 H 1.089998 2.149651 3.423179 3.894665 3.402075 8 H 2.150667 1.088733 2.170017 3.424834 3.896891 9 H 3.415170 3.897430 3.431541 2.170314 1.089215 10 H 2.165641 3.405118 3.906142 3.422224 2.153639 11 O 4.769363 4.101792 2.889330 2.474932 3.511841 12 C 4.251012 3.749592 2.450498 1.468122 2.526294 13 H 4.855452 4.599670 3.419382 2.192128 2.727127 14 H 4.916651 4.205280 2.807319 2.198497 3.405334 15 C 3.753283 2.501515 1.454798 2.468970 3.761106 16 H 4.585277 3.393217 2.180640 2.802499 4.200575 17 H 4.055359 2.685511 2.168845 3.428678 4.605398 18 S 4.638577 3.701918 2.750194 3.103729 4.211533 19 O 4.426372 3.641641 3.216176 3.757196 4.547616 6 7 8 9 10 6 C 0.000000 7 H 2.165147 0.000000 8 H 3.419626 2.486345 0.000000 9 H 2.150970 4.305364 4.985954 0.000000 10 H 1.087908 2.476573 4.306714 2.491178 0.000000 11 O 4.531867 5.780974 4.766406 3.841442 5.434028 12 C 3.774234 5.337772 4.609590 2.759734 4.665369 13 H 4.087357 5.921715 5.539003 2.514476 4.797349 14 H 4.599114 5.997264 4.926981 3.668132 5.535385 15 C 4.254500 4.637863 2.722754 4.627851 5.339497 16 H 4.915064 5.521191 3.656054 4.923551 5.994418 17 H 4.851436 4.755669 2.449360 5.554291 5.916451 18 S 4.858279 5.511452 4.034403 4.842983 5.831708 19 O 4.835442 5.092723 3.806963 5.262710 5.706170 11 12 13 14 15 11 O 0.000000 12 C 1.622816 0.000000 13 H 2.125884 1.094160 0.000000 14 H 2.106042 1.096864 1.819293 0.000000 15 C 2.686358 2.771482 3.852626 2.710633 0.000000 16 H 2.784284 2.665225 3.724753 2.175955 1.090779 17 H 3.633141 3.859797 4.938651 3.748722 1.088946 18 S 1.588709 2.849048 3.616807 3.127572 2.071350 19 O 2.726506 3.916246 4.602351 4.406428 2.852462 16 17 18 19 16 H 0.000000 17 H 1.777705 0.000000 18 S 2.540477 2.635897 0.000000 19 O 3.657135 3.059362 1.443516 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): 1.7327710 0.8404313 0.7048348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1950737962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= 0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 0.000007 0.000005 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) = -0.455192326309E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-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=1.36D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.82D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-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 -0.002697861 0.002562766 -0.000194018 2 6 0.001152554 0.001646845 0.002969936 3 6 -0.000682962 -0.003381249 -0.007153957 4 6 0.002079957 -0.005451267 -0.007709607 5 6 0.003542375 0.001191584 0.004132259 6 6 -0.000643072 -0.002016118 0.002562447 7 1 0.000081616 -0.000033209 0.000016095 8 1 -0.000107204 0.000035850 0.000064209 9 1 0.000219391 0.000001797 0.000196449 10 1 0.000127034 0.000251228 0.000052045 11 8 -0.036937275 0.028136245 0.017797843 12 6 0.035062860 -0.018560526 -0.022361979 13 1 0.001490347 -0.001029038 -0.001417018 14 1 -0.001684288 0.000872389 0.000020991 15 6 0.019650383 0.000311091 -0.023174092 16 1 -0.000629481 -0.000700199 0.000202160 17 1 0.000885273 -0.000120518 -0.001517430 18 16 -0.015129489 -0.007527157 0.033639978 19 8 -0.005780159 0.003809487 0.001873689 ------------------------------------------------------------------- Cartesian Forces: Max 0.036937275 RMS 0.011221176 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007437 at pt 29 Maximum DWI gradient std dev = 0.002560469 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.92270 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.570391 -1.143893 -0.214798 2 6 0 -1.459221 -1.377804 0.577806 3 6 0 -0.547722 -0.328995 0.856333 4 6 0 -0.802376 0.959133 0.338247 5 6 0 -1.950513 1.185961 -0.456093 6 6 0 -2.822634 0.144334 -0.733982 7 1 0 -3.255328 -1.957384 -0.453532 8 1 0 -1.256417 -2.375608 0.963152 9 1 0 -2.130454 2.178161 -0.867582 10 1 0 -3.696820 0.305854 -1.361209 11 8 0 1.542598 1.254633 -0.337744 12 6 0 0.316354 1.919695 0.403535 13 1 0 0.191915 2.848236 -0.166083 14 1 0 0.739273 2.109050 1.400066 15 6 0 0.770928 -0.606905 1.419656 16 1 0 1.143553 0.100365 2.163775 17 1 0 0.925276 -1.621099 1.788220 18 16 0 1.984945 -0.280703 -0.196324 19 8 0 1.753482 -1.357393 -1.131816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384787 0.000000 3 C 2.429520 1.417183 0.000000 4 C 2.802580 2.439285 1.411572 0.000000 5 C 2.422950 2.807705 2.446503 1.414442 0.000000 6 C 1.411632 2.428289 2.815735 2.427965 1.386652 7 H 1.089909 2.150714 3.420311 3.892296 3.403405 8 H 2.152027 1.088685 2.168475 3.423034 3.896255 9 H 3.414046 3.896741 3.429688 2.168835 1.089111 10 H 2.164455 3.406073 3.903504 3.419464 2.154857 11 O 4.762848 4.096203 2.881517 2.458289 3.495790 12 C 4.254550 3.749205 2.451175 1.475973 2.532984 13 H 4.854873 4.597721 3.418654 2.193552 2.727134 14 H 4.913583 4.203289 2.809994 2.196918 3.395934 15 C 3.758219 2.505307 1.460619 2.469253 3.760193 16 H 4.582485 3.387435 2.180406 2.802976 4.197079 17 H 4.057031 2.685167 2.169717 3.427069 4.602900 18 S 4.636435 3.696646 2.743141 3.097115 4.207899 19 O 4.425199 3.639325 3.210278 3.749638 4.543658 6 7 8 9 10 6 C 0.000000 7 H 2.164046 0.000000 8 H 3.418100 2.485469 0.000000 9 H 2.152537 4.305753 4.985213 0.000000 10 H 1.087982 2.478112 4.306793 2.490522 0.000000 11 O 4.521616 5.774994 4.765025 3.824258 5.422100 12 C 3.781414 5.340713 4.608297 2.769370 4.671655 13 H 4.089144 5.921157 5.537272 2.516843 4.797321 14 H 4.593631 5.994043 4.928066 3.658188 5.527665 15 C 4.256314 4.641484 2.728889 4.626670 5.341079 16 H 4.912186 5.516774 3.651273 4.921940 5.991407 17 H 4.850267 4.755628 2.451490 5.552041 5.915727 18 S 4.856186 5.507984 4.029819 4.840776 5.829534 19 O 4.832628 5.090014 3.805936 5.258795 5.703053 11 12 13 14 15 11 O 0.000000 12 C 1.579708 0.000000 13 H 2.096039 1.096421 0.000000 14 H 2.096508 1.098996 1.816265 0.000000 15 C 2.673809 2.760951 3.845494 2.716211 0.000000 16 H 2.783733 2.663206 3.726211 2.186666 1.092151 17 H 3.629138 3.850372 4.932755 3.754900 1.090070 18 S 1.604035 2.825912 3.606401 3.132265 2.047349 19 O 2.738194 3.893834 4.588948 4.410814 2.835252 16 17 18 19 16 H 0.000000 17 H 1.775423 0.000000 18 S 2.534408 2.618773 0.000000 19 O 3.654859 3.046650 1.444985 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): 1.7392183 0.8430810 0.7059630 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4936085923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= 0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 0.000005 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) = -0.510831386111E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-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=1.35D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.37D-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 -0.002554157 0.002256318 0.000229560 2 6 0.000820995 0.001187262 0.002752005 3 6 0.000478809 -0.003745065 -0.007118702 4 6 0.002991125 -0.004870581 -0.007917889 5 6 0.003165945 0.001157584 0.003772995 6 6 -0.000589260 -0.001432608 0.002664548 7 1 0.000045181 -0.000016113 0.000041775 8 1 -0.000147735 0.000013884 0.000095626 9 1 0.000192574 0.000023691 0.000215488 10 1 0.000111267 0.000256316 0.000083412 11 8 -0.031758048 0.024957442 0.014752583 12 6 0.029639030 -0.016134860 -0.019876034 13 1 0.001170944 -0.000850004 -0.001254902 14 1 -0.001475003 0.000744247 -0.000190493 15 6 0.018094804 -0.000178036 -0.022348373 16 1 -0.000454376 -0.000703954 -0.000005601 17 1 0.000931401 -0.000172290 -0.001563306 18 16 -0.014623380 -0.007030357 0.033554151 19 8 -0.006040115 0.004537124 0.002113157 ------------------------------------------------------------------- Cartesian Forces: Max 0.033554151 RMS 0.010163517 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 = 0.000007435 at pt 29 Maximum DWI gradient std dev = 0.002786905 at pt 36 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 3.18836 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.571968 -1.142544 -0.214502 2 6 0 -1.458794 -1.377198 0.579476 3 6 0 -0.547078 -0.331452 0.851754 4 6 0 -0.800247 0.956130 0.333167 5 6 0 -1.948617 1.186672 -0.453827 6 6 0 -2.822993 0.143610 -0.732245 7 1 0 -3.255178 -1.957413 -0.453076 8 1 0 -1.257694 -2.375596 0.964031 9 1 0 -2.129129 2.178440 -0.865857 10 1 0 -3.696089 0.307811 -1.360417 11 8 0 1.528905 1.265636 -0.331566 12 6 0 0.333217 1.910430 0.391757 13 1 0 0.199476 2.842406 -0.174882 14 1 0 0.729250 2.114407 1.398796 15 6 0 0.781924 -0.607229 1.405743 16 1 0 1.140864 0.095202 2.163291 17 1 0 0.932421 -1.622643 1.776263 18 16 0 1.981545 -0.282314 -0.188332 19 8 0 1.750517 -1.355032 -1.130751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387307 0.000000 3 C 2.427951 1.413840 0.000000 4 C 2.800602 2.436960 1.410991 0.000000 5 C 2.423033 2.807324 2.444086 1.411122 0.000000 6 C 1.408994 2.427861 2.813277 2.426272 1.389254 7 H 1.089820 2.151700 3.417621 3.890193 3.404757 8 H 2.153293 1.088634 2.167050 3.421644 3.895825 9 H 3.413108 3.896267 3.428211 2.167401 1.089017 10 H 2.163400 3.407042 3.901106 3.416789 2.155913 11 O 4.757120 4.091566 2.874133 2.441845 3.480566 12 C 4.257733 3.749004 2.452051 1.482855 2.538820 13 H 4.854100 4.596082 3.418289 2.194446 2.726457 14 H 4.910041 4.201205 2.812561 2.194660 3.385835 15 C 3.763023 2.509259 1.466016 2.469367 3.759246 16 H 4.579413 3.381516 2.179750 2.803294 4.193507 17 H 4.058865 2.685228 2.170440 3.425600 4.600645 18 S 4.634129 3.691101 2.734617 3.089347 4.204115 19 O 4.423634 3.636626 3.202653 3.740444 4.538952 6 7 8 9 10 6 C 0.000000 7 H 2.163104 0.000000 8 H 3.416711 2.484554 0.000000 9 H 2.154028 4.306235 4.984690 0.000000 10 H 1.088053 2.479700 4.306914 2.489821 0.000000 11 O 4.512039 5.769771 4.764690 3.807872 5.410779 12 C 3.787703 5.343270 4.607441 2.777871 4.676944 13 H 4.090168 5.920328 5.536064 2.518074 4.796362 14 H 4.587353 5.990394 4.929209 3.647340 5.519119 15 C 4.257954 4.645040 2.735374 4.625402 5.342428 16 H 4.909036 5.512149 3.646388 4.920210 5.988141 17 H 4.849268 4.755840 2.454234 5.549966 5.915110 18 S 4.853950 5.504481 4.025226 4.838593 5.827311 19 O 4.829258 5.087150 3.805128 5.254260 5.699414 11 12 13 14 15 11 O 0.000000 12 C 1.539034 0.000000 13 H 2.068365 1.098884 0.000000 14 H 2.086627 1.101170 1.813037 0.000000 15 C 2.661549 2.751019 3.838957 2.722154 0.000000 16 H 2.782948 2.661893 3.728322 2.197968 1.093676 17 H 3.625037 3.841680 4.927559 3.761556 1.091330 18 S 1.619119 2.803857 3.597196 3.135520 2.021320 19 O 2.748765 3.871694 4.575795 4.413457 2.816236 16 17 18 19 16 H 0.000000 17 H 1.773198 0.000000 18 S 2.525746 2.599380 0.000000 19 O 3.650420 3.031770 1.446462 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): 1.7460914 0.8458724 0.7070829 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8086693058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= 0.000028 -0.000053 -0.000197 Rot= 1.000000 -0.000002 -0.000009 0.000004 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) = -0.559134691229E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.14D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-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 -0.002333295 0.001910394 0.000707969 2 6 0.000482961 0.000676984 0.002421425 3 6 0.001601532 -0.003919564 -0.007067811 4 6 0.003655623 -0.004382258 -0.007849944 5 6 0.002695073 0.001038067 0.003248075 6 6 -0.000534764 -0.000787223 0.002721046 7 1 -0.000004221 0.000010033 0.000079257 8 1 -0.000184420 -0.000005477 0.000133017 9 1 0.000156463 0.000046025 0.000237780 10 1 0.000082234 0.000253830 0.000125987 11 8 -0.024430947 0.020297308 0.010539983 12 6 0.022277426 -0.012357181 -0.016211806 13 1 0.000785485 -0.000623762 -0.001056425 14 1 -0.001220562 0.000603288 -0.000330160 15 6 0.015970514 -0.000773966 -0.020748590 16 1 -0.000278786 -0.000700834 -0.000181731 17 1 0.000928337 -0.000231744 -0.001550375 18 16 -0.013413690 -0.006311007 0.032484516 19 8 -0.006234962 0.005257088 0.002297787 ------------------------------------------------------------------- Cartesian Forces: Max 0.032484516 RMS 0.008663654 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 = 0.000007038 at pt 29 Maximum DWI gradient std dev = 0.003418288 at pt 36 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 = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 3.45389 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573717 -1.141159 -0.213738 2 6 0 -1.458526 -1.376866 0.581228 3 6 0 -0.545435 -0.334560 0.846143 4 6 0 -0.797222 0.952784 0.327071 5 6 0 -1.946693 1.187417 -0.451513 6 6 0 -2.823405 0.143232 -0.730075 7 1 0 -3.255529 -1.957155 -0.452079 8 1 0 -1.259584 -2.375748 0.965489 9 1 0 -2.127881 2.178989 -0.863506 10 1 0 -3.695544 0.310160 -1.358977 11 8 0 1.516837 1.276121 -0.326693 12 6 0 0.347676 1.902409 0.380470 13 1 0 0.204998 2.837477 -0.183729 14 1 0 0.719351 2.119699 1.396190 15 6 0 0.793590 -0.608146 1.390169 16 1 0 1.139111 0.088875 2.161305 17 1 0 0.940908 -1.625130 1.761938 18 16 0 1.977835 -0.284058 -0.178941 19 8 0 1.746752 -1.351703 -1.129355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389669 0.000000 3 C 2.426495 1.410786 0.000000 4 C 2.798751 2.434993 1.410704 0.000000 5 C 2.423213 2.807207 2.442100 1.408024 0.000000 6 C 1.406630 2.427573 2.811031 2.424531 1.391597 7 H 1.089735 2.152598 3.415085 3.888200 3.406080 8 H 2.154468 1.088576 2.165802 3.420597 3.895659 9 H 3.412382 3.896075 3.427092 2.166034 1.088936 10 H 2.162497 3.408035 3.898898 3.414088 2.156745 11 O 4.752750 4.088453 2.867543 2.426277 3.466914 12 C 4.260391 3.749176 2.453269 1.488432 2.543137 13 H 4.853010 4.594906 3.418421 2.194864 2.724736 14 H 4.906054 4.199200 2.815248 2.191962 3.375049 15 C 3.767675 2.513432 1.470986 2.469284 3.758323 16 H 4.575904 3.375315 2.178679 2.803593 4.189964 17 H 4.060802 2.685702 2.171052 3.424264 4.598699 18 S 4.631680 3.685195 2.724012 3.080060 4.200174 19 O 4.421441 3.633254 3.192381 3.728759 4.533006 6 7 8 9 10 6 C 0.000000 7 H 2.162322 0.000000 8 H 3.415514 2.483650 0.000000 9 H 2.155426 4.306803 4.984455 0.000000 10 H 1.088122 2.481289 4.307104 2.489092 0.000000 11 O 4.503760 5.765871 4.765962 3.793060 5.400705 12 C 3.792594 5.345322 4.607403 2.784305 4.680659 13 H 4.090070 5.919101 5.535649 2.517544 4.794035 14 H 4.580234 5.986360 4.930591 3.635447 5.509689 15 C 4.259419 4.648555 2.742315 4.624085 5.343539 16 H 4.905564 5.507165 3.641164 4.918464 5.984583 17 H 4.848431 4.756280 2.457625 5.548130 5.914571 18 S 4.851622 5.501087 4.020668 4.836541 5.825188 19 O 4.824997 5.084102 3.804615 5.248737 5.695007 11 12 13 14 15 11 O 0.000000 12 C 1.503082 0.000000 13 H 2.044308 1.101376 0.000000 14 H 2.077483 1.103197 1.809947 0.000000 15 C 2.649747 2.742484 3.833525 2.728862 0.000000 16 H 2.782510 2.662076 3.731831 2.210395 1.095387 17 H 3.620957 3.834568 4.923622 3.769165 1.092782 18 S 1.633557 2.784062 3.589841 3.137335 1.992379 19 O 2.757279 3.850485 4.562943 4.414133 2.794530 16 17 18 19 16 H 0.000000 17 H 1.771042 0.000000 18 S 2.513820 2.576957 0.000000 19 O 3.643204 3.013922 1.447948 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): 1.7535369 0.8488349 0.7081687 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1371187670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= 0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 -0.000022 0.000004 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) = -0.598251091203E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-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=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-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 -0.002061211 0.001555811 0.001214622 2 6 0.000182333 0.000150419 0.001972371 3 6 0.002559564 -0.003909147 -0.006994167 4 6 0.003939972 -0.003969057 -0.007452944 5 6 0.002130029 0.000826730 0.002565118 6 6 -0.000512602 -0.000156817 0.002716790 7 1 -0.000067342 0.000044835 0.000132518 8 1 -0.000212123 -0.000020452 0.000172177 9 1 0.000110605 0.000065971 0.000260174 10 1 0.000036264 0.000240734 0.000179599 11 8 -0.015752446 0.014703767 0.005660213 12 6 0.013873328 -0.007665090 -0.011821610 13 1 0.000378501 -0.000377622 -0.000834869 14 1 -0.000943933 0.000470383 -0.000384103 15 6 0.013250565 -0.001467372 -0.018211343 16 1 -0.000129494 -0.000695254 -0.000294726 17 1 0.000855641 -0.000298997 -0.001460200 18 16 -0.011276438 -0.005387746 0.030212784 19 8 -0.006361213 0.005888903 0.002367595 ------------------------------------------------------------------- Cartesian Forces: Max 0.030212784 RMS 0.006935385 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 = 0.000005857 at pt 33 Maximum DWI gradient std dev = 0.004432261 at pt 36 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 = 0.26517 NET REACTION COORDINATE UP TO THIS POINT = 3.71906 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.575731 -1.139700 -0.212209 2 6 0 -1.458448 -1.376973 0.582993 3 6 0 -0.542430 -0.338543 0.838879 4 6 0 -0.793175 0.948821 0.319660 5 6 0 -1.944802 1.188131 -0.449258 6 6 0 -2.823966 0.143337 -0.727267 7 1 0 -3.256860 -1.956340 -0.449977 8 1 0 -1.262319 -2.376108 0.967854 9 1 0 -2.126868 2.179918 -0.860183 10 1 0 -3.695527 0.313001 -1.356355 11 8 0 1.507779 1.285491 -0.324043 12 6 0 0.358103 1.896810 0.370219 13 1 0 0.207448 2.833986 -0.192624 14 1 0 0.709682 2.125122 1.392349 15 6 0 0.805789 -0.610118 1.372891 16 1 0 1.138303 0.080647 2.157919 17 1 0 0.950604 -1.629221 1.744783 18 16 0 1.974012 -0.285944 -0.167751 19 8 0 1.741731 -1.346901 -1.127541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391749 0.000000 3 C 2.425067 1.408156 0.000000 4 C 2.796840 2.433362 1.410592 0.000000 5 C 2.423440 2.807462 2.440631 1.405258 0.000000 6 C 1.404667 2.427501 2.808990 2.422596 1.393489 7 H 1.089665 2.153364 3.412703 3.886135 3.407227 8 H 2.155529 1.088511 2.164842 3.419854 3.895868 9 H 3.411922 3.896282 3.426354 2.164801 1.088874 10 H 2.161794 3.409048 3.896869 3.411296 2.157247 11 O 4.750696 4.087779 2.862383 2.412901 3.456223 12 C 4.262276 3.750038 2.455078 1.492206 2.545022 13 H 4.851459 4.594449 3.419248 2.194887 2.721559 14 H 4.901796 4.197679 2.818468 2.189275 3.363890 15 C 3.771959 2.517692 1.475336 2.469063 3.757616 16 H 4.571740 3.368704 2.177258 2.804199 4.186817 17 H 4.062571 2.686432 2.171557 3.423162 4.597245 18 S 4.629366 3.679095 2.710821 3.069126 4.196337 19 O 4.418285 3.628771 3.178205 3.713553 4.525150 6 7 8 9 10 6 C 0.000000 7 H 2.161696 0.000000 8 H 3.414642 2.482870 0.000000 9 H 2.156680 4.307409 4.984629 0.000000 10 H 1.088190 2.482712 4.307407 2.488424 0.000000 11 O 4.497902 5.764296 4.769669 3.781284 5.393126 12 C 3.795352 5.346722 4.608770 2.787313 4.682032 13 H 4.088386 5.917337 5.536425 2.514453 4.789870 14 H 4.572407 5.982136 4.932550 3.622557 5.499547 15 C 4.260689 4.651911 2.749517 4.622920 5.344415 16 H 4.901816 5.501627 3.635229 4.917034 5.980805 17 H 4.847717 4.756756 2.461399 5.546730 5.914035 18 S 4.849528 5.498353 4.016493 4.834992 5.823675 19 O 4.819400 5.080986 3.804505 5.241754 5.689588 11 12 13 14 15 11 O 0.000000 12 C 1.475624 0.000000 13 H 2.026319 1.103534 0.000000 14 H 2.070735 1.104756 1.807447 0.000000 15 C 2.639262 2.736871 3.830235 2.736997 0.000000 16 H 2.783576 2.665152 3.737970 2.224790 1.097265 17 H 3.617461 3.830585 4.921995 3.778537 1.094462 18 S 1.646575 2.768572 3.585433 3.137783 1.960462 19 O 2.762214 3.831367 4.550594 4.412473 2.769656 16 17 18 19 16 H 0.000000 17 H 1.769057 0.000000 18 S 2.498307 2.551380 0.000000 19 O 3.632666 2.992629 1.449407 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): 1.7615394 0.8519041 0.7091390 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4628571912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000019 -0.000064 -0.000247 Rot= 1.000000 -0.000023 -0.000039 0.000004 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) = -0.628034333305E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-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=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001794844 0.001227311 0.001691185 2 6 -0.000024824 -0.000334884 0.001405861 3 6 0.003153276 -0.003716923 -0.006830116 4 6 0.003769982 -0.003551858 -0.006704651 5 6 0.001501635 0.000538379 0.001774072 6 6 -0.000575161 0.000338169 0.002632282 7 1 -0.000141675 0.000083722 0.000203932 8 1 -0.000222863 -0.000029772 0.000201272 9 1 0.000057205 0.000077678 0.000272781 10 1 -0.000028715 0.000213693 0.000240247 11 8 -0.007600808 0.009361861 0.001281353 12 6 0.006369847 -0.003218969 -0.007754768 13 1 0.000036510 -0.000167204 -0.000623065 14 1 -0.000674685 0.000365955 -0.000367052 15 6 0.009967548 -0.002212839 -0.014591274 16 1 -0.000045081 -0.000688612 -0.000305268 17 1 0.000693937 -0.000369589 -0.001274546 18 16 -0.008053453 -0.004227967 0.026512507 19 8 -0.006387831 0.006311851 0.002235248 ------------------------------------------------------------------- Cartesian Forces: Max 0.026512507 RMS 0.005324236 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 = 0.000003898 at pt 33 Maximum DWI gradient std dev = 0.004972630 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 = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 3.98358 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578122 -1.138173 -0.209578 2 6 0 -1.458555 -1.377725 0.584499 3 6 0 -0.537956 -0.343482 0.829549 4 6 0 -0.788256 0.944169 0.310972 5 6 0 -1.943138 1.188664 -0.447348 6 6 0 -2.824898 0.143994 -0.723681 7 1 0 -3.259901 -1.954645 -0.445864 8 1 0 -1.265956 -2.376727 0.971272 9 1 0 -2.126401 2.181234 -0.855735 10 1 0 -3.696699 0.316247 -1.351845 11 8 0 1.502964 1.293150 -0.324231 12 6 0 0.363467 1.894494 0.361309 13 1 0 0.206251 2.832249 -0.201557 14 1 0 0.700713 2.130842 1.387351 15 6 0 0.817324 -0.613759 1.355449 16 1 0 1.137802 0.069801 2.154262 17 1 0 0.960159 -1.635707 1.725655 18 16 0 1.970820 -0.287792 -0.155055 19 8 0 1.735059 -1.340191 -1.125394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393332 0.000000 3 C 2.423550 1.406133 0.000000 4 C 2.794771 2.432141 1.410538 0.000000 5 C 2.423615 2.808180 2.439769 1.403061 0.000000 6 C 1.403265 2.427726 2.807179 2.420474 1.394702 7 H 1.089624 2.153911 3.410500 3.883936 3.407970 8 H 2.156433 1.088436 2.164291 3.419437 3.896546 9 H 3.411749 3.896983 3.426008 2.163831 1.088835 10 H 2.161325 3.410023 3.895045 3.408561 2.157360 11 O 4.751815 4.090227 2.859218 2.403115 3.449884 12 C 4.263324 3.751932 2.457713 1.494027 2.544121 13 H 4.849438 4.594925 3.420861 2.194669 2.716921 14 H 4.897694 4.197267 2.822716 2.187193 3.353173 15 C 3.775364 2.521435 1.478650 2.469000 3.757520 16 H 4.566732 3.361630 2.175738 2.805698 4.184785 17 H 4.063508 2.686814 2.171911 3.422578 4.596536 18 S 4.628066 3.673623 2.695645 3.057353 4.193379 19 O 4.413962 3.622749 3.159403 3.694397 4.514863 6 7 8 9 10 6 C 0.000000 7 H 2.161180 0.000000 8 H 3.414264 2.482387 0.000000 9 H 2.157703 4.307936 4.985311 0.000000 10 H 1.088255 2.483656 4.307841 2.487999 0.000000 11 O 4.495610 5.766096 4.776322 3.774054 5.389511 12 C 3.795672 5.347542 4.611985 2.786191 4.680888 13 H 4.084996 5.915087 5.538623 2.508593 4.783979 14 H 4.564422 5.978156 4.935493 3.609231 5.489370 15 C 4.261778 4.654726 2.756031 4.622428 5.345162 16 H 4.898066 5.495347 3.628088 4.916630 5.977117 17 H 4.846982 4.756692 2.464506 5.546121 5.913328 18 S 4.848575 5.497583 4.013599 4.834693 5.823911 19 O 4.812212 5.078281 3.804800 5.232974 5.683226 11 12 13 14 15 11 O 0.000000 12 C 1.459463 0.000000 13 H 2.016268 1.104951 0.000000 14 H 2.067570 1.105603 1.805849 0.000000 15 C 2.632058 2.735989 3.830489 2.747263 0.000000 16 H 2.787984 2.672785 3.748171 2.242117 1.099119 17 H 3.615919 3.831423 4.923936 3.790601 1.096281 18 S 1.657374 2.759092 3.584762 3.137193 1.928322 19 O 2.762285 3.815067 4.538720 4.408155 2.743086 16 17 18 19 16 H 0.000000 17 H 1.767490 0.000000 18 S 2.480874 2.524951 0.000000 19 O 3.619522 2.969222 1.450753 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): 1.7696710 0.8547980 0.7098475 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7525845864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000097 -0.000080 -0.000222 Rot= 1.000000 -0.000036 -0.000058 0.000007 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) = -0.650257653131E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-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=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-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 -0.001633404 0.000951069 0.002035321 2 6 -0.000108135 -0.000692765 0.000768123 3 6 0.003168751 -0.003354477 -0.006428555 4 6 0.003249077 -0.003050412 -0.005737139 5 6 0.000922902 0.000229862 0.001018194 6 6 -0.000761558 0.000574781 0.002476832 7 1 -0.000215140 0.000115006 0.000284266 8 1 -0.000208464 -0.000034108 0.000198983 9 1 0.000007330 0.000072540 0.000259133 10 1 -0.000104055 0.000175539 0.000296618 11 8 -0.002188695 0.005607176 -0.001251072 12 6 0.001905014 -0.000480045 -0.005183208 13 1 -0.000145213 -0.000051772 -0.000475370 14 1 -0.000453775 0.000296927 -0.000327169 15 6 0.006485350 -0.002863832 -0.010186304 16 1 -0.000058173 -0.000675560 -0.000197813 17 1 0.000457187 -0.000424370 -0.001007368 18 16 -0.004074309 -0.002825267 0.021610502 19 8 -0.006244691 0.006429706 0.001846025 ------------------------------------------------------------------- Cartesian Forces: Max 0.021610502 RMS 0.004048053 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 = 0.000002038 at pt 33 Maximum DWI gradient std dev = 0.004028605 at pt 35 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 = 0.26431 NET REACTION COORDINATE UP TO THIS POINT = 4.24790 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.581144 -1.136629 -0.205670 2 6 0 -1.458787 -1.379224 0.585308 3 6 0 -0.532548 -0.349188 0.818357 4 6 0 -0.782848 0.939032 0.301310 5 6 0 -1.941868 1.188832 -0.446073 6 6 0 -2.826571 0.145049 -0.719265 7 1 0 -3.265362 -1.951951 -0.438822 8 1 0 -1.270153 -2.377672 0.975226 9 1 0 -2.126691 2.182667 -0.850596 10 1 0 -3.699832 0.319679 -1.344839 11 8 0 1.502018 1.299256 -0.326599 12 6 0 0.365221 1.894626 0.352913 13 1 0 0.202559 2.831551 -0.211187 14 1 0 0.692765 2.136970 1.381030 15 6 0 0.826414 -0.619483 1.340618 16 1 0 1.135905 0.055978 2.152635 17 1 0 0.967298 -1.645031 1.706704 18 16 0 1.969365 -0.289209 -0.141878 19 8 0 1.726634 -1.331386 -1.123260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394340 0.000000 3 C 2.421867 1.404708 0.000000 4 C 2.792716 2.431431 1.410495 0.000000 5 C 2.423682 2.809275 2.439359 1.401538 0.000000 6 C 1.402396 2.428199 2.805546 2.418426 1.395283 7 H 1.089616 2.154199 3.408463 3.881810 3.408255 8 H 2.157174 1.088355 2.164121 3.419379 3.897595 9 H 3.411771 3.898074 3.425928 2.163199 1.088809 10 H 2.161019 3.410869 3.893390 3.406201 2.157231 11 O 4.756088 4.095387 2.857928 2.396799 3.447727 12 C 4.263987 3.754878 2.461164 1.494619 2.541493 13 H 4.847214 4.596205 3.423075 2.194381 2.711506 14 H 4.894134 4.198329 2.828246 2.185929 3.343436 15 C 3.777551 2.523855 1.480741 2.469585 3.758411 16 H 4.560742 3.353915 2.174441 2.808701 4.184415 17 H 4.062891 2.685902 2.172074 3.422794 4.596572 18 S 4.629181 3.670035 2.680526 3.046255 4.192241 19 O 4.408724 3.615024 3.136637 3.671743 4.501998 6 7 8 9 10 6 C 0.000000 7 H 2.160693 0.000000 8 H 3.414361 2.482263 0.000000 9 H 2.158463 4.308270 4.986379 0.000000 10 H 1.088313 2.483935 4.308335 2.487925 0.000000 11 O 4.497006 5.771555 4.785341 3.771276 5.390328 12 C 3.794485 5.348283 4.616737 2.782271 4.678406 13 H 4.080571 5.912713 5.541883 2.501060 4.777376 14 H 4.556831 5.974772 4.939607 3.596050 5.479764 15 C 4.262854 4.656663 2.760496 4.623234 5.346084 16 H 4.894584 5.488040 3.619125 4.918001 5.973794 17 H 4.845941 4.755301 2.465362 5.546514 5.912200 18 S 4.850047 5.500478 4.012989 4.836334 5.827320 19 O 4.803618 5.076769 3.805141 5.222167 5.676412 11 12 13 14 15 11 O 0.000000 12 C 1.452071 0.000000 13 H 2.012422 1.105666 0.000000 14 H 2.067040 1.105912 1.804966 0.000000 15 C 2.630135 2.740256 3.834961 2.759986 0.000000 16 H 2.797567 2.685811 3.763322 2.263244 1.100638 17 H 3.617882 3.837241 4.929799 3.805911 1.098006 18 S 1.666060 2.754493 3.586858 3.136128 1.900845 19 O 2.757788 3.799958 4.526006 4.401119 2.718068 16 17 18 19 16 H 0.000000 17 H 1.766555 0.000000 18 S 2.465482 2.501929 0.000000 19 O 3.606276 2.946805 1.451951 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): 1.7774533 0.8571227 0.7101765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9806456918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000214 -0.000117 -0.000151 Rot= 1.000000 -0.000039 -0.000072 0.000015 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) = -0.667099729873E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-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=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-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 -0.001640813 0.000715124 0.002174389 2 6 -0.000131730 -0.000872791 0.000151088 3 6 0.002643087 -0.002867932 -0.005659996 4 6 0.002623400 -0.002505864 -0.004800605 5 6 0.000509412 -0.000043944 0.000432895 6 6 -0.001036803 0.000571488 0.002309371 7 1 -0.000269678 0.000128498 0.000348681 8 1 -0.000170095 -0.000037624 0.000151362 9 1 -0.000022855 0.000048310 0.000210117 10 1 -0.000169651 0.000139246 0.000337023 11 8 0.000387029 0.003476266 -0.001913342 12 6 0.000375560 0.000367971 -0.004063660 13 1 -0.000168430 -0.000030315 -0.000412664 14 1 -0.000305674 0.000246024 -0.000302423 15 6 0.003472793 -0.003194183 -0.005954081 16 1 -0.000144333 -0.000645546 -0.000034986 17 1 0.000215275 -0.000433870 -0.000724510 18 16 -0.000314199 -0.001358646 0.016470807 19 8 -0.005852297 0.006297789 0.001280533 ------------------------------------------------------------------- Cartesian Forces: Max 0.016470807 RMS 0.003079843 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 = 0.000001044 at pt 33 Maximum DWI gradient std dev = 0.003710730 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 = 0.26449 NET REACTION COORDINATE UP TO THIS POINT = 4.51239 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.585204 -1.135171 -0.200572 2 6 0 -1.459169 -1.381386 0.585029 3 6 0 -0.527173 -0.355293 0.806229 4 6 0 -0.777318 0.933655 0.290941 5 6 0 -1.941001 1.188462 -0.445596 6 6 0 -2.829394 0.146245 -0.713955 7 1 0 -3.273571 -1.948477 -0.428553 8 1 0 -1.274276 -2.379075 0.978442 9 1 0 -2.127542 2.183693 -0.845817 10 1 0 -3.705432 0.323236 -1.335050 11 8 0 1.503888 1.304169 -0.329820 12 6 0 0.365757 1.895423 0.343903 13 1 0 0.198464 2.830513 -0.222627 14 1 0 0.685704 2.143368 1.373174 15 6 0 0.832004 -0.627041 1.330363 16 1 0 1.130967 0.039582 2.154820 17 1 0 0.970570 -1.656730 1.689831 18 16 0 1.970366 -0.289820 -0.129226 19 8 0 1.716778 -1.320469 -1.121580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394900 0.000000 3 C 2.420197 1.403714 0.000000 4 C 2.791071 2.431218 1.410490 0.000000 5 C 2.423697 2.810422 2.439090 1.400562 0.000000 6 C 1.401862 2.428689 2.804055 2.416784 1.395520 7 H 1.089629 2.154297 3.406703 3.880159 3.408287 8 H 2.157754 1.088275 2.164142 3.419620 3.898683 9 H 3.411840 3.899209 3.425915 2.162850 1.088788 10 H 2.160764 3.411471 3.891891 3.404454 2.157072 11 O 4.763167 4.102299 2.858257 2.393016 3.448775 12 C 4.264871 3.758454 2.465116 1.494799 2.538550 13 H 4.845198 4.597842 3.425560 2.194077 2.706170 14 H 4.891251 4.200660 2.834750 2.185193 3.334569 15 C 3.778792 2.524685 1.481865 2.471050 3.760272 16 H 4.553883 3.345475 2.173488 2.813354 4.185580 17 H 4.060686 2.683287 2.172031 3.423755 4.597000 18 S 4.633889 3.669249 2.667782 3.036972 4.193352 19 O 4.403367 3.605948 3.111804 3.646478 4.486762 6 7 8 9 10 6 C 0.000000 7 H 2.160233 0.000000 8 H 3.414650 2.482384 0.000000 9 H 2.158976 4.308401 4.987468 0.000000 10 H 1.088360 2.483731 4.308741 2.488048 0.000000 11 O 4.501741 5.780447 4.795418 3.771882 5.395343 12 C 3.793109 5.349483 4.622087 2.777603 4.676028 13 H 4.076104 5.910683 5.545389 2.493401 4.771198 14 H 4.549783 5.972041 4.944676 3.583281 5.470780 15 C 4.264158 4.657867 2.762225 4.625463 5.347503 16 H 4.891391 5.479612 3.608180 4.921272 5.970796 17 H 4.844443 4.752409 2.463166 5.547671 5.910597 18 S 4.854869 5.508141 4.014924 4.839899 5.834769 19 O 4.794276 5.077230 3.804883 5.209030 5.669894 11 12 13 14 15 11 O 0.000000 12 C 1.448732 0.000000 13 H 2.011304 1.106045 0.000000 14 H 2.067334 1.106003 1.804482 0.000000 15 C 2.633859 2.748330 3.842894 2.774600 0.000000 16 H 2.812772 2.703537 3.783003 2.288043 1.101587 17 H 3.623582 3.846441 4.938521 3.823893 1.099398 18 S 1.672914 2.752073 3.589546 3.134959 1.881485 19 O 2.749715 3.783498 4.510437 4.391478 2.697349 16 17 18 19 16 H 0.000000 17 H 1.766187 0.000000 18 S 2.455598 2.485358 0.000000 19 O 3.595512 2.928127 1.453035 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): 1.7848585 0.8585525 0.7100815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1419737357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000343 -0.000173 -0.000073 Rot= 1.000000 -0.000029 -0.000078 0.000027 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) = -0.680238387970E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-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 -0.001763181 0.000506816 0.002130130 2 6 -0.000189284 -0.000899265 -0.000341396 3 6 0.001894696 -0.002350580 -0.004605493 4 6 0.002054823 -0.002046862 -0.004028267 5 6 0.000264660 -0.000274158 0.000024856 6 6 -0.001318452 0.000469430 0.002179518 7 1 -0.000294066 0.000125698 0.000374976 8 1 -0.000122070 -0.000045221 0.000072482 9 1 -0.000027158 0.000014535 0.000135708 10 1 -0.000211651 0.000115849 0.000358313 11 8 0.001540799 0.002181884 -0.001631544 12 6 0.000180450 0.000248095 -0.003585030 13 1 -0.000115969 -0.000057745 -0.000396269 14 1 -0.000218969 0.000198340 -0.000287665 15 6 0.001440677 -0.003070124 -0.002898302 16 1 -0.000227265 -0.000585155 0.000085363 17 1 0.000045904 -0.000387414 -0.000495981 18 16 0.002256512 -0.000191923 0.012200255 19 8 -0.005190455 0.006047799 0.000708347 ------------------------------------------------------------------- Cartesian Forces: Max 0.012200255 RMS 0.002416812 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 = 0.000000393 at pt 33 Maximum DWI gradient std dev = 0.003715334 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 = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 4.77692 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.590528 -1.133918 -0.194645 2 6 0 -1.459852 -1.383957 0.583577 3 6 0 -0.522688 -0.361346 0.794525 4 6 0 -0.772036 0.928213 0.280263 5 6 0 -1.940467 1.187431 -0.445985 6 6 0 -2.833571 0.147408 -0.707795 7 1 0 -3.284087 -1.944683 -0.415886 8 1 0 -1.277761 -2.381056 0.979608 9 1 0 -2.128380 2.183806 -0.842651 10 1 0 -3.713433 0.327000 -1.322773 11 8 0 1.507987 1.307876 -0.332758 12 6 0 0.366407 1.895621 0.334007 13 1 0 0.195471 2.828133 -0.236226 14 1 0 0.679270 2.149596 1.364044 15 6 0 0.834405 -0.635332 1.324531 16 1 0 1.123064 0.022313 2.160312 17 1 0 0.970486 -1.669188 1.675866 18 16 0 1.973585 -0.289589 -0.117683 19 8 0 1.706405 -1.307782 -1.120691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395199 0.000000 3 C 2.418944 1.403035 0.000000 4 C 2.790132 2.431299 1.410532 0.000000 5 C 2.423718 2.811232 2.438785 1.399951 0.000000 6 C 1.401496 2.428956 2.802852 2.415749 1.395645 7 H 1.089638 2.154339 3.405492 3.879246 3.408278 8 H 2.158143 1.088212 2.164168 3.419957 3.899435 9 H 3.411860 3.899999 3.425842 2.162665 1.088770 10 H 2.160525 3.411769 3.890710 3.403380 2.156967 11 O 4.772763 4.110195 2.860194 2.391328 3.452415 12 C 4.266269 3.762066 2.469103 1.494932 2.536058 13 H 4.843694 4.599334 3.427970 2.193748 2.701506 14 H 4.889024 4.203684 2.841458 2.184639 3.326408 15 C 3.779769 2.524493 1.482457 2.473019 3.762594 16 H 4.546807 3.336935 2.172801 2.818979 4.187541 17 H 4.057850 2.679738 2.171815 3.424994 4.597409 18 S 4.642191 3.671225 2.658693 3.029824 4.196328 19 O 4.399025 3.596598 3.087499 3.620085 4.470010 6 7 8 9 10 6 C 0.000000 7 H 2.159866 0.000000 8 H 3.414822 2.482573 0.000000 9 H 2.159259 4.308388 4.988201 0.000000 10 H 1.088397 2.483410 4.308947 2.488100 0.000000 11 O 4.509598 5.792239 4.805301 3.774972 5.404209 12 C 3.792290 5.351298 4.627101 2.773363 4.674462 13 H 4.072316 5.909262 5.548362 2.486603 4.766108 14 H 4.543273 5.969880 4.950209 3.571215 5.462296 15 C 4.265804 4.658909 2.761842 4.628425 5.349499 16 H 4.888419 5.470726 3.596415 4.925619 5.967949 17 H 4.842800 4.748970 2.458892 5.549006 5.908951 18 S 4.862915 5.520088 4.018648 4.844520 5.845904 19 O 4.785336 5.080099 3.803737 5.193656 5.664626 11 12 13 14 15 11 O 0.000000 12 C 1.446798 0.000000 13 H 2.010771 1.106329 0.000000 14 H 2.067462 1.106057 1.804255 0.000000 15 C 2.641284 2.757877 3.852245 2.789525 0.000000 16 H 2.831296 2.723454 3.804793 2.314374 1.101975 17 H 3.631307 3.856599 4.947993 3.842544 1.100369 18 S 1.677776 2.749943 3.591090 3.133749 1.870093 19 O 2.738955 3.764775 4.491213 4.379768 2.681731 16 17 18 19 16 H 0.000000 17 H 1.766109 0.000000 18 S 2.451515 2.475139 0.000000 19 O 3.588094 2.914262 1.454004 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): 1.7922072 0.8589601 0.7095890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2461508609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000435 -0.000219 -0.000030 Rot= 1.000000 -0.000010 -0.000078 0.000036 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) = -0.690993364005E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-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=1.30D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-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 -0.001878045 0.000348431 0.001989940 2 6 -0.000290923 -0.000839990 -0.000633490 3 6 0.001233128 -0.001903402 -0.003559248 4 6 0.001593140 -0.001727442 -0.003421706 5 6 0.000129091 -0.000455914 -0.000254581 6 6 -0.001538552 0.000376637 0.002083402 7 1 -0.000291103 0.000114149 0.000364817 8 1 -0.000082608 -0.000055668 -0.000003058 9 1 -0.000014730 -0.000015961 0.000058053 10 1 -0.000230667 0.000104310 0.000364019 11 8 0.002161066 0.001321118 -0.001070276 12 6 0.000275370 -0.000082377 -0.003263409 13 1 -0.000057286 -0.000092715 -0.000386007 14 1 -0.000172590 0.000156411 -0.000272135 15 6 0.000388439 -0.002607524 -0.001273012 16 1 -0.000257530 -0.000491636 0.000126497 17 1 -0.000030783 -0.000309569 -0.000342081 18 16 0.003413795 0.000421984 0.009254467 19 8 -0.004349212 0.005739157 0.000237808 ------------------------------------------------------------------- Cartesian Forces: Max 0.009254467 RMS 0.002002194 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 = 0.000000083 at pt 32 Maximum DWI gradient std dev = 0.003856306 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 = 0.26491 NET REACTION COORDINATE UP TO THIS POINT = 5.04183 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.597009 -1.132879 -0.188226 2 6 0 -1.460972 -1.386696 0.581261 3 6 0 -0.519368 -0.367111 0.783986 4 6 0 -0.767222 0.922748 0.269578 5 6 0 -1.940182 1.185735 -0.447208 6 6 0 -2.839041 0.148515 -0.700900 7 1 0 -3.296076 -1.940912 -0.401968 8 1 0 -1.280552 -2.383609 0.978426 9 1 0 -2.128724 2.182824 -0.841764 10 1 0 -3.723403 0.331055 -1.308556 11 8 0 1.513967 1.310472 -0.334716 12 6 0 0.367457 1.894849 0.323462 13 1 0 0.193919 2.824196 -0.251625 14 1 0 0.673047 2.155450 1.354110 15 6 0 0.834785 -0.643224 1.321432 16 1 0 1.113532 0.006111 2.167093 17 1 0 0.968675 -1.680788 1.664594 18 16 0 1.978157 -0.288860 -0.107203 19 8 0 1.696487 -1.293828 -1.120730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395390 0.000000 3 C 2.418303 1.402594 0.000000 4 C 2.789858 2.431454 1.410597 0.000000 5 C 2.423729 2.811546 2.438418 1.399564 0.000000 6 C 1.401208 2.428968 2.802078 2.415305 1.395755 7 H 1.089632 2.154414 3.404915 3.878998 3.408287 8 H 2.158347 1.088176 2.164134 3.420230 3.899713 9 H 3.411787 3.900304 3.425677 2.162536 1.088765 10 H 2.160326 3.411843 3.889989 3.402883 2.156913 11 O 4.784511 4.118737 2.863604 2.391510 3.458230 12 C 4.268140 3.765388 2.472853 1.495118 2.534161 13 H 4.842700 4.600432 3.430118 2.193388 2.697628 14 H 4.887246 4.206915 2.847842 2.184065 3.318744 15 C 3.781010 2.524105 1.482840 2.474892 3.764787 16 H 4.540147 3.329091 2.172243 2.824539 4.189422 17 H 4.055520 2.676431 2.171517 3.426048 4.597620 18 S 4.653072 3.675165 2.652918 3.024412 4.200407 19 O 4.396541 3.588167 3.065414 3.593888 4.452778 6 7 8 9 10 6 C 0.000000 7 H 2.159617 0.000000 8 H 3.414773 2.482701 0.000000 9 H 2.159354 4.308287 4.988467 0.000000 10 H 1.088423 2.483213 4.308968 2.487960 0.000000 11 O 4.520277 5.806250 4.814553 3.779854 5.416425 12 C 3.792179 5.353576 4.631427 2.769765 4.673764 13 H 4.069393 5.908377 5.550525 2.480785 4.762171 14 H 4.537137 5.968076 4.955880 3.559850 5.454079 15 C 4.267748 4.660270 2.760661 4.631237 5.351928 16 H 4.885539 5.462199 3.585434 4.929861 5.965037 17 H 4.841550 4.746202 2.454345 5.550064 5.907853 18 S 4.873312 5.534772 4.023152 4.849256 5.859636 19 O 4.777826 5.085373 3.802216 5.176599 5.661337 11 12 13 14 15 11 O 0.000000 12 C 1.445399 0.000000 13 H 2.010171 1.106583 0.000000 14 H 2.067188 1.106134 1.804209 0.000000 15 C 2.649725 2.766975 3.861116 2.803534 0.000000 16 H 2.849694 2.742797 3.825897 2.339792 1.102034 17 H 3.638986 3.865912 4.956513 3.860118 1.101011 18 S 1.680804 2.747438 3.591028 3.132635 1.863832 19 O 2.726447 3.744286 4.468912 4.366896 2.670201 16 17 18 19 16 H 0.000000 17 H 1.766102 0.000000 18 S 2.450919 2.468963 0.000000 19 O 3.583219 2.904733 1.454832 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): 1.7998589 0.8584721 0.7087720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3109955428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000477 -0.000236 -0.000029 Rot= 1.000000 0.000015 -0.000076 0.000040 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) = -0.700190742876E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-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=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001911970 0.000251033 0.001835744 2 6 -0.000392061 -0.000750903 -0.000733356 3 6 0.000759464 -0.001561371 -0.002741625 4 6 0.001236544 -0.001504648 -0.002952791 5 6 0.000046922 -0.000575527 -0.000441013 6 6 -0.001662118 0.000318029 0.001992824 7 1 -0.000273037 0.000100131 0.000337500 8 1 -0.000058955 -0.000061918 -0.000051758 9 1 0.000000291 -0.000037842 -0.000005150 10 1 -0.000233221 0.000097552 0.000358916 11 8 0.002495866 0.000792918 -0.000481360 12 6 0.000342903 -0.000331407 -0.002970712 13 1 -0.000016662 -0.000117790 -0.000369882 14 1 -0.000151484 0.000126617 -0.000255043 15 6 -0.000062363 -0.002049906 -0.000591547 16 1 -0.000245930 -0.000384165 0.000116506 17 1 -0.000050447 -0.000232714 -0.000239792 18 16 0.003635719 0.000556883 0.007323242 19 8 -0.003459463 0.005365030 -0.000130704 ------------------------------------------------------------------- Cartesian Forces: Max 0.007323242 RMS 0.001718674 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 = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004225428 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 = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 5.30712 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.604391 -1.131976 -0.181433 2 6 0 -1.462572 -1.389466 0.578518 3 6 0 -0.517071 -0.372572 0.774563 4 6 0 -0.762913 0.917255 0.258930 5 6 0 -1.940104 1.183483 -0.449175 6 6 0 -2.845585 0.149593 -0.693386 7 1 0 -3.308907 -1.937266 -0.387408 8 1 0 -1.282948 -2.386569 0.975529 9 1 0 -2.128486 2.180852 -0.843134 10 1 0 -3.734867 0.335391 -1.292850 11 8 0 1.521468 1.312281 -0.335313 12 6 0 0.368765 1.893258 0.312501 13 1 0 0.193518 2.818922 -0.268435 14 1 0 0.666514 2.161125 1.343706 15 6 0 0.834092 -0.650185 1.319577 16 1 0 1.103473 -0.007908 2.173553 17 1 0 0.966294 -1.690762 1.655600 18 16 0 1.983349 -0.288044 -0.097539 19 8 0 1.687667 -1.279060 -1.121739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395556 0.000000 3 C 2.418166 1.402312 0.000000 4 C 2.790038 2.431588 1.410663 0.000000 5 C 2.423698 2.811450 2.438003 1.399310 0.000000 6 C 1.400960 2.428820 2.801697 2.415313 1.395874 7 H 1.089615 2.154542 3.404819 3.879192 3.408300 8 H 2.158420 1.088162 2.164056 3.420410 3.899603 9 H 3.411622 3.900219 3.425431 2.162409 1.088778 10 H 2.160183 3.411813 3.889681 3.402808 2.156901 11 O 4.797998 4.127835 2.868135 2.393233 3.465838 12 C 4.270324 3.768400 2.476326 1.495375 2.532747 13 H 4.842051 4.601141 3.431970 2.192991 2.694377 14 H 4.885630 4.210132 2.853842 2.183394 3.311293 15 C 3.782634 2.523960 1.483156 2.476341 3.766561 16 H 4.534064 3.322262 2.171708 2.829329 4.190640 17 H 4.054223 2.674000 2.171226 3.426747 4.597663 18 S 4.665471 3.680293 2.649492 3.020227 4.205059 19 O 4.396313 3.581490 3.046072 3.568667 4.435897 6 7 8 9 10 6 C 0.000000 7 H 2.159461 0.000000 8 H 3.414561 2.482737 0.000000 9 H 2.159322 4.308130 4.988367 0.000000 10 H 1.088439 2.483191 4.308888 2.487656 0.000000 11 O 4.533345 5.821924 4.823334 3.786088 5.431414 12 C 3.792654 5.356124 4.635157 2.766671 4.673746 13 H 4.067192 5.907831 5.551985 2.475705 4.759156 14 H 4.531097 5.966367 4.961600 3.548899 5.445813 15 C 4.269858 4.662062 2.759575 4.633461 5.354580 16 H 4.882540 5.454359 3.576072 4.933217 5.961823 17 H 4.840977 4.744680 2.450659 5.550742 5.907585 18 S 4.885199 5.550850 4.027900 4.853716 5.874984 19 O 4.772307 5.092959 3.801271 5.158647 5.660354 11 12 13 14 15 11 O 0.000000 12 C 1.444272 0.000000 13 H 2.009451 1.106821 0.000000 14 H 2.066540 1.106250 1.804279 0.000000 15 C 2.657521 2.774857 3.868698 2.816403 0.000000 16 H 2.865663 2.760025 3.844774 2.363108 1.101980 17 H 3.645576 3.873778 4.963502 3.876104 1.101449 18 S 1.682532 2.744649 3.589700 3.132040 1.860149 19 O 2.713141 3.722922 4.444555 4.353854 2.661597 16 17 18 19 16 H 0.000000 17 H 1.766096 0.000000 18 S 2.451636 2.464856 0.000000 19 O 3.579952 2.898877 1.455515 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): 1.8079109 0.8572915 0.7076925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3494381767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000493 -0.000227 -0.000048 Rot= 1.000000 0.000043 -0.000074 0.000040 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) = -0.708235827593E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-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=1.29D-02 Max=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-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 -0.001866094 0.000199345 0.001704893 2 6 -0.000466890 -0.000654486 -0.000702017 3 6 0.000448741 -0.001303323 -0.002178183 4 6 0.000965910 -0.001328533 -0.002596527 5 6 -0.000014796 -0.000631668 -0.000556984 6 6 -0.001686537 0.000281010 0.001888533 7 1 -0.000249731 0.000087701 0.000308797 8 1 -0.000048049 -0.000060802 -0.000071437 9 1 0.000009739 -0.000051451 -0.000047879 10 1 -0.000224257 0.000090794 0.000345933 11 8 0.002621341 0.000506125 0.000063961 12 6 0.000343487 -0.000454504 -0.002690816 13 1 0.000007134 -0.000131639 -0.000349303 14 1 -0.000145652 0.000109087 -0.000238490 15 6 -0.000239909 -0.001557349 -0.000346304 16 1 -0.000218649 -0.000284996 0.000088780 17 1 -0.000049660 -0.000170878 -0.000167189 18 16 0.003425943 0.000429144 0.005963847 19 8 -0.002612069 0.004926422 -0.000419614 ------------------------------------------------------------------- Cartesian Forces: Max 0.005963847 RMS 0.001496746 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004554809 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 = 0.26546 NET REACTION COORDINATE UP TO THIS POINT = 5.57258 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.612427 -1.131123 -0.174248 2 6 0 -1.464636 -1.392173 0.575732 3 6 0 -0.515558 -0.377757 0.765911 4 6 0 -0.759069 0.911756 0.248232 5 6 0 -1.940239 1.180826 -0.451778 6 6 0 -2.852932 0.150658 -0.685381 7 1 0 -3.322244 -1.933709 -0.372316 8 1 0 -1.285280 -2.389684 0.971829 9 1 0 -2.127861 2.178110 -0.846387 10 1 0 -3.747379 0.339905 -1.276034 11 8 0 1.530136 1.313636 -0.334317 12 6 0 0.370113 1.891147 0.301281 13 1 0 0.193904 2.812620 -0.286417 14 1 0 0.659200 2.166958 1.333018 15 6 0 0.832819 -0.656161 1.318149 16 1 0 1.093411 -0.019463 2.178937 17 1 0 0.963772 -1.699025 1.648548 18 16 0 1.988733 -0.287418 -0.088547 19 8 0 1.680319 -1.263860 -1.123718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395723 0.000000 3 C 2.418330 1.402126 0.000000 4 C 2.790480 2.431701 1.410721 0.000000 5 C 2.423627 2.811103 2.437553 1.399133 0.000000 6 C 1.400737 2.428601 2.801569 2.415609 1.396003 7 H 1.089593 2.154707 3.405001 3.879641 3.408310 8 H 2.158423 1.088159 2.163960 3.420526 3.899253 9 H 3.411393 3.899899 3.425125 2.162275 1.088804 10 H 2.160087 3.411752 3.889633 3.402998 2.156920 11 O 4.812827 4.137421 2.873357 2.396108 3.474902 12 C 4.272680 3.771183 2.479561 1.495685 2.531675 13 H 4.841610 4.601559 3.433546 2.192554 2.691591 14 H 4.883926 4.213262 2.859588 2.182609 3.303791 15 C 3.784516 2.524123 1.483441 2.477336 3.767892 16 H 4.528411 3.316354 2.171129 2.833104 4.190989 17 H 4.053924 2.672500 2.170993 3.427133 4.597628 18 S 4.678660 3.686124 2.647590 3.016929 4.210048 19 O 4.398498 3.577057 3.029480 3.544879 4.420004 6 7 8 9 10 6 C 0.000000 7 H 2.159363 0.000000 8 H 3.414267 2.482712 0.000000 9 H 2.159215 4.307940 4.988046 0.000000 10 H 1.088449 2.483298 4.308768 2.487254 0.000000 11 O 4.548302 5.838860 4.831891 3.793478 5.448592 12 C 3.793524 5.358801 4.638478 2.763940 4.674186 13 H 4.065516 5.907479 5.552940 2.471187 4.756824 14 H 4.524873 5.964522 4.967338 3.538028 5.437206 15 C 4.271984 4.664155 2.758874 4.635077 5.357252 16 H 4.879230 5.447131 3.568365 4.935434 5.958122 17 H 4.841052 4.744354 2.448100 5.551132 5.908076 18 S 4.897943 5.567520 4.032752 4.857932 5.891235 19 O 4.769001 5.102837 3.801787 5.140653 5.661729 11 12 13 14 15 11 O 0.000000 12 C 1.443314 0.000000 13 H 2.008672 1.107046 0.000000 14 H 2.065598 1.106402 1.804425 0.000000 15 C 2.664018 2.781527 3.874956 2.828492 0.000000 16 H 2.878251 2.774741 3.861060 2.384231 1.101930 17 H 3.650842 3.880321 4.969077 3.890777 1.101761 18 S 1.683475 2.741905 3.587590 3.132486 1.857660 19 O 2.699851 3.701530 4.419071 4.341514 2.655234 16 17 18 19 16 H 0.000000 17 H 1.766082 0.000000 18 S 2.452527 2.461844 0.000000 19 O 3.577781 2.896250 1.456069 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): 1.8162447 0.8555863 0.7063893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3672456552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000506 -0.000203 -0.000064 Rot= 1.000000 0.000072 -0.000074 0.000038 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) = -0.715343918006E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-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=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.95D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.10D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001769480 0.000174429 0.001602470 2 6 -0.000513903 -0.000555715 -0.000599420 3 6 0.000252190 -0.001099067 -0.001802134 4 6 0.000759485 -0.001174081 -0.002323018 5 6 -0.000069062 -0.000638865 -0.000620877 6 6 -0.001633051 0.000251957 0.001764019 7 1 -0.000225847 0.000078365 0.000284842 8 1 -0.000044514 -0.000054083 -0.000070220 9 1 0.000012302 -0.000058548 -0.000072550 10 1 -0.000207673 0.000082596 0.000326514 11 8 0.002600491 0.000363804 0.000544017 12 6 0.000298066 -0.000482571 -0.002427029 13 1 0.000020667 -0.000137661 -0.000326865 14 1 -0.000147684 0.000099893 -0.000224175 15 6 -0.000308233 -0.001181028 -0.000273888 16 1 -0.000189560 -0.000205616 0.000059983 17 1 -0.000045317 -0.000125520 -0.000115234 18 16 0.003064733 0.000215537 0.004908942 19 8 -0.001853608 0.004446174 -0.000635376 ------------------------------------------------------------------- Cartesian Forces: Max 0.004908942 RMS 0.001310688 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 = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005021013 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 = 0.26552 NET REACTION COORDINATE UP TO THIS POINT = 5.83810 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.620930 -1.130255 -0.166607 2 6 0 -1.467132 -1.394735 0.573194 3 6 0 -0.514620 -0.382677 0.757712 4 6 0 -0.755644 0.906294 0.237392 5 6 0 -1.940616 1.177904 -0.454917 6 6 0 -2.860819 0.151701 -0.677035 7 1 0 -3.335923 -1.930166 -0.356587 8 1 0 -1.287800 -2.392707 0.968138 9 1 0 -2.127121 2.174813 -0.851087 10 1 0 -3.760533 0.344460 -1.258490 11 8 0 1.539660 1.314774 -0.331577 12 6 0 0.371316 1.888784 0.289900 13 1 0 0.194825 2.805542 -0.305442 14 1 0 0.650772 2.173250 1.322134 15 6 0 0.831188 -0.661318 1.316739 16 1 0 1.083569 -0.028795 2.183028 17 1 0 0.961165 -1.705828 1.643053 18 16 0 1.994089 -0.287105 -0.080191 19 8 0 1.674650 -1.248558 -1.126612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395889 0.000000 3 C 2.418632 1.401994 0.000000 4 C 2.791063 2.431813 1.410770 0.000000 5 C 2.423539 2.810635 2.437077 1.399007 0.000000 6 C 1.400534 2.428354 2.801555 2.416060 1.396138 7 H 1.089571 2.154891 3.405309 3.880225 3.408320 8 H 2.158395 1.088158 2.163863 3.420612 3.898783 9 H 3.411134 3.899466 3.424785 2.162146 1.088836 10 H 2.160020 3.411679 3.889697 3.403333 2.156955 11 O 4.828653 4.147391 2.878881 2.399792 3.485150 12 C 4.275106 3.773811 2.482593 1.496023 2.530837 13 H 4.841306 4.601786 3.434872 2.192078 2.689175 14 H 4.881959 4.216272 2.865218 2.181708 3.296046 15 C 3.786468 2.524487 1.483696 2.477990 3.768873 16 H 4.522976 3.311108 2.170476 2.835947 4.190534 17 H 4.054326 2.671705 2.170829 3.427317 4.597578 18 S 4.692203 3.692399 2.646665 3.014315 4.215279 19 O 4.403137 3.575123 3.015515 3.522815 4.405569 6 7 8 9 10 6 C 0.000000 7 H 2.159301 0.000000 8 H 3.413942 2.482669 0.000000 9 H 2.159071 4.307735 4.987612 0.000000 10 H 1.088453 2.483474 4.308638 2.486806 0.000000 11 O 4.564679 5.856754 4.840372 3.801953 5.467423 12 C 3.794617 5.361524 4.641534 2.761495 4.674893 13 H 4.064224 5.907260 5.553555 2.467181 4.755006 14 H 4.518253 5.962370 4.973061 3.526979 5.428048 15 C 4.273997 4.666348 2.758503 4.636238 5.359785 16 H 4.875524 5.440290 3.561941 4.936626 5.953880 17 H 4.841569 4.744876 2.446458 5.551362 5.909066 18 S 4.911101 5.584359 4.037740 4.862067 5.907871 19 O 4.767948 5.115014 3.804361 5.123363 5.665360 11 12 13 14 15 11 O 0.000000 12 C 1.442480 0.000000 13 H 2.007898 1.107260 0.000000 14 H 2.064427 1.106582 1.804628 0.000000 15 C 2.669048 2.787275 3.880148 2.840309 0.000000 16 H 2.887288 2.787176 3.875024 2.403634 1.101924 17 H 3.654840 3.885895 4.973567 3.904687 1.101987 18 S 1.683959 2.739499 3.585046 3.134384 1.855744 19 O 2.687187 3.680774 4.393168 4.330525 2.650706 16 17 18 19 16 H 0.000000 17 H 1.766067 0.000000 18 S 2.453146 2.459527 0.000000 19 O 3.576439 2.896412 1.456513 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): 1.8246841 0.8534786 0.7048883 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3666224514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 -0.000075 0.000036 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) = -0.721659686851E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-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=1.29D-02 Max=8.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.04D-09 Max=5.81D-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 -0.001648705 0.000164003 0.001520578 2 6 -0.000540464 -0.000456741 -0.000466261 3 6 0.000128266 -0.000929340 -0.001541504 4 6 0.000599103 -0.001033224 -0.002101393 5 6 -0.000117230 -0.000616306 -0.000648493 6 6 -0.001530285 0.000224702 0.001621470 7 1 -0.000203018 0.000071926 0.000265851 8 1 -0.000044436 -0.000044553 -0.000057252 9 1 0.000010144 -0.000061079 -0.000084591 10 1 -0.000186987 0.000073309 0.000301956 11 8 0.002486840 0.000297742 0.000948560 12 6 0.000232468 -0.000455744 -0.002183820 13 1 0.000028909 -0.000139409 -0.000303935 14 1 -0.000152280 0.000094977 -0.000213000 15 6 -0.000331293 -0.000916019 -0.000270637 16 1 -0.000162764 -0.000148129 0.000035530 17 1 -0.000041973 -0.000094041 -0.000080518 18 16 0.002677783 0.000015572 0.004037440 19 8 -0.001204078 0.003952352 -0.000779982 ------------------------------------------------------------------- Cartesian Forces: Max 0.004037440 RMS 0.001151735 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005773420 at pt 72 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 = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 6.10364 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.629765 -1.129320 -0.158462 2 6 0 -1.470038 -1.397073 0.571112 3 6 0 -0.514110 -0.387321 0.749767 4 6 0 -0.752602 0.900918 0.226376 5 6 0 -1.941256 1.174818 -0.458508 6 6 0 -2.869025 0.152706 -0.668509 7 1 0 -3.349850 -1.926567 -0.340097 8 1 0 -1.290671 -2.395434 0.965051 9 1 0 -2.126479 2.171130 -0.856870 10 1 0 -3.773971 0.348925 -1.240612 11 8 0 1.549777 1.315840 -0.327024 12 6 0 0.372251 1.886364 0.278428 13 1 0 0.196135 2.797862 -0.325418 14 1 0 0.641062 2.180201 1.311081 15 6 0 0.829313 -0.665893 1.315115 16 1 0 1.074073 -0.036398 2.185845 17 1 0 0.958426 -1.711552 1.638630 18 16 0 1.999309 -0.287119 -0.072489 19 8 0 1.670749 -1.233435 -1.130311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396043 0.000000 3 C 2.418975 1.401898 0.000000 4 C 2.791721 2.431938 1.410807 0.000000 5 C 2.423453 2.810122 2.436586 1.398922 0.000000 6 C 1.400351 2.428094 2.801564 2.416586 1.396270 7 H 1.089549 2.155077 3.405658 3.880884 3.408335 8 H 2.158355 1.088156 2.163773 3.420686 3.898266 9 H 3.410871 3.898989 3.424425 2.162035 1.088870 10 H 2.159969 3.411592 3.889776 3.403736 2.156996 11 O 4.845182 4.157623 2.884417 2.404030 3.496353 12 C 4.277537 3.776328 2.485445 1.496365 2.530155 13 H 4.841110 4.601889 3.435966 2.191570 2.687085 14 H 4.879630 4.219145 2.870829 2.180699 3.287948 15 C 3.788326 2.524912 1.483916 2.478448 3.769616 16 H 4.517595 3.306252 2.169744 2.838102 4.189493 17 H 4.055077 2.671316 2.170721 3.427401 4.597529 18 S 4.705849 3.698998 2.646397 3.012270 4.220702 19 O 4.410187 3.575775 3.004033 3.502670 4.392902 6 7 8 9 10 6 C 0.000000 7 H 2.159264 0.000000 8 H 3.413610 2.482633 0.000000 9 H 2.158910 4.307529 4.987131 0.000000 10 H 1.088453 2.483681 4.308507 2.486346 0.000000 11 O 4.582063 5.875348 4.848830 3.811445 5.487427 12 C 3.795805 5.364238 4.644411 2.759283 4.675720 13 H 4.063222 5.907153 5.553938 2.463691 4.753590 14 H 4.511122 5.959808 4.978730 3.515590 5.418231 15 C 4.275813 4.668451 2.758295 4.637124 5.362072 16 H 4.871459 5.433619 3.556318 4.937086 5.949169 17 H 4.842286 4.745823 2.445371 5.551520 5.910261 18 S 4.924364 5.601152 4.042950 4.866248 5.924510 19 O 4.769088 5.129453 3.809304 5.107325 5.671068 11 12 13 14 15 11 O 0.000000 12 C 1.441748 0.000000 13 H 2.007171 1.107463 0.000000 14 H 2.063073 1.106784 1.804881 0.000000 15 C 2.672631 2.792426 3.884567 2.852315 0.000000 16 H 2.892984 2.797822 3.887190 2.421987 1.101972 17 H 3.657676 3.890855 4.977287 3.918386 1.102151 18 S 1.684146 2.737607 3.582251 3.137956 1.854132 19 O 2.675576 3.661119 4.367344 4.321292 2.647684 16 17 18 19 16 H 0.000000 17 H 1.766058 0.000000 18 S 2.453364 2.457717 0.000000 19 O 3.575726 2.898799 1.456864 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): 1.8330749 0.8510576 0.7032107 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3487134610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000540 -0.000146 -0.000082 Rot= 1.000000 0.000127 -0.000075 0.000034 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) = -0.727296887131E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-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 -0.001521113 0.000161555 0.001449333 2 6 -0.000554165 -0.000361100 -0.000326616 3 6 0.000048045 -0.000785685 -0.001346221 4 6 0.000472414 -0.000905341 -0.001908356 5 6 -0.000156302 -0.000579303 -0.000652270 6 6 -0.001402371 0.000198435 0.001467665 7 1 -0.000181754 0.000067676 0.000250088 8 1 -0.000045724 -0.000034244 -0.000039337 9 1 0.000006007 -0.000060777 -0.000088991 10 1 -0.000165030 0.000063848 0.000273906 11 8 0.002317988 0.000269853 0.001270737 12 6 0.000164909 -0.000404145 -0.001963297 13 1 0.000034507 -0.000139315 -0.000280963 14 1 -0.000156120 0.000091543 -0.000205088 15 6 -0.000332163 -0.000739716 -0.000297107 16 1 -0.000138862 -0.000109816 0.000016460 17 1 -0.000039783 -0.000073260 -0.000060075 18 16 0.002318061 -0.000129774 0.003300521 19 8 -0.000668543 0.003469564 -0.000860387 ------------------------------------------------------------------- Cartesian Forces: Max 0.003469564 RMS 0.001016068 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006834178 at pt 72 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 6.36920 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.638837 -1.128281 -0.149800 2 6 0 -1.473346 -1.399122 0.569630 3 6 0 -0.513932 -0.391680 0.741987 4 6 0 -0.749918 0.895666 0.215216 5 6 0 -1.942151 1.171637 -0.462481 6 6 0 -2.877373 0.153658 -0.659963 7 1 0 -3.363954 -1.922855 -0.322793 8 1 0 -1.294004 -2.397725 0.962960 9 1 0 -2.126044 2.167174 -0.863477 10 1 0 -3.787396 0.353206 -1.222780 11 8 0 1.560255 1.316922 -0.320685 12 6 0 0.372851 1.884005 0.266922 13 1 0 0.197749 2.789690 -0.346247 14 1 0 0.630051 2.187909 1.299852 15 6 0 0.827270 -0.670121 1.313124 16 1 0 1.065019 -0.042848 2.187512 17 1 0 0.955516 -1.716597 1.634745 18 16 0 2.004350 -0.287406 -0.065469 19 8 0 1.668616 -1.218717 -1.134671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396175 0.000000 3 C 2.419315 1.401828 0.000000 4 C 2.792421 2.432079 1.410828 0.000000 5 C 2.423378 2.809596 2.436086 1.398876 0.000000 6 C 1.400191 2.427821 2.801555 2.417143 1.396395 7 H 1.089527 2.155253 3.406007 3.881585 3.408360 8 H 2.158309 1.088154 2.163691 3.420756 3.897733 9 H 3.410618 3.898497 3.424055 2.161952 1.088903 10 H 2.159925 3.411483 3.889824 3.404170 2.157038 11 O 4.862158 4.168007 2.889782 2.408639 3.508285 12 C 4.279928 3.778756 2.488134 1.496695 2.529571 13 H 4.841002 4.601905 3.436838 2.191036 2.685289 14 H 4.876908 4.221882 2.876489 2.179596 3.279458 15 C 3.789980 2.525283 1.484098 2.478833 3.770217 16 H 4.512177 3.301563 2.168943 2.839851 4.188139 17 H 4.055870 2.671072 2.170644 3.427460 4.597469 18 S 4.719466 3.705891 2.646620 3.010720 4.226262 19 O 4.419536 3.578982 2.994887 3.484554 4.382154 6 7 8 9 10 6 C 0.000000 7 H 2.159248 0.000000 8 H 3.413282 2.482611 0.000000 9 H 2.158740 4.307331 4.986629 0.000000 10 H 1.088451 2.483895 4.308374 2.485894 0.000000 11 O 4.600090 5.894403 4.857277 3.821826 5.508166 12 C 3.796994 5.366904 4.647159 2.757256 4.676560 13 H 4.062444 5.907145 5.554154 2.460705 4.752488 14 H 4.503450 5.956797 4.984328 3.503781 5.407739 15 C 4.277389 4.670324 2.758085 4.637876 5.364061 16 H 4.867153 5.426957 3.551051 4.937167 5.944147 17 H 4.842992 4.746822 2.444498 5.551648 5.911408 18 S 4.937527 5.617793 4.048487 4.870517 5.940881 19 O 4.772293 5.146039 3.816704 5.092863 5.678624 11 12 13 14 15 11 O 0.000000 12 C 1.441108 0.000000 13 H 2.006520 1.107656 0.000000 14 H 2.061561 1.107002 1.805178 0.000000 15 C 2.674871 2.797248 3.888457 2.864857 0.000000 16 H 2.895735 2.807228 3.898124 2.439963 1.102066 17 H 3.659460 3.895481 4.980478 3.932333 1.102269 18 S 1.684109 2.736293 3.579268 3.143244 1.852703 19 O 2.665291 3.642850 4.341933 4.314002 2.645850 16 17 18 19 16 H 0.000000 17 H 1.766062 0.000000 18 S 2.453177 2.456291 0.000000 19 O 3.575457 2.902768 1.457137 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): 1.8413028 0.8483918 0.7013779 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3145890254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 -0.000076 0.000032 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) = -0.732350755650E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-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=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-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 -0.001396247 0.000163738 0.001381244 2 6 -0.000560084 -0.000272855 -0.000194142 3 6 -0.000006100 -0.000665149 -0.001187502 4 6 0.000371957 -0.000792112 -0.001730675 5 6 -0.000183388 -0.000537331 -0.000640971 6 6 -0.001265546 0.000174507 0.001310512 7 1 -0.000162248 0.000064987 0.000235873 8 1 -0.000047410 -0.000024351 -0.000020659 9 1 0.000001907 -0.000058947 -0.000089157 10 1 -0.000143714 0.000055050 0.000244171 11 8 0.002117805 0.000260085 0.001507426 12 6 0.000105506 -0.000346277 -0.001765309 13 1 0.000038624 -0.000138641 -0.000258012 14 1 -0.000157459 0.000087979 -0.000199917 15 6 -0.000320230 -0.000627942 -0.000334640 16 1 -0.000117752 -0.000086245 0.000002481 17 1 -0.000038008 -0.000060334 -0.000050366 18 16 0.002005083 -0.000213315 0.002678393 19 8 -0.000242694 0.003017151 -0.000888751 ------------------------------------------------------------------- Cartesian Forces: Max 0.003017151 RMS 0.000900800 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 = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008184458 at pt 72 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 6.63478 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.648077 -1.127102 -0.140643 2 6 0 -1.477053 -1.400839 0.568838 3 6 0 -0.514026 -0.395764 0.734355 4 6 0 -0.747564 0.890556 0.203991 5 6 0 -1.943268 1.168400 -0.466777 6 6 0 -2.885721 0.154559 -0.651541 7 1 0 -3.378176 -1.918978 -0.304699 8 1 0 -1.297875 -2.399501 0.962090 9 1 0 -2.125829 2.163020 -0.870734 10 1 0 -3.800570 0.357257 -1.205329 11 8 0 1.570882 1.318064 -0.312678 12 6 0 0.373096 1.881765 0.255427 13 1 0 0.199609 2.781091 -0.367806 14 1 0 0.617838 2.196386 1.288419 15 6 0 0.825120 -0.674213 1.310670 16 1 0 1.056483 -0.048703 2.188195 17 1 0 0.952432 -1.721322 1.630899 18 16 0 2.009204 -0.287879 -0.059141 19 8 0 1.668175 -1.204561 -1.139534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396278 0.000000 3 C 2.419639 1.401782 0.000000 4 C 2.793147 2.432233 1.410831 0.000000 5 C 2.423314 2.809065 2.435583 1.398870 0.000000 6 C 1.400053 2.427537 2.801518 2.417714 1.396506 7 H 1.089507 2.155412 3.406342 3.882314 3.408391 8 H 2.158255 1.088153 2.163618 3.420822 3.897193 9 H 3.410379 3.897996 3.423682 2.161900 1.088934 10 H 2.159888 3.411349 3.889831 3.404620 2.157077 11 O 4.879350 4.178447 2.894880 2.413484 3.520710 12 C 4.282247 3.781106 2.490682 1.497004 2.529034 13 H 4.840960 4.601851 3.437506 2.190482 2.683745 14 H 4.873807 4.224499 2.882246 2.178416 3.270586 15 C 3.791375 2.525530 1.484245 2.479229 3.770745 16 H 4.506684 3.296876 2.168087 2.841453 4.186732 17 H 4.056492 2.670783 2.170574 3.427530 4.597371 18 S 4.732992 3.713089 2.647256 3.009604 4.231898 19 O 4.431006 3.584622 2.987911 3.468482 4.373336 6 7 8 9 10 6 C 0.000000 7 H 2.159251 0.000000 8 H 3.412958 2.482601 0.000000 9 H 2.158564 4.307143 4.986116 0.000000 10 H 1.088446 2.484109 4.308236 2.485456 0.000000 11 O 4.618429 5.913686 4.865706 3.832890 5.529238 12 C 3.798121 5.369490 4.649812 2.755352 4.677330 13 H 4.061827 5.907213 5.554243 2.458171 4.751615 14 H 4.495267 5.953349 4.989851 3.491527 5.396619 15 C 4.278724 4.671890 2.757759 4.638590 5.365742 16 H 4.862756 5.420207 3.545784 4.937193 5.939004 17 H 4.843541 4.747607 2.443586 5.551754 5.912335 18 S 4.950453 5.634239 4.054458 4.874842 5.956797 19 O 4.777375 5.164590 3.826507 5.080091 5.687774 11 12 13 14 15 11 O 0.000000 12 C 1.440554 0.000000 13 H 2.005960 1.107838 0.000000 14 H 2.059916 1.107229 1.805513 0.000000 15 C 2.675928 2.801943 3.892001 2.878159 0.000000 16 H 2.896036 2.815904 3.908339 2.458135 1.102198 17 H 3.660307 3.899973 4.983301 3.946857 1.102358 18 S 1.683883 2.735536 3.576099 3.150141 1.851402 19 O 2.656463 3.626093 4.317137 4.308666 2.644903 16 17 18 19 16 H 0.000000 17 H 1.766086 0.000000 18 S 2.452631 2.455150 0.000000 19 O 3.575466 2.907684 1.457346 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): 1.8492923 0.8455370 0.6994134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2655904980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 -0.000076 0.000031 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) = -0.736901249077E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-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 -0.001278473 0.000168855 0.001311988 2 6 -0.000560406 -0.000195122 -0.000076237 3 6 -0.000044095 -0.000566403 -0.001050627 4 6 0.000293032 -0.000694570 -0.001562870 5 6 -0.000197375 -0.000495341 -0.000620192 6 6 -0.001129545 0.000154206 0.001156936 7 1 -0.000144562 0.000063380 0.000222143 8 1 -0.000049035 -0.000015463 -0.000003527 9 1 -0.000001103 -0.000056390 -0.000087068 10 1 -0.000124065 0.000047423 0.000214426 11 8 0.001901606 0.000257182 0.001660463 12 6 0.000058502 -0.000292125 -0.001588320 13 1 0.000041712 -0.000137806 -0.000235116 14 1 -0.000155637 0.000083490 -0.000196576 15 6 -0.000300580 -0.000560076 -0.000372113 16 1 -0.000099323 -0.000072991 -0.000007124 17 1 -0.000036062 -0.000052865 -0.000047685 18 16 0.001741540 -0.000244128 0.002160586 19 8 0.000083869 0.002608746 -0.000879088 ------------------------------------------------------------------- Cartesian Forces: Max 0.002608746 RMS 0.000802901 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009795511 at pt 72 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 6.90038 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.657435 -1.125755 -0.131041 2 6 0 -1.481158 -1.402207 0.568778 3 6 0 -0.514351 -0.399603 0.726892 4 6 0 -0.745509 0.885583 0.192794 5 6 0 -1.944550 1.165131 -0.471348 6 6 0 -2.893964 0.155419 -0.643359 7 1 0 -3.392467 -1.914887 -0.285895 8 1 0 -1.302333 -2.400731 0.962539 9 1 0 -2.125775 2.158716 -0.878523 10 1 0 -3.813317 0.361076 -1.188519 11 8 0 1.581466 1.319287 -0.303205 12 6 0 0.373001 1.879657 0.243979 13 1 0 0.201672 2.772106 -0.389950 14 1 0 0.604603 2.205572 1.276747 15 6 0 0.822917 -0.678339 1.307709 16 1 0 1.048506 -0.054434 2.188076 17 1 0 0.949208 -1.726026 1.626688 18 16 0 2.013886 -0.288446 -0.053481 19 8 0 1.669296 -1.191045 -1.144759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396352 0.000000 3 C 2.419950 1.401760 0.000000 4 C 2.793888 2.432391 1.410814 0.000000 5 C 2.423257 2.808526 2.435085 1.398904 0.000000 6 C 1.399937 2.427240 2.801463 2.418295 1.396601 7 H 1.089486 2.155552 3.406666 3.883061 3.408426 8 H 2.158190 1.088153 2.163553 3.420880 3.896646 9 H 3.410153 3.897485 3.423309 2.161880 1.088965 10 H 2.159858 3.411191 3.889808 3.405081 2.157111 11 O 4.896545 4.188860 2.899677 2.418455 3.533387 12 C 4.284470 3.783389 2.493115 1.497287 2.528494 13 H 4.840955 4.601735 3.437988 2.189911 2.682398 14 H 4.870370 4.227019 2.888137 2.177184 3.261370 15 C 3.792498 2.525622 1.484361 2.479687 3.771246 16 H 4.501115 3.292085 2.167192 2.843109 4.185482 17 H 4.056823 2.670339 2.170492 3.427626 4.597214 18 S 4.746404 3.720619 2.648268 3.008863 4.237537 19 O 4.444377 3.592514 2.982914 3.454376 4.366340 6 7 8 9 10 6 C 0.000000 7 H 2.159271 0.000000 8 H 3.412639 2.482597 0.000000 9 H 2.158383 4.306966 4.985592 0.000000 10 H 1.088441 2.484321 4.308093 2.485036 0.000000 11 O 4.636784 5.932974 4.874109 3.844382 5.550282 12 C 3.799134 5.371971 4.652397 2.753501 4.677969 13 H 4.061308 5.907331 5.554233 2.456005 4.750885 14 H 4.486636 5.949504 4.995314 3.478843 5.384953 15 C 4.279839 4.673124 2.757257 4.639319 5.367141 16 H 4.858409 5.413322 3.540268 4.937421 5.933916 17 H 4.843854 4.748029 2.442490 5.551831 5.912954 18 S 4.963061 5.650485 4.060956 4.879149 5.972143 19 O 4.784110 5.184886 3.838571 5.068959 5.698248 11 12 13 14 15 11 O 0.000000 12 C 1.440074 0.000000 13 H 2.005502 1.108009 0.000000 14 H 2.058157 1.107461 1.805878 0.000000 15 C 2.675995 2.806651 3.895326 2.892328 0.000000 16 H 2.894414 2.824275 3.918249 2.476933 1.102358 17 H 3.660351 3.904465 4.985863 3.962156 1.102427 18 S 1.683494 2.735262 3.572717 3.158435 1.850206 19 O 2.649093 3.610843 4.293043 4.305145 2.644584 16 17 18 19 16 H 0.000000 17 H 1.766136 0.000000 18 S 2.451794 2.454210 0.000000 19 O 3.575619 2.913014 1.457503 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): 1.8570032 0.8425402 0.6973436 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2034224516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000578 -0.000101 -0.000110 Rot= 1.000000 0.000186 -0.000076 0.000031 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) = -0.741013832321E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-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=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-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 -0.001168936 0.000175582 0.001239864 2 6 -0.000555711 -0.000129460 0.000023394 3 6 -0.000071191 -0.000487347 -0.000928640 4 6 0.000231983 -0.000612449 -0.001403666 5 6 -0.000199392 -0.000455467 -0.000593341 6 6 -0.000999645 0.000138149 0.001012014 7 1 -0.000128607 0.000062504 0.000208404 8 1 -0.000050312 -0.000007827 0.000010962 9 1 -0.000002719 -0.000053566 -0.000083756 10 1 -0.000106486 0.000041132 0.000185972 11 8 0.001680096 0.000254600 0.001736725 12 6 0.000024636 -0.000246139 -0.001430150 13 1 0.000043949 -0.000136757 -0.000212426 14 1 -0.000150688 0.000077828 -0.000194069 15 6 -0.000276651 -0.000520020 -0.000402648 16 1 -0.000083485 -0.000066374 -0.000013230 17 1 -0.000033720 -0.000048879 -0.000048919 18 16 0.001521993 -0.000237279 0.001737924 19 8 0.000324884 0.002251768 -0.000844412 ------------------------------------------------------------------- Cartesian Forces: Max 0.002251768 RMS 0.000719184 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 = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011628392 at pt 72 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 7.16600 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.666873 -1.124212 -0.121053 2 6 0 -1.485653 -1.403231 0.569452 3 6 0 -0.514877 -0.403240 0.719630 4 6 0 -0.743713 0.880725 0.181714 5 6 0 -1.945928 1.161842 -0.476148 6 6 0 -2.902024 0.156260 -0.635495 7 1 0 -3.406793 -1.910535 -0.266485 8 1 0 -1.307405 -2.401426 0.964312 9 1 0 -2.125794 2.154292 -0.886760 10 1 0 -3.825519 0.364690 -1.172528 11 8 0 1.591836 1.320584 -0.292513 12 6 0 0.372602 1.877665 0.232601 13 1 0 0.203906 2.762757 -0.412530 14 1 0 0.590565 2.215366 1.264801 15 6 0 0.820702 -0.682628 1.304242 16 1 0 1.041094 -0.060408 2.187335 17 1 0 0.945891 -1.730933 1.621830 18 16 0 2.018418 -0.289026 -0.048434 19 8 0 1.671820 -1.178169 -1.150231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396398 0.000000 3 C 2.420255 1.401764 0.000000 4 C 2.794636 2.432544 1.410775 0.000000 5 C 2.423200 2.807976 2.434599 1.398975 0.000000 6 C 1.399841 2.426935 2.801406 2.418882 1.396677 7 H 1.089466 2.155673 3.406984 3.883815 3.408458 8 H 2.158111 1.088155 2.163496 3.420924 3.896089 9 H 3.409936 3.896961 3.422939 2.161888 1.088996 10 H 2.159836 3.411013 3.889772 3.405554 2.157141 11 O 4.913556 4.199177 2.904177 2.423460 3.546082 12 C 4.286578 3.785612 2.495464 1.497544 2.527907 13 H 4.840957 4.601560 3.438309 2.189327 2.681187 14 H 4.866649 4.229472 2.894185 2.175922 3.251863 15 C 3.793367 2.525560 1.484452 2.480229 3.771750 16 H 4.495481 3.287122 2.166273 2.844957 4.184536 17 H 4.056822 2.669699 2.170386 3.427747 4.596985 18 S 4.759702 3.728505 2.649632 3.008430 4.243112 19 O 4.459415 3.602444 2.979688 3.442082 4.360980 6 7 8 9 10 6 C 0.000000 7 H 2.159306 0.000000 8 H 3.412323 2.482592 0.000000 9 H 2.158194 4.306800 4.985057 0.000000 10 H 1.088435 2.484531 4.307944 2.484634 0.000000 11 O 4.654897 5.952067 4.882475 3.856031 5.570987 12 C 3.800001 5.374326 4.654937 2.751631 4.678430 13 H 4.060830 5.907465 5.554146 2.454104 4.750220 14 H 4.477635 5.945315 5.000735 3.465768 5.372836 15 C 4.280771 4.674040 2.756566 4.640091 5.368299 16 H 4.854224 5.406284 3.534345 4.938029 5.929023 17 H 4.843909 4.748036 2.441154 5.551868 5.913241 18 S 4.975306 5.666547 4.068044 4.883348 5.986863 19 O 4.792255 5.206696 3.852718 5.059307 5.709785 11 12 13 14 15 11 O 0.000000 12 C 1.439658 0.000000 13 H 2.005148 1.108170 0.000000 14 H 2.056309 1.107694 1.806262 0.000000 15 C 2.675282 2.811460 3.898515 2.907385 0.000000 16 H 2.891384 2.832665 3.928160 2.496636 1.102536 17 H 3.659741 3.909039 4.988227 3.978316 1.102486 18 S 1.682971 2.735368 3.569090 3.167860 1.849102 19 O 2.643075 3.596987 4.269646 4.303205 2.644693 16 17 18 19 16 H 0.000000 17 H 1.766214 0.000000 18 S 2.450733 2.453404 0.000000 19 O 3.575829 2.918363 1.457622 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): 1.8644246 0.8394409 0.6951963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1300660868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 -0.000075 0.000032 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) = -0.744740494573E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-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 -0.001067206 0.000182794 0.001164603 2 6 -0.000545697 -0.000075913 0.000103600 3 6 -0.000090367 -0.000425050 -0.000818356 4 6 0.000185370 -0.000543938 -0.001253527 5 6 -0.000191911 -0.000418354 -0.000562367 6 6 -0.000878598 0.000125988 0.000878949 7 1 -0.000114180 0.000062051 0.000194501 8 1 -0.000051025 -0.000001467 0.000022417 9 1 -0.000003100 -0.000050694 -0.000079726 10 1 -0.000091004 0.000036088 0.000159693 11 8 0.001461528 0.000248855 0.001747072 12 6 0.000002652 -0.000209387 -0.001288459 13 1 0.000045433 -0.000135292 -0.000190192 14 1 -0.000143058 0.000071081 -0.000191569 15 6 -0.000250983 -0.000495962 -0.000422750 16 1 -0.000070082 -0.000063665 -0.000016727 17 1 -0.000031025 -0.000046824 -0.000051796 18 16 0.001338197 -0.000208010 0.001399579 19 8 0.000495056 0.001947699 -0.000794946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947699 RMS 0.000646617 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 = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013636001 at pt 72 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 7.43165 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676360 -1.122454 -0.110741 2 6 0 -1.490519 -1.403928 0.570832 3 6 0 -0.515577 -0.406728 0.712597 4 6 0 -0.742134 0.875953 0.170823 5 6 0 -1.947339 1.158537 -0.481139 6 6 0 -2.909850 0.157104 -0.627996 7 1 0 -3.421129 -1.905883 -0.246579 8 1 0 -1.313090 -2.401616 0.967349 9 1 0 -2.125788 2.149767 -0.895382 10 1 0 -3.837111 0.368144 -1.157456 11 8 0 1.601857 1.321936 -0.280869 12 6 0 0.371950 1.875755 0.221302 13 1 0 0.206288 2.753058 -0.435411 14 1 0 0.575947 2.225645 1.252543 15 6 0 0.818503 -0.687173 1.300297 16 1 0 1.034221 -0.066885 2.186138 17 1 0 0.942529 -1.736196 1.616154 18 16 0 2.022822 -0.289560 -0.043923 19 8 0 1.675582 -1.165876 -1.155865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420564 1.401791 0.000000 4 C 2.795378 2.432683 1.410716 0.000000 5 C 2.423136 2.807411 2.434133 1.399081 0.000000 6 C 1.399764 2.426625 2.801363 2.419472 1.396733 7 H 1.089446 2.155777 3.407303 3.884566 3.408481 8 H 2.158017 1.088158 2.163448 3.420951 3.895521 9 H 3.409725 3.896421 3.422578 2.161918 1.089026 10 H 2.159823 3.410822 3.889744 3.406035 2.157165 11 O 4.930226 4.209337 2.908398 2.428420 3.558596 12 C 4.288555 3.787781 2.497759 1.497777 2.527237 13 H 4.840936 4.601327 3.438496 2.188731 2.680055 14 H 4.862696 4.231881 2.900406 2.174656 3.242121 15 C 3.794017 2.525359 1.484524 2.480859 3.772273 16 H 4.489799 3.281953 2.165339 2.847082 4.183985 17 H 4.056501 2.668862 2.170248 3.427885 4.596679 18 S 4.772891 3.736751 2.651325 3.008242 4.248567 19 O 4.475887 3.614187 2.978025 3.431402 4.357030 6 7 8 9 10 6 C 0.000000 7 H 2.159352 0.000000 8 H 3.412011 2.482580 0.000000 9 H 2.157998 4.306640 4.984509 0.000000 10 H 1.088429 2.484740 4.307789 2.484248 0.000000 11 O 4.672562 5.970794 4.890788 3.867592 5.591109 12 C 3.800695 5.376537 4.657451 2.749684 4.678681 13 H 4.060342 5.907583 5.553999 2.452368 4.749551 14 H 4.468341 5.940834 5.006131 3.452349 5.360363 15 C 4.281557 4.674672 2.755696 4.640914 5.369262 16 H 4.850280 5.399090 3.527929 4.939126 5.924419 17 H 4.843719 4.747639 2.439580 5.551854 5.913215 18 S 4.987174 5.682444 4.075753 4.887357 6.000945 19 O 4.801573 5.229806 3.868754 5.050915 5.722150 11 12 13 14 15 11 O 0.000000 12 C 1.439292 0.000000 13 H 2.004896 1.108322 0.000000 14 H 2.054395 1.107925 1.806655 0.000000 15 C 2.673995 2.816423 3.901625 2.923290 0.000000 16 H 2.887414 2.841308 3.938283 2.517401 1.102726 17 H 3.658631 3.913740 4.990428 3.995345 1.102542 18 S 1.682342 2.735747 3.565191 3.178133 1.848083 19 O 2.638230 3.584349 4.246872 4.302562 2.645085 16 17 18 19 16 H 0.000000 17 H 1.766321 0.000000 18 S 2.449508 2.452681 0.000000 19 O 3.576046 2.923478 1.457710 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): 1.8715673 0.8362723 0.6929977 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0475992965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 -0.000074 0.000034 Ang= 0.03 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) = -0.748121685949E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-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=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-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 -0.000972140 0.000189283 0.001086714 2 6 -0.000530148 -0.000033529 0.000164805 3 6 -0.000103432 -0.000375890 -0.000718293 4 6 0.000150012 -0.000486526 -0.001113200 5 6 -0.000178156 -0.000383958 -0.000528411 6 6 -0.000767628 0.000116970 0.000759327 7 1 -0.000101026 0.000061748 0.000180445 8 1 -0.000051020 0.000003696 0.000030864 9 1 -0.000002614 -0.000047872 -0.000075209 10 1 -0.000077474 0.000032069 0.000136076 11 8 0.001252356 0.000238747 0.001704688 12 6 -0.000009579 -0.000181062 -0.001161052 13 1 0.000046265 -0.000133248 -0.000168690 14 1 -0.000133391 0.000063519 -0.000188548 15 6 -0.000225356 -0.000479689 -0.000431484 16 1 -0.000058878 -0.000062982 -0.000018418 17 1 -0.000028140 -0.000045568 -0.000054875 18 16 0.001182063 -0.000168835 0.001133071 19 8 0.000608286 0.001693129 -0.000737812 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704688 RMS 0.000582621 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 = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015782164 at pt 72 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.69732 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.685873 -1.120467 -0.100163 2 6 0 -1.495730 -1.404327 0.572870 3 6 0 -0.516431 -0.410114 0.705814 4 6 0 -0.740734 0.871237 0.160170 5 6 0 -1.948730 1.155220 -0.486284 6 6 0 -2.917414 0.157974 -0.620877 7 1 0 -3.435452 -1.900900 -0.226284 8 1 0 -1.319365 -2.401348 0.971550 9 1 0 -2.125678 2.145154 -0.904332 10 1 0 -3.848070 0.371486 -1.143332 11 8 0 1.611429 1.323314 -0.268526 12 6 0 0.371097 1.873888 0.210077 13 1 0 0.208802 2.743013 -0.458486 14 1 0 0.560957 2.236292 1.239939 15 6 0 0.816339 -0.692029 1.295923 16 1 0 1.027845 -0.074035 2.184624 17 1 0 0.939162 -1.741913 1.609580 18 16 0 2.027120 -0.290009 -0.039859 19 8 0 1.680420 -1.154068 -1.161605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396421 0.000000 3 C 2.420884 1.401841 0.000000 4 C 2.796108 2.432803 1.410638 0.000000 5 C 2.423060 2.806831 2.433691 1.399215 0.000000 6 C 1.399702 2.426315 2.801348 2.420064 1.396769 7 H 1.089427 2.155865 3.407629 3.885305 3.408492 8 H 2.157909 1.088164 2.163407 3.420959 3.894940 9 H 3.409514 3.895867 3.422228 2.161966 1.089056 10 H 2.159821 3.410625 3.889737 3.406523 2.157184 11 O 4.946434 4.219290 2.912370 2.433275 3.570771 12 C 4.290393 3.789902 2.500025 1.497988 2.526460 13 H 4.840869 4.601038 3.438570 2.188127 2.678955 14 H 4.858560 4.234270 2.906806 2.173402 3.232196 15 C 3.794483 2.525041 1.484581 2.481575 3.772824 16 H 4.484080 3.276562 2.164398 2.849531 4.183876 17 H 4.055896 2.667851 2.170076 3.428030 4.596297 18 S 4.785979 3.745345 2.653319 3.008242 4.253864 19 O 4.493584 3.627528 2.977730 3.422125 4.354262 6 7 8 9 10 6 C 0.000000 7 H 2.159405 0.000000 8 H 3.411702 2.482555 0.000000 9 H 2.157794 4.306485 4.983950 0.000000 10 H 1.088424 2.484948 4.307631 2.483879 0.000000 11 O 4.689625 5.989019 4.899025 3.878871 5.610471 12 C 3.801204 5.378592 4.659951 2.747613 4.678707 13 H 4.059806 5.907659 5.553804 2.450717 4.748828 14 H 4.458823 5.936114 5.011521 3.438635 5.347616 15 C 4.282235 4.675062 2.754672 4.641788 5.370078 16 H 4.846621 5.391747 3.520984 4.940765 5.920163 17 H 4.843313 4.746886 2.437802 5.551782 5.912915 18 S 4.998668 5.698194 4.084074 4.891121 6.014406 19 O 4.811851 5.254020 3.886485 5.043554 5.735141 11 12 13 14 15 11 O 0.000000 12 C 1.438963 0.000000 13 H 2.004742 1.108465 0.000000 14 H 2.052434 1.108151 1.807049 0.000000 15 C 2.672317 2.821566 3.904685 2.939969 0.000000 16 H 2.882898 2.850361 3.948749 2.539296 1.102924 17 H 3.657163 3.918586 4.992482 4.013201 1.102597 18 S 1.681636 2.736298 3.561003 3.188998 1.847140 19 O 2.634345 3.572724 4.224603 4.302924 2.645669 16 17 18 19 16 H 0.000000 17 H 1.766453 0.000000 18 S 2.448166 2.452004 0.000000 19 O 3.576252 2.928223 1.457777 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): 1.8784560 0.8330607 0.6907711 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9580108514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000576 -0.000108 -0.000155 Rot= 1.000000 0.000212 -0.000073 0.000036 Ang= 0.03 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) = -0.751188857008E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-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=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-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 -0.000882634 0.000194075 0.001006906 2 6 -0.000508977 -0.000000818 0.000208459 3 6 -0.000111674 -0.000336444 -0.000627676 4 6 0.000123030 -0.000437476 -0.000983306 5 6 -0.000161126 -0.000351903 -0.000492106 6 6 -0.000667154 0.000110032 0.000653553 7 1 -0.000088895 0.000061357 0.000166307 8 1 -0.000050208 0.000007796 0.000036549 9 1 -0.000001672 -0.000045123 -0.000070311 10 1 -0.000065698 0.000028820 0.000115301 11 8 0.001057353 0.000224577 0.001623386 12 6 -0.000014369 -0.000159472 -0.001046048 13 1 0.000046562 -0.000130582 -0.000148156 14 1 -0.000122382 0.000055472 -0.000184794 15 6 -0.000200863 -0.000465790 -0.000429605 16 1 -0.000049583 -0.000063104 -0.000018961 17 1 -0.000025246 -0.000044356 -0.000057348 18 16 0.001046882 -0.000128554 0.000925229 19 8 0.000676654 0.001481495 -0.000677379 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623386 RMS 0.000525203 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 = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018056276 at pt 72 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.96301 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.695387 -1.118245 -0.089376 2 6 0 -1.501250 -1.404456 0.575505 3 6 0 -0.517420 -0.413439 0.699291 4 6 0 -0.739480 0.866549 0.149788 5 6 0 -1.950064 1.151893 -0.491547 6 6 0 -2.924705 0.158888 -0.614133 7 1 0 -3.449739 -1.895570 -0.205698 8 1 0 -1.326184 -2.400668 0.976793 9 1 0 -2.125412 2.140465 -0.913555 10 1 0 -3.858405 0.374759 -1.130137 11 8 0 1.620485 1.324690 -0.255704 12 6 0 0.370091 1.872028 0.198912 13 1 0 0.211443 2.732621 -0.481681 14 1 0 0.545766 2.247204 1.226955 15 6 0 0.814218 -0.697229 1.291174 16 1 0 1.021914 -0.081956 2.182906 17 1 0 0.935816 -1.748131 1.602090 18 16 0 2.031327 -0.290353 -0.036153 19 8 0 1.686189 -1.142638 -1.167414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421217 1.401913 0.000000 4 C 2.796816 2.432898 1.410544 0.000000 5 C 2.422969 2.806235 2.433276 1.399373 0.000000 6 C 1.399652 2.426007 2.801369 2.420654 1.396786 7 H 1.089409 2.155941 3.407964 3.886023 3.408485 8 H 2.157786 1.088171 2.163374 3.420945 3.894347 9 H 3.409301 3.895297 3.421891 2.162029 1.089087 10 H 2.159828 3.410426 3.889762 3.407016 2.157198 11 O 4.962091 4.228992 2.916118 2.437981 3.582499 12 C 4.292086 3.791976 2.502281 1.498182 2.525559 13 H 4.840737 4.600692 3.438550 2.187518 2.677855 14 H 4.854281 4.236660 2.913385 2.172178 3.222130 15 C 3.794799 2.524627 1.484628 2.482366 3.773407 16 H 4.478336 3.270948 2.163456 2.852322 4.184225 17 H 4.055053 2.666698 2.169872 3.428170 4.595842 18 S 4.798966 3.754258 2.655587 3.008383 4.258983 19 O 4.512314 3.642264 2.978626 3.414048 4.352472 6 7 8 9 10 6 C 0.000000 7 H 2.159463 0.000000 8 H 3.411399 2.482517 0.000000 9 H 2.157584 4.306331 4.983379 0.000000 10 H 1.088419 2.485155 4.307469 2.483523 0.000000 11 O 4.705988 6.006642 4.907158 3.889730 5.628964 12 C 3.801522 5.380484 4.662443 2.745392 4.678500 13 H 4.059196 5.907671 5.553566 2.449093 4.748018 14 H 4.449139 5.931200 5.016921 3.424670 5.334665 15 C 4.282835 4.675251 2.753518 4.642710 5.370783 16 H 4.843268 5.384265 3.513503 4.942963 5.916279 17 H 4.842726 4.745833 2.435867 5.551645 5.912384 18 S 5.009804 5.713804 4.092966 4.894609 6.027282 19 O 4.822908 5.279163 3.905721 5.037015 5.748601 11 12 13 14 15 11 O 0.000000 12 C 1.438659 0.000000 13 H 2.004678 1.108601 0.000000 14 H 2.050446 1.108373 1.807439 0.000000 15 C 2.670403 2.826900 3.907713 2.957343 0.000000 16 H 2.878152 2.859923 3.959637 2.562333 1.103126 17 H 3.655462 3.923583 4.994392 4.031820 1.102656 18 S 1.680880 2.736942 3.556521 3.200240 1.846267 19 O 2.631205 3.561906 4.202706 4.304022 2.646390 16 17 18 19 16 H 0.000000 17 H 1.766607 0.000000 18 S 2.446747 2.451347 0.000000 19 O 3.576445 2.932547 1.457828 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): 1.8851212 0.8298275 0.6885353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8630763543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000569 -0.000117 -0.000170 Rot= 1.000000 0.000216 -0.000072 0.000038 Ang= 0.03 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) = -0.753966986261E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-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=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-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 -0.000797655 0.000196272 0.000926071 2 6 -0.000482638 0.000023748 0.000236422 3 6 -0.000115944 -0.000303578 -0.000546047 4 6 0.000102204 -0.000394494 -0.000864024 5 6 -0.000143471 -0.000321809 -0.000453955 6 6 -0.000577009 0.000104426 0.000561191 7 1 -0.000077596 0.000060683 0.000152181 8 1 -0.000048573 0.000010968 0.000039819 9 1 -0.000000626 -0.000042432 -0.000065077 10 1 -0.000055480 0.000026109 0.000097329 11 8 0.000879621 0.000207472 0.001516174 12 6 -0.000013841 -0.000142713 -0.000941935 13 1 0.000046454 -0.000127382 -0.000128750 14 1 -0.000110668 0.000047257 -0.000180353 15 6 -0.000178067 -0.000450925 -0.000418742 16 1 -0.000041888 -0.000063270 -0.000018858 17 1 -0.000022475 -0.000042738 -0.000058841 18 16 0.000927581 -0.000092456 0.000763416 19 8 0.000710072 0.001304863 -0.000616019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516174 RMS 0.000472936 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 = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020487439 at pt 72 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 8.22871 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.704881 -1.115792 -0.078428 2 6 0 -1.507038 -1.404344 0.578669 3 6 0 -0.518526 -0.416730 0.693030 4 6 0 -0.738344 0.861872 0.139692 5 6 0 -1.951322 1.148560 -0.496891 6 6 0 -2.931728 0.159861 -0.607740 7 1 0 -3.463961 -1.889892 -0.184911 8 1 0 -1.333488 -2.399623 0.982943 9 1 0 -2.124966 2.135710 -0.922991 10 1 0 -3.868149 0.378000 -1.117815 11 8 0 1.628993 1.326035 -0.242579 12 6 0 0.368976 1.870143 0.187782 13 1 0 0.214213 2.721874 -0.504959 14 1 0 0.530509 2.258312 1.213551 15 6 0 0.812143 -0.702781 1.286101 16 1 0 1.016374 -0.090691 2.181070 17 1 0 0.932505 -1.754866 1.593707 18 16 0 2.035458 -0.290590 -0.032724 19 8 0 1.692761 -1.131483 -1.173265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396377 0.000000 3 C 2.421567 1.402005 0.000000 4 C 2.797498 2.432966 1.410434 0.000000 5 C 2.422860 2.805626 2.432889 1.399551 0.000000 6 C 1.399614 2.425705 2.801429 2.421240 1.396785 7 H 1.089391 2.156005 3.408310 3.886716 3.408460 8 H 2.157649 1.088180 2.163348 3.420908 3.893742 9 H 3.409084 3.894715 3.421568 2.162101 1.089119 10 H 2.159845 3.410228 3.889824 3.407511 2.157205 11 O 4.977141 4.238409 2.919663 2.442512 3.593721 12 C 4.293632 3.794007 2.504541 1.498360 2.524529 13 H 4.840528 4.600286 3.438447 2.186904 2.676737 14 H 4.849901 4.239071 2.920148 2.170993 3.211954 15 C 3.794994 2.524134 1.484668 2.483225 3.774025 16 H 4.472573 3.265116 2.162518 2.855458 4.185026 17 H 4.054014 2.665434 2.169636 3.428296 4.595318 18 S 4.811846 3.763447 2.658094 3.008634 4.263921 19 O 4.531906 3.658202 2.980556 3.406991 4.351485 6 7 8 9 10 6 C 0.000000 7 H 2.159524 0.000000 8 H 3.411099 2.482463 0.000000 9 H 2.157367 4.306175 4.982797 0.000000 10 H 1.088415 2.485360 4.307306 2.483181 0.000000 11 O 4.721597 6.023595 4.915152 3.900095 5.646537 12 C 3.801654 5.382209 4.664929 2.743008 4.678067 13 H 4.058499 5.907603 5.553283 2.447467 4.747106 14 H 4.439334 5.926136 5.022352 3.410483 5.321563 15 C 4.283381 4.675273 2.752255 4.643677 5.371409 16 H 4.840222 5.376653 3.505500 4.945713 5.912773 17 H 4.841988 4.744537 2.433817 5.551440 5.911663 18 S 5.020606 5.729270 4.102364 4.897820 6.039621 19 O 4.834592 5.305074 3.926269 5.031126 5.762407 11 12 13 14 15 11 O 0.000000 12 C 1.438369 0.000000 13 H 2.004697 1.108732 0.000000 14 H 2.048444 1.108589 1.807819 0.000000 15 C 2.668371 2.832427 3.910714 2.975342 0.000000 16 H 2.873410 2.870051 3.970987 2.586499 1.103329 17 H 3.653628 3.928726 4.996153 4.051139 1.102720 18 S 1.680098 2.737618 3.551743 3.211694 1.845454 19 O 2.628619 3.551706 4.181040 4.305628 2.647216 16 17 18 19 16 H 0.000000 17 H 1.766779 0.000000 18 S 2.445276 2.450691 0.000000 19 O 3.576634 2.936448 1.457867 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): 1.8915945 0.8265898 0.6863046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7643076710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 -0.000070 0.000041 Ang= 0.03 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) = -0.756476655432E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-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=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-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 -0.000716721 0.000195539 0.000844906 2 6 -0.000451482 0.000041678 0.000250855 3 6 -0.000117002 -0.000275218 -0.000472970 4 6 0.000085645 -0.000355577 -0.000755404 5 6 -0.000126727 -0.000293213 -0.000414294 6 6 -0.000496829 0.000099242 0.000481397 7 1 -0.000067002 0.000059588 0.000138172 8 1 -0.000046159 0.000013334 0.000041047 9 1 0.000000270 -0.000039764 -0.000059556 10 1 -0.000046638 0.000023760 0.000081993 11 8 0.000720663 0.000188852 0.001394305 12 6 -0.000009692 -0.000129030 -0.000847548 13 1 0.000046079 -0.000123838 -0.000110539 14 1 -0.000098781 0.000039128 -0.000175454 15 6 -0.000157139 -0.000433250 -0.000400806 16 1 -0.000035506 -0.000063037 -0.000018459 17 1 -0.000019902 -0.000040495 -0.000059241 18 16 0.000820560 -0.000063032 0.000636511 19 8 0.000716365 0.001155333 -0.000554917 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394305 RMS 0.000424845 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023142869 at pt 72 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 8.49442 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.714330 -1.113117 -0.067369 2 6 0 -1.513047 -1.404018 0.582289 3 6 0 -0.519733 -0.420005 0.687021 4 6 0 -0.737308 0.857196 0.129886 5 6 0 -1.952503 1.145227 -0.502275 6 6 0 -2.938495 0.160899 -0.601662 7 1 0 -3.478083 -1.883879 -0.164013 8 1 0 -1.341199 -2.398257 0.989861 9 1 0 -2.124346 2.130906 -0.932573 10 1 0 -3.877350 0.381235 -1.106283 11 8 0 1.636944 1.327328 -0.229280 12 6 0 0.367789 1.868213 0.176653 13 1 0 0.217118 2.710754 -0.528324 14 1 0 0.515281 2.269579 1.199683 15 6 0 0.810115 -0.708678 1.280753 16 1 0 1.011177 -0.100242 2.179175 17 1 0 0.929235 -1.762104 1.584479 18 16 0 2.039520 -0.290726 -0.029503 19 8 0 1.700017 -1.120516 -1.179135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396338 0.000000 3 C 2.421933 1.402114 0.000000 4 C 2.798152 2.433008 1.410312 0.000000 5 C 2.422734 2.805004 2.432530 1.399745 0.000000 6 C 1.399584 2.425409 2.801529 2.421820 1.396767 7 H 1.089373 2.156061 3.408668 3.887379 3.408416 8 H 2.157501 1.088190 2.163331 3.420850 3.893127 9 H 3.408862 3.894121 3.421259 2.162181 1.089151 10 H 2.159871 3.410034 3.889925 3.408007 2.157208 11 O 4.991550 4.247510 2.923018 2.446855 3.604416 12 C 4.295035 3.795995 2.506813 1.498527 2.523372 13 H 4.840233 4.599814 3.438265 2.186287 2.675595 14 H 4.845455 4.241533 2.927104 2.169855 3.201685 15 C 3.795090 2.523575 1.484704 2.484145 3.774680 16 H 4.466797 3.259077 2.161587 2.858929 4.186259 17 H 4.052820 2.664085 2.169371 3.428402 4.594728 18 S 4.824609 3.772856 2.660808 3.008971 4.268691 19 O 4.552201 3.675155 2.983378 3.400799 4.351164 6 7 8 9 10 6 C 0.000000 7 H 2.159585 0.000000 8 H 3.410804 2.482395 0.000000 9 H 2.157143 4.306017 4.982207 0.000000 10 H 1.088411 2.485564 4.307140 2.482851 0.000000 11 O 4.736440 6.039835 4.922969 3.909944 5.663185 12 C 3.801606 5.383770 4.667409 2.740460 4.677417 13 H 4.057713 5.907444 5.552948 2.445832 4.746090 14 H 4.429440 5.920966 5.027845 3.396082 5.308345 15 C 4.283891 4.675156 2.750898 4.644686 5.371980 16 H 4.837474 5.368924 3.497000 4.948990 5.909632 17 H 4.841125 4.743048 2.431693 5.551165 5.910783 18 S 5.031100 5.744577 4.112183 4.900777 6.051474 19 O 4.846782 5.331595 3.947931 5.025762 5.776468 11 12 13 14 15 11 O 0.000000 12 C 1.438087 0.000000 13 H 2.004795 1.108860 0.000000 14 H 2.046435 1.108800 1.808188 0.000000 15 C 2.666302 2.838143 3.913684 2.993913 0.000000 16 H 2.868832 2.880774 3.982811 2.611775 1.103532 17 H 3.651734 3.934005 4.997750 4.071104 1.102790 18 S 1.679308 2.738285 3.546668 3.223253 1.844693 19 O 2.626431 3.541962 4.159468 4.307565 2.648129 16 17 18 19 16 H 0.000000 17 H 1.766965 0.000000 18 S 2.443774 2.450025 0.000000 19 O 3.576830 2.939949 1.457899 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): 1.8979055 0.8233618 0.6840893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6629608438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 -0.000069 0.000043 Ang= 0.03 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) = -0.758735538813E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-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=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-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 -0.000639377 0.000191549 0.000764311 2 6 -0.000416452 0.000054128 0.000253775 3 6 -0.000115295 -0.000249603 -0.000408028 4 6 0.000072227 -0.000319503 -0.000657047 5 6 -0.000112076 -0.000265860 -0.000373621 6 6 -0.000425896 0.000094217 0.000412990 7 1 -0.000057046 0.000057986 0.000124388 8 1 -0.000043055 0.000014993 0.000040597 9 1 0.000000868 -0.000037082 -0.000053803 10 1 -0.000039008 0.000021649 0.000069056 11 8 0.000580638 0.000170041 0.001266758 12 6 -0.000003184 -0.000117017 -0.000761989 13 1 0.000045577 -0.000120203 -0.000093497 14 1 -0.000087110 0.000031249 -0.000170433 15 6 -0.000138038 -0.000411971 -0.000377624 16 1 -0.000030188 -0.000062175 -0.000017991 17 1 -0.000017559 -0.000037568 -0.000058575 18 16 0.000723356 -0.000040879 0.000535394 19 8 0.000701620 0.001026050 -0.000494662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266758 RMS 0.000380279 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 = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026144005 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.76015 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.723705 -1.110237 -0.056244 2 6 0 -1.519224 -1.403503 0.586286 3 6 0 -0.521024 -0.423271 0.681249 4 6 0 -0.736357 0.852520 0.120364 5 6 0 -1.953615 1.141903 -0.507657 6 6 0 -2.945027 0.162010 -0.595855 7 1 0 -3.492062 -1.877557 -0.143090 8 1 0 -1.349229 -2.396611 0.997405 9 1 0 -2.123578 2.126070 -0.942223 10 1 0 -3.886064 0.384483 -1.095440 11 8 0 1.644351 1.328551 -0.215890 12 6 0 0.366557 1.866224 0.165479 13 1 0 0.220176 2.699232 -0.551820 14 1 0 0.500143 2.281004 1.185288 15 6 0 0.808131 -0.714900 1.275170 16 1 0 1.006278 -0.110582 2.177261 17 1 0 0.926005 -1.769812 1.574467 18 16 0 2.043518 -0.290772 -0.026436 19 8 0 1.707849 -1.109671 -1.185003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396289 0.000000 3 C 2.422317 1.402239 0.000000 4 C 2.798777 2.433023 1.410178 0.000000 5 C 2.422590 2.804371 2.432197 1.399953 0.000000 6 C 1.399562 2.425119 2.801666 2.422394 1.396734 7 H 1.089355 2.156109 3.409039 3.888012 3.408352 8 H 2.157341 1.088201 2.163319 3.420770 3.892502 9 H 3.408635 3.893516 3.420961 2.162268 1.089183 10 H 2.159906 3.409843 3.890062 3.408503 2.157205 11 O 5.005306 4.256267 2.926190 2.451009 3.614599 12 C 4.296300 3.797942 2.509105 1.498683 2.522093 13 H 4.839844 4.599264 3.438003 2.185666 2.674434 14 H 4.840983 4.244083 2.934270 2.168770 3.191324 15 C 3.795105 2.522958 1.484737 2.485121 3.775371 16 H 4.461012 3.252846 2.160667 2.862721 4.187896 17 H 4.051498 2.662673 2.169079 3.428482 4.594076 18 S 4.837233 3.782424 2.663692 3.009381 4.273313 19 O 4.573049 3.692940 2.986959 3.395339 4.351403 6 7 8 9 10 6 C 0.000000 7 H 2.159647 0.000000 8 H 3.410511 2.482313 0.000000 9 H 2.156915 4.305855 4.981608 0.000000 10 H 1.088407 2.485766 4.306973 2.482530 0.000000 11 O 4.750534 6.055342 4.930562 3.919296 5.678940 12 C 3.801389 5.385169 4.669881 2.737754 4.676565 13 H 4.056840 5.907180 5.552545 2.444200 4.744976 14 H 4.419480 5.915735 5.033445 3.381453 5.295029 15 C 4.284378 4.674922 2.749457 4.645736 5.372514 16 H 4.835007 5.361090 3.488038 4.952756 5.906833 17 H 4.840157 4.741405 2.429520 5.550818 5.909771 18 S 5.041312 5.759699 4.122323 4.903517 6.062894 19 O 4.859375 5.358573 3.970498 5.020837 5.790716 11 12 13 14 15 11 O 0.000000 12 C 1.437808 0.000000 13 H 2.004966 1.108985 0.000000 14 H 2.044426 1.109007 1.808546 0.000000 15 C 2.664248 2.844047 3.916616 3.013034 0.000000 16 H 2.864509 2.892105 3.995109 2.638156 1.103735 17 H 3.649829 3.939415 4.999164 4.091690 1.102866 18 S 1.678522 2.738917 3.541289 3.234859 1.843975 19 O 2.624527 3.532538 4.137854 4.309700 2.649111 16 17 18 19 16 H 0.000000 17 H 1.767159 0.000000 18 S 2.442257 2.449344 0.000000 19 O 3.577039 2.943084 1.457925 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): 1.9040803 0.8201561 0.6818963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5600804772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 -0.000068 0.000046 Ang= 0.03 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) = -0.760759406424E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-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 -0.000565537 0.000184376 0.000685045 2 6 -0.000378416 0.000062087 0.000247216 3 6 -0.000111273 -0.000225769 -0.000350688 4 6 0.000061113 -0.000285380 -0.000568462 5 6 -0.000099867 -0.000239543 -0.000332432 6 6 -0.000363437 0.000089089 0.000354708 7 1 -0.000047708 0.000055840 0.000110941 8 1 -0.000039385 0.000016019 0.000038806 9 1 0.000001110 -0.000034352 -0.000047900 10 1 -0.000032433 0.000019705 0.000058248 11 8 0.000458647 0.000152127 0.001140130 12 6 0.000004864 -0.000105662 -0.000684536 13 1 0.000045082 -0.000116773 -0.000077506 14 1 -0.000075916 0.000023678 -0.000165682 15 6 -0.000120614 -0.000387019 -0.000350761 16 1 -0.000025730 -0.000060598 -0.000017581 17 1 -0.000015444 -0.000034002 -0.000056948 18 16 0.000634331 -0.000025494 0.000453070 19 8 0.000670613 0.000911670 -0.000435668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140130 RMS 0.000338811 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 = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029670256 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 9.02587 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.732977 -1.107175 -0.045100 2 6 0 -1.525513 -1.402823 0.590579 3 6 0 -0.522381 -0.426529 0.675692 4 6 0 -0.735482 0.847847 0.111115 5 6 0 -1.954680 1.138599 -0.512989 6 6 0 -2.951346 0.163194 -0.590268 7 1 0 -3.505850 -1.870965 -0.122226 8 1 0 -1.357483 -2.394728 1.005427 9 1 0 -2.122710 2.121226 -0.951854 10 1 0 -3.894355 0.387758 -1.085173 11 8 0 1.651238 1.329694 -0.202449 12 6 0 0.365304 1.864170 0.154204 13 1 0 0.223412 2.687260 -0.575531 14 1 0 0.485125 2.292626 1.170284 15 6 0 0.806192 -0.721417 1.269389 16 1 0 1.001640 -0.121662 2.175351 17 1 0 0.922812 -1.777945 1.563742 18 16 0 2.047455 -0.290746 -0.023481 19 8 0 1.716156 -1.098905 -1.190845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396233 0.000000 3 C 2.422716 1.402379 0.000000 4 C 2.799375 2.433013 1.410033 0.000000 5 C 2.422430 2.803726 2.431886 1.400174 0.000000 6 C 1.399547 2.424833 2.801839 2.422962 1.396686 7 H 1.089338 2.156150 3.409421 3.888615 3.408270 8 H 2.157171 1.088213 2.163314 3.420669 3.891868 9 H 3.408401 3.892900 3.420674 2.162360 1.089216 10 H 2.159947 3.409654 3.890233 3.408998 2.157197 11 O 5.018409 4.264656 2.929176 2.454981 3.624306 12 C 4.297437 3.799850 2.511422 1.498833 2.520699 13 H 4.839352 4.598623 3.437651 2.185040 2.673264 14 H 4.836526 4.246772 2.941682 2.167743 3.180854 15 C 3.795050 2.522289 1.484770 2.486151 3.776102 16 H 4.455222 3.246441 2.159760 2.866812 4.189899 17 H 4.050074 2.661213 2.168764 3.428534 4.593364 18 S 4.849696 3.792081 2.666708 3.009858 4.277818 19 O 4.594299 3.711368 2.991169 3.390496 4.352120 6 7 8 9 10 6 C 0.000000 7 H 2.159709 0.000000 8 H 3.410222 2.482218 0.000000 9 H 2.156680 4.305688 4.981000 0.000000 10 H 1.088404 2.485967 4.306803 2.482219 0.000000 11 O 4.763917 6.070108 4.937883 3.928208 5.693860 12 C 3.801017 5.386417 4.672344 2.734896 4.675526 13 H 4.055886 5.906800 5.552050 2.442601 4.743780 14 H 4.409462 5.910495 5.039214 3.366549 5.281614 15 C 4.284852 4.674586 2.747933 4.646828 5.373023 16 H 4.832794 5.353166 3.478652 4.956967 5.904345 17 H 4.839099 4.739639 2.427320 5.550401 5.908647 18 S 5.051269 5.774602 4.132674 4.906094 6.073933 19 O 4.872285 5.385848 3.993748 5.016298 5.805098 11 12 13 14 15 11 O 0.000000 12 C 1.437530 0.000000 13 H 2.005209 1.109109 0.000000 14 H 2.042414 1.109211 1.808894 0.000000 15 C 2.662230 2.850138 3.919496 3.032716 0.000000 16 H 2.860480 2.904047 4.007871 2.665658 1.103936 17 H 3.647938 3.944948 5.000370 4.112898 1.102948 18 S 1.677749 2.739501 3.535592 3.246500 1.843292 19 O 2.622829 3.523318 4.116059 4.311943 2.650148 16 17 18 19 16 H 0.000000 17 H 1.767358 0.000000 18 S 2.440734 2.448644 0.000000 19 O 3.577263 2.945885 1.457950 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): 1.9101411 0.8169847 0.6797304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4565606708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 -0.000067 0.000048 Ang= 0.03 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) = -0.762562817877E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-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 -0.000495257 0.000174251 0.000607881 2 6 -0.000338408 0.000066339 0.000233124 3 6 -0.000105319 -0.000203148 -0.000300329 4 6 0.000051812 -0.000252721 -0.000489000 5 6 -0.000090052 -0.000214185 -0.000291317 6 6 -0.000308592 0.000083816 0.000305243 7 1 -0.000039002 0.000053154 0.000097943 8 1 -0.000035296 0.000016476 0.000035993 9 1 0.000001009 -0.000031551 -0.000041947 10 1 -0.000026767 0.000017888 0.000049289 11 8 0.000353067 0.000135902 0.001018808 12 6 0.000013985 -0.000094332 -0.000614550 13 1 0.000044723 -0.000113852 -0.000062356 14 1 -0.000065333 0.000016375 -0.000161606 15 6 -0.000104712 -0.000358804 -0.000321484 16 1 -0.000021971 -0.000058315 -0.000017286 17 1 -0.000013534 -0.000029911 -0.000054495 18 16 0.000552444 -0.000015843 0.000384493 19 8 0.000627204 0.000808459 -0.000378404 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018808 RMS 0.000300176 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.033993918 at pt 95 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 9.29161 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742113 -1.103958 -0.033984 2 6 0 -1.531854 -1.402004 0.595086 3 6 0 -0.523783 -0.429774 0.670324 4 6 0 -0.734673 0.843186 0.102122 5 6 0 -1.955722 1.135333 -0.518221 6 6 0 -2.957479 0.164455 -0.584848 7 1 0 -3.519392 -1.864152 -0.101510 8 1 0 -1.365858 -2.392650 1.013778 9 1 0 -2.121799 2.116403 -0.961371 10 1 0 -3.902287 0.391072 -1.075359 11 8 0 1.657641 1.330747 -0.188961 12 6 0 0.364052 1.862052 0.142757 13 1 0 0.226858 2.674769 -0.599581 14 1 0 0.470233 2.304519 1.154560 15 6 0 0.804296 -0.728197 1.263443 16 1 0 0.997229 -0.133418 2.173458 17 1 0 0.919650 -1.786448 1.552381 18 16 0 2.051329 -0.290665 -0.020604 19 8 0 1.724833 -1.088188 -1.196633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396170 0.000000 3 C 2.423131 1.402533 0.000000 4 C 2.799948 2.432979 1.409878 0.000000 5 C 2.422255 2.803069 2.431594 1.400405 0.000000 6 C 1.399537 2.424551 2.802042 2.423524 1.396625 7 H 1.089319 2.156185 3.409815 3.889190 3.408170 8 H 2.156991 1.088226 2.163315 3.420547 3.891224 9 H 3.408161 3.892272 3.420395 2.162456 1.089249 10 H 2.159995 3.409467 3.890435 3.409493 2.157184 11 O 5.030869 4.272649 2.931964 2.458783 3.633592 12 C 4.298454 3.801726 2.513770 1.498978 2.519199 13 H 4.838747 4.597867 3.437195 2.184406 2.672104 14 H 4.832134 4.249668 2.949391 2.166776 3.170244 15 C 3.794935 2.521569 1.484803 2.487235 3.776873 16 H 4.449430 3.239881 2.158869 2.871179 4.192228 17 H 4.048563 2.659715 2.168430 3.428558 4.592598 18 S 4.861966 3.801755 2.669819 3.010397 4.282236 19 O 4.615800 3.730247 2.995882 3.386169 4.353248 6 7 8 9 10 6 C 0.000000 7 H 2.159770 0.000000 8 H 3.409934 2.482113 0.000000 9 H 2.156439 4.305513 4.980383 0.000000 10 H 1.088402 2.486167 4.306631 2.481914 0.000000 11 O 4.776640 6.084135 4.944877 3.936755 5.708019 12 C 3.800501 5.387522 4.674799 2.731895 4.674316 13 H 4.054861 5.906291 5.551433 2.441077 4.742518 14 H 4.399389 5.905306 5.045240 3.351295 5.268087 15 C 4.285319 4.674159 2.746325 4.647965 5.373517 16 H 4.830807 5.345164 3.468885 4.961570 5.902131 17 H 4.837965 4.737772 2.425102 5.549920 5.907427 18 S 5.060994 5.789243 4.143121 4.908566 6.084638 19 O 4.885431 5.413253 4.017450 5.012118 5.819570 11 12 13 14 15 11 O 0.000000 12 C 1.437252 0.000000 13 H 2.005528 1.109233 0.000000 14 H 2.040397 1.109413 1.809234 0.000000 15 C 2.660249 2.856421 3.922305 3.053002 0.000000 16 H 2.856737 2.916600 4.021086 2.694330 1.104134 17 H 3.646067 3.950605 5.001336 4.134761 1.103035 18 S 1.676995 2.740033 3.529548 3.258198 1.842635 19 O 2.621291 3.514200 4.093928 4.314231 2.651218 16 17 18 19 16 H 0.000000 17 H 1.767559 0.000000 18 S 2.439213 2.447926 0.000000 19 O 3.577500 2.948383 1.457974 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): 1.9161068 0.8138596 0.6775952 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3532102716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 -0.000066 0.000049 Ang= 0.03 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) = -0.764159664668E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-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 -0.000428752 0.000161567 0.000533579 2 6 -0.000297520 0.000067540 0.000213393 3 6 -0.000097821 -0.000181489 -0.000256258 4 6 0.000044034 -0.000221296 -0.000417971 5 6 -0.000082269 -0.000189803 -0.000250919 6 6 -0.000260505 0.000078438 0.000263293 7 1 -0.000030968 0.000049963 0.000085504 8 1 -0.000030951 0.000016418 0.000032455 9 1 0.000000624 -0.000028675 -0.000036061 10 1 -0.000021872 0.000016182 0.000041903 11 8 0.000261880 0.000121906 0.000905358 12 6 0.000023957 -0.000082705 -0.000551402 13 1 0.000044614 -0.000111745 -0.000047752 14 1 -0.000055399 0.000009202 -0.000158595 15 6 -0.000090199 -0.000328038 -0.000290799 16 1 -0.000018788 -0.000055399 -0.000017108 17 1 -0.000011808 -0.000025447 -0.000051361 18 16 0.000477079 -0.000010737 0.000326224 19 8 0.000574664 0.000714118 -0.000323483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905358 RMS 0.000264239 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 = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039444831 at pt 72 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.55735 # 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 -2.751077 -1.100619 -0.022943 2 6 0 -1.538185 -1.401071 0.599721 3 6 0 -0.525209 -0.432997 0.665120 4 6 0 -0.733926 0.838550 0.093372 5 6 0 -1.956771 1.132121 -0.523297 6 6 0 -2.963448 0.165792 -0.579537 7 1 0 -3.532628 -1.857176 -0.081032 8 1 0 -1.374246 -2.390420 1.022307 9 1 0 -2.120911 2.111637 -0.970668 10 1 0 -3.909922 0.394436 -1.065872 11 8 0 1.663596 1.331707 -0.175402 12 6 0 0.362818 1.859870 0.131057 13 1 0 0.230562 2.661669 -0.624128 14 1 0 0.455459 2.316786 1.137977 15 6 0 0.802445 -0.735201 1.257363 16 1 0 0.993016 -0.145776 2.171587 17 1 0 0.916516 -1.795262 1.540466 18 16 0 2.055138 -0.290546 -0.017780 19 8 0 1.733774 -1.077502 -1.202343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396098 0.000000 3 C 2.423559 1.402699 0.000000 4 C 2.800500 2.432925 1.409712 0.000000 5 C 2.422066 2.802400 2.431317 1.400648 0.000000 6 C 1.399533 2.424270 2.802272 2.424083 1.396551 7 H 1.089301 2.156215 3.410220 3.889742 3.408053 8 H 2.156803 1.088240 2.163320 3.420406 3.890569 9 H 3.407914 3.891633 3.420121 2.162558 1.089281 10 H 2.160049 3.409279 3.890663 3.409990 2.157166 11 O 5.042697 4.280221 2.934540 2.462429 3.642516 12 C 4.299367 3.803577 2.516159 1.499121 2.517597 13 H 4.838016 4.596969 3.436612 2.183759 2.670975 14 H 4.827863 4.252857 2.957466 2.165875 3.159448 15 C 3.794764 2.520798 1.484838 2.488373 3.777686 16 H 4.443639 3.233189 2.157996 2.875797 4.194838 17 H 4.046976 2.658184 2.168079 3.428557 4.591783 18 S 4.874008 3.811370 2.672983 3.010995 4.286601 19 O 4.637392 3.749379 3.000968 3.382259 4.354729 6 7 8 9 10 6 C 0.000000 7 H 2.159832 0.000000 8 H 3.409646 2.481999 0.000000 9 H 2.156192 4.305331 4.979756 0.000000 10 H 1.088399 2.486367 4.306457 2.481613 0.000000 11 O 4.788760 6.097428 4.951487 3.945026 5.721496 12 C 3.799855 5.388499 4.677252 2.728754 4.672949 13 H 4.053775 5.905634 5.550654 2.439682 4.741212 14 H 4.389254 5.900236 5.051632 3.335589 5.254420 15 C 4.285783 4.673648 2.744628 4.649152 5.374002 16 H 4.829013 5.337101 3.458787 4.966510 5.900151 17 H 4.836762 4.735818 2.422868 5.549379 5.906122 18 S 5.070505 5.803573 4.153544 4.910994 6.095051 19 O 4.898730 5.440609 4.041362 5.008280 5.834083 11 12 13 14 15 11 O 0.000000 12 C 1.436975 0.000000 13 H 2.005926 1.109359 0.000000 14 H 2.038367 1.109613 1.809568 0.000000 15 C 2.658290 2.862906 3.925020 3.073967 0.000000 16 H 2.853243 2.929766 4.034737 2.724248 1.104331 17 H 3.644210 3.956388 5.002023 4.157344 1.103127 18 S 1.676263 2.740509 3.523111 3.270004 1.841996 19 O 2.619889 3.505086 4.071287 4.316523 2.652300 16 17 18 19 16 H 0.000000 17 H 1.767759 0.000000 18 S 2.437702 2.447194 0.000000 19 O 3.577743 2.950609 1.458000 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): 1.9219925 0.8107933 0.6754944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2508145026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 -0.000066 0.000051 Ang= 0.03 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) = -0.765563651480E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000366382 0.000146871 0.000462882 2 6 -0.000256849 0.000066284 0.000189884 3 6 -0.000089191 -0.000160794 -0.000217748 4 6 0.000037598 -0.000191034 -0.000354716 5 6 -0.000075950 -0.000166497 -0.000211929 6 6 -0.000218393 0.000072991 0.000227624 7 1 -0.000023669 0.000046327 0.000073741 8 1 -0.000026521 0.000015904 0.000028474 9 1 0.000000043 -0.000025736 -0.000030368 10 1 -0.000017626 0.000014582 0.000035823 11 8 0.000182914 0.000110481 0.000800988 12 6 0.000034715 -0.000070693 -0.000494428 13 1 0.000044853 -0.000110736 -0.000033332 14 1 -0.000046080 0.000001938 -0.000157004 15 6 -0.000076987 -0.000295616 -0.000259537 16 1 -0.000016082 -0.000051962 -0.000017022 17 1 -0.000010237 -0.000020780 -0.000047703 18 16 0.000407908 -0.000009016 0.000275985 19 8 0.000515936 0.000627485 -0.000271616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800988 RMS 0.000230983 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 = 0.000000060 at pt 43 Maximum DWI gradient std dev = 0.046603463 at pt 95 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.82309 # 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 -2.759829 -1.097194 -0.012029 2 6 0 -1.544443 -1.400051 0.604399 3 6 0 -0.526636 -0.436185 0.660054 4 6 0 -0.733233 0.833954 0.084849 5 6 0 -1.957857 1.128987 -0.528160 6 6 0 -2.969273 0.167205 -0.574280 7 1 0 -3.545493 -1.850106 -0.060892 8 1 0 -1.382540 -2.388086 1.030864 9 1 0 -2.120111 2.106967 -0.979637 10 1 0 -3.917316 0.397857 -1.056590 11 8 0 1.669142 1.332570 -0.161731 12 6 0 0.361625 1.857630 0.119009 13 1 0 0.234578 2.647841 -0.649358 14 1 0 0.440790 2.329552 1.120361 15 6 0 0.800641 -0.742388 1.251181 16 1 0 0.988978 -0.158651 2.169743 17 1 0 0.913404 -1.804323 1.528088 18 16 0 2.058878 -0.290409 -0.014989 19 8 0 1.742868 -1.066835 -1.207948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396019 0.000000 3 C 2.424000 1.402877 0.000000 4 C 2.801037 2.432852 1.409538 0.000000 5 C 2.421864 2.801719 2.431051 1.400903 0.000000 6 C 1.399534 2.423988 2.802523 2.424641 1.396465 7 H 1.089281 2.156239 3.410636 3.890274 3.407921 8 H 2.156607 1.088255 2.163328 3.420247 3.889903 9 H 3.407660 3.890981 3.419849 2.162666 1.089313 10 H 2.160107 3.409089 3.890913 3.410491 2.157143 11 O 5.053904 4.287341 2.936880 2.465933 3.651142 12 C 4.300189 3.805415 2.518596 1.499264 2.515899 13 H 4.837142 4.595895 3.435873 2.183095 2.669902 14 H 4.823780 4.256443 2.965991 2.165047 3.148410 15 C 3.794539 2.519973 1.484875 2.489568 3.778545 16 H 4.437854 3.226391 2.157144 2.880635 4.197681 17 H 4.045322 2.656624 2.167717 3.428535 4.590926 18 S 4.885779 3.820846 2.676156 3.011650 4.290942 19 O 4.658907 3.768560 3.006293 3.378667 4.356502 6 7 8 9 10 6 C 0.000000 7 H 2.159894 0.000000 8 H 3.409358 2.481878 0.000000 9 H 2.155938 4.305140 4.979119 0.000000 10 H 1.088397 2.486565 4.306278 2.481315 0.000000 11 O 4.800330 6.109993 4.957654 3.953112 5.734367 12 C 3.799088 5.389364 4.679711 2.725474 4.671435 13 H 4.052636 5.904808 5.549665 2.438481 4.739882 14 H 4.379051 5.895368 5.058524 3.319299 5.240577 15 C 4.286247 4.673057 2.742835 4.650393 5.374484 16 H 4.827380 5.328995 3.448409 4.971725 5.898360 17 H 4.835500 4.733785 2.420614 5.548791 5.904745 18 S 5.079815 5.817537 4.163822 4.913440 6.105205 19 O 4.912093 5.467725 4.065238 5.004772 5.848581 11 12 13 14 15 11 O 0.000000 12 C 1.436699 0.000000 13 H 2.006412 1.109487 0.000000 14 H 2.036316 1.109812 1.809899 0.000000 15 C 2.656325 2.869606 3.927610 3.095710 0.000000 16 H 2.849936 2.943547 4.048808 2.755517 1.104525 17 H 3.642351 3.962305 5.002383 4.180733 1.103222 18 S 1.675556 2.740929 3.516220 3.281984 1.841366 19 O 2.618616 3.495875 4.047934 4.318782 2.653370 16 17 18 19 16 H 0.000000 17 H 1.767956 0.000000 18 S 2.436205 2.446452 0.000000 19 O 3.577981 2.952590 1.458030 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): 1.9278100 0.8077997 0.6734326 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1501903498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000229 -0.000066 0.000051 Ang= 0.03 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) = -0.766788742579E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=1.29D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.51D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-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 -0.000308557 0.000130736 0.000396623 2 6 -0.000217606 0.000063102 0.000164362 3 6 -0.000079790 -0.000141075 -0.000184130 4 6 0.000032451 -0.000162058 -0.000298599 5 6 -0.000070580 -0.000144465 -0.000175113 6 6 -0.000181529 0.000067626 0.000197058 7 1 -0.000017180 0.000042329 0.000062770 8 1 -0.000022176 0.000015001 0.000024317 9 1 -0.000000631 -0.000022769 -0.000024996 10 1 -0.000013923 0.000013083 0.000030803 11 8 0.000114060 0.000101885 0.000706021 12 6 0.000046227 -0.000058363 -0.000442937 13 1 0.000045515 -0.000111081 -0.000018665 14 1 -0.000037298 -0.000005699 -0.000157143 15 6 -0.000065029 -0.000262539 -0.000228441 16 1 -0.000013777 -0.000048138 -0.000016986 17 1 -0.000008803 -0.000016092 -0.000043679 18 16 0.000344854 -0.000009633 0.000232349 19 8 0.000453772 0.000548150 -0.000223614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706021 RMS 0.000200504 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 = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056152416 at pt 95 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.08883 # 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 -2.768324 -1.093724 -0.001297 2 6 0 -1.550564 -1.398971 0.609039 3 6 0 -0.528041 -0.439326 0.655107 4 6 0 -0.732586 0.829415 0.076544 5 6 0 -1.959004 1.125952 -0.532749 6 6 0 -2.974967 0.168693 -0.569026 7 1 0 -3.557917 -1.843017 -0.041195 8 1 0 -1.390636 -2.385697 1.039305 9 1 0 -2.119461 2.102437 -0.988163 10 1 0 -3.924513 0.401343 -1.047400 11 8 0 1.674312 1.333333 -0.147894 12 6 0 0.360497 1.855331 0.106514 13 1 0 0.238976 2.633145 -0.675468 14 1 0 0.426216 2.342957 1.101514 15 6 0 0.798888 -0.749714 1.244933 16 1 0 0.985095 -0.171954 2.167929 17 1 0 0.910315 -1.813565 1.515343 18 16 0 2.062539 -0.290271 -0.012213 19 8 0 1.751994 -1.056174 -1.213427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395932 0.000000 3 C 2.424453 1.403066 0.000000 4 C 2.801562 2.432764 1.409353 0.000000 5 C 2.421652 2.801024 2.430792 1.401169 0.000000 6 C 1.399540 2.423702 2.802791 2.425199 1.396367 7 H 1.089261 2.156258 3.411061 3.890790 3.407774 8 H 2.156403 1.088271 2.163340 3.420071 3.889225 9 H 3.407399 3.890316 3.419578 2.162779 1.089345 10 H 2.160169 3.408894 3.891179 3.410996 2.157116 11 O 5.064495 4.293979 2.938960 2.469304 3.659523 12 C 4.300938 3.807253 2.521093 1.499411 2.514108 13 H 4.836104 4.594602 3.434941 2.182406 2.668916 14 H 4.819964 4.260542 2.975061 2.164300 3.137067 15 C 3.794263 2.519091 1.484916 2.490822 3.779450 16 H 4.432082 3.219514 2.156316 2.885664 4.200706 17 H 4.043606 2.655033 2.167350 3.428499 4.590036 18 S 4.897233 3.830102 2.679298 3.012357 4.295282 19 O 4.680164 3.787582 3.011723 3.375294 4.358498 6 7 8 9 10 6 C 0.000000 7 H 2.159956 0.000000 8 H 3.409068 2.481751 0.000000 9 H 2.155675 4.304940 4.978470 0.000000 10 H 1.088395 2.486764 4.306096 2.481016 0.000000 11 O 4.811397 6.121830 4.963319 3.961097 5.746699 12 C 3.798214 5.390136 4.682189 2.722053 4.669787 13 H 4.051454 5.903788 5.548410 2.437551 4.738555 14 H 4.368773 5.890796 5.066063 3.302283 5.226522 15 C 4.286713 4.672386 2.740938 4.651693 5.374964 16 H 4.825874 5.320868 3.437812 4.977152 5.896716 17 H 4.834187 4.731678 2.418331 5.548167 5.903307 18 S 5.088925 5.831071 4.173838 4.915959 6.115123 19 O 4.925415 5.494397 4.088833 5.001573 5.862989 11 12 13 14 15 11 O 0.000000 12 C 1.436424 0.000000 13 H 2.006996 1.109620 0.000000 14 H 2.034233 1.110010 1.810230 0.000000 15 C 2.654321 2.876534 3.930035 3.118344 0.000000 16 H 2.846742 2.957945 4.063272 2.788255 1.104717 17 H 3.640469 3.968362 5.002357 4.205031 1.103320 18 S 1.674879 2.741286 3.508796 3.294212 1.840739 19 O 2.617469 3.486456 4.023642 4.320965 2.654405 16 17 18 19 16 H 0.000000 17 H 1.768147 0.000000 18 S 2.434728 2.445705 0.000000 19 O 3.578204 2.954361 1.458068 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): 1.9335668 0.8048941 0.6714159 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0522238216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 -0.000065 0.000052 Ang= 0.03 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) = -0.767849556323E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.17D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-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 -0.000255855 0.000113942 0.000335578 2 6 -0.000180806 0.000058553 0.000138546 3 6 -0.000070055 -0.000122578 -0.000154795 4 6 0.000028498 -0.000134458 -0.000249187 5 6 -0.000065508 -0.000123920 -0.000141209 6 6 -0.000149390 0.000062310 0.000170601 7 1 -0.000011584 0.000038077 0.000052716 8 1 -0.000018082 0.000013793 0.000020231 9 1 -0.000001297 -0.000019823 -0.000020077 10 1 -0.000010681 0.000011681 0.000026623 11 8 0.000053409 0.000096243 0.000620298 12 6 0.000058449 -0.000045863 -0.000396247 13 1 0.000046639 -0.000112986 -0.000003301 14 1 -0.000028952 -0.000014042 -0.000159255 15 6 -0.000054307 -0.000229841 -0.000198249 16 1 -0.000011811 -0.000044083 -0.000016950 17 1 -0.000007489 -0.000011561 -0.000039458 18 16 0.000287947 -0.000011678 0.000194294 19 8 0.000390875 0.000476235 -0.000180160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620298 RMS 0.000173002 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 = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069097029 at pt 95 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.35457 # 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 -2.776516 -1.090251 0.009196 2 6 0 -1.556488 -1.397860 0.613568 3 6 0 -0.529399 -0.442405 0.650266 4 6 0 -0.731977 0.824951 0.068455 5 6 0 -1.960232 1.123041 -0.537006 6 6 0 -2.980535 0.170253 -0.563734 7 1 0 -3.569828 -1.835988 -0.022052 8 1 0 -1.398435 -2.383302 1.047499 9 1 0 -2.119015 2.098094 -0.996137 10 1 0 -3.931543 0.404897 -1.038209 11 8 0 1.679132 1.333996 -0.133835 12 6 0 0.359463 1.852972 0.093472 13 1 0 0.243831 2.617423 -0.702648 14 1 0 0.411736 2.357132 1.081224 15 6 0 0.797193 -0.757136 1.238662 16 1 0 0.981352 -0.185585 2.166150 17 1 0 0.907249 -1.822919 1.502340 18 16 0 2.066112 -0.290149 -0.009440 19 8 0 1.761024 -1.045507 -1.218761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395835 0.000000 3 C 2.424914 1.403265 0.000000 4 C 2.802080 2.432664 1.409160 0.000000 5 C 2.421430 2.800317 2.430539 1.401446 0.000000 6 C 1.399551 2.423412 2.803072 2.425759 1.396259 7 H 1.089240 2.156271 3.411494 3.891296 3.407614 8 H 2.156191 1.088289 2.163353 3.419880 3.888536 9 H 3.407132 3.889637 3.419306 2.162897 1.089376 10 H 2.160234 3.408692 3.891458 3.411506 2.157082 11 O 5.074469 4.300104 2.940753 2.472549 3.667700 12 C 4.301631 3.809104 2.523658 1.499565 2.512227 13 H 4.834880 4.593046 3.433774 2.181687 2.668053 14 H 4.816497 4.265275 2.984772 2.163644 3.125360 15 C 3.793935 2.518151 1.484962 2.492136 3.780404 16 H 4.426336 3.212594 2.155512 2.890849 4.203864 17 H 4.041832 2.653412 2.166982 3.428455 4.589125 18 S 4.908315 3.839061 2.682363 3.013107 4.299637 19 O 4.700973 3.806241 3.017123 3.372030 4.360635 6 7 8 9 10 6 C 0.000000 7 H 2.160020 0.000000 8 H 3.408776 2.481620 0.000000 9 H 2.155402 4.304730 4.977810 0.000000 10 H 1.088393 2.486961 4.305910 2.480715 0.000000 11 O 4.821993 6.132934 4.968428 3.969047 5.758541 12 C 3.797242 5.390834 4.684697 2.718489 4.668014 13 H 4.050244 5.902548 5.546828 2.436982 4.737259 14 H 4.358420 5.886622 5.074403 3.284392 5.212225 15 C 4.287180 4.671637 2.738931 4.653056 5.375444 16 H 4.824463 5.312749 3.427058 4.982723 5.895178 17 H 4.832832 4.729499 2.416007 5.547523 5.901819 18 S 5.097829 5.844107 4.183478 4.918594 6.124812 19 O 4.938574 5.520412 4.111911 4.998649 5.877209 11 12 13 14 15 11 O 0.000000 12 C 1.436152 0.000000 13 H 2.007690 1.109757 0.000000 14 H 2.032110 1.110209 1.810563 0.000000 15 C 2.652244 2.883701 3.932243 3.141978 0.000000 16 H 2.843582 2.972954 4.078087 2.822577 1.104907 17 H 3.638542 3.974564 5.001873 4.230331 1.103419 18 S 1.674239 2.741571 3.500745 3.306752 1.840106 19 O 2.616449 3.476709 3.998162 4.323015 2.655383 16 17 18 19 16 H 0.000000 17 H 1.768332 0.000000 18 S 2.433276 2.444959 0.000000 19 O 3.578405 2.955959 1.458116 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): 1.9392656 0.8020931 0.6694533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9578922983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 -0.000065 0.000051 Ang= 0.03 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) = -0.768761658114E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-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=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208817 0.000097260 0.000280569 2 6 -0.000147466 0.000053163 0.000113971 3 6 -0.000060384 -0.000105493 -0.000129293 4 6 0.000025729 -0.000108431 -0.000206132 5 6 -0.000060323 -0.000105163 -0.000110965 6 6 -0.000121564 0.000057137 0.000147444 7 1 -0.000006956 0.000033699 0.000043701 8 1 -0.000014380 0.000012386 0.000016424 9 1 -0.000001861 -0.000016969 -0.000015726 10 1 -0.000007838 0.000010367 0.000023100 11 8 -0.000000619 0.000093590 0.000543441 12 6 0.000071214 -0.000033409 -0.000353716 13 1 0.000048220 -0.000116573 0.000013168 14 1 -0.000020940 -0.000023402 -0.000163482 15 6 -0.000044831 -0.000198578 -0.000169698 16 1 -0.000010135 -0.000039961 -0.000016876 17 1 -0.000006294 -0.000007361 -0.000035210 18 16 0.000237385 -0.000014314 0.000161160 19 8 0.000329859 0.000412053 -0.000141880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543441 RMS 0.000148767 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 = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086677594 at pt 95 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 10.62030 # 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 -2.784360 -1.086819 0.019394 2 6 0 -1.562162 -1.396743 0.617924 3 6 0 -0.530691 -0.445407 0.645529 4 6 0 -0.731395 0.820581 0.060587 5 6 0 -1.961548 1.120278 -0.540883 6 6 0 -2.985970 0.171880 -0.558377 7 1 0 -3.581157 -1.829100 -0.003575 8 1 0 -1.405856 -2.380944 1.055339 9 1 0 -2.118806 2.093980 -1.003466 10 1 0 -3.938418 0.408514 -1.028956 11 8 0 1.683620 1.334559 -0.119509 12 6 0 0.358556 1.850541 0.079801 13 1 0 0.249227 2.600513 -0.731044 14 1 0 0.397370 2.372180 1.059284 15 6 0 0.795561 -0.764607 1.232411 16 1 0 0.977743 -0.199444 2.164417 17 1 0 0.904213 -1.832320 1.489190 18 16 0 2.069583 -0.290061 -0.006661 19 8 0 1.769827 -1.034814 -1.223939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395730 0.000000 3 C 2.425383 1.403473 0.000000 4 C 2.802594 2.432555 1.408958 0.000000 5 C 2.421200 2.799597 2.430287 1.401735 0.000000 6 C 1.399567 2.423117 2.803360 2.426322 1.396140 7 H 1.089217 2.156279 3.411933 3.891795 3.407443 8 H 2.155972 1.088308 2.163369 3.419677 3.887837 9 H 3.406859 3.888947 3.419032 2.163022 1.089407 10 H 2.160302 3.408484 3.891745 3.412022 2.157044 11 O 5.083819 4.305684 2.942232 2.475663 3.675693 12 C 4.302285 3.810983 2.526299 1.499727 2.510262 13 H 4.833448 4.591176 3.432324 2.180930 2.667355 14 H 4.813465 4.270754 2.995210 2.163092 3.113244 15 C 3.793556 2.517150 1.485013 2.493509 3.781404 16 H 4.420631 3.205664 2.154737 2.896154 4.207107 17 H 4.040005 2.651760 2.166619 3.428411 4.588204 18 S 4.918970 3.847651 2.685313 3.013889 4.304006 19 O 4.721145 3.824343 3.022366 3.368770 4.362815 6 7 8 9 10 6 C 0.000000 7 H 2.160086 0.000000 8 H 3.408482 2.481485 0.000000 9 H 2.155121 4.304510 4.977140 0.000000 10 H 1.088392 2.487158 4.305721 2.480409 0.000000 11 O 4.832132 6.143293 4.972936 3.977002 5.769918 12 C 3.796187 5.391480 4.687248 2.714784 4.666130 13 H 4.049021 5.901061 5.544851 2.436877 4.736030 14 H 4.348004 5.882950 5.083682 3.265498 5.197671 15 C 4.287646 4.670810 2.736812 4.654482 5.375923 16 H 4.823123 5.304671 3.416217 4.988376 5.893715 17 H 4.831446 4.727251 2.413635 5.546874 5.900294 18 S 5.106505 5.856578 4.192649 4.921369 6.134262 19 O 4.951434 5.545558 4.134264 4.995942 5.891119 11 12 13 14 15 11 O 0.000000 12 C 1.435882 0.000000 13 H 2.008506 1.109901 0.000000 14 H 2.029938 1.110406 1.810900 0.000000 15 C 2.650063 2.891104 3.934167 3.166695 0.000000 16 H 2.840378 2.988555 4.093188 2.858566 1.105095 17 H 3.636552 3.980902 5.000845 4.256703 1.103517 18 S 1.673647 2.741764 3.491968 3.319648 1.839463 19 O 2.615555 3.466511 3.971243 4.324853 2.656287 16 17 18 19 16 H 0.000000 17 H 1.768508 0.000000 18 S 2.431852 2.444221 0.000000 19 O 3.578575 2.957427 1.458176 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): 1.9449046 0.7994141 0.6675559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8682440727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000247 -0.000065 0.000051 Ang= 0.03 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) = -0.769541690461E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-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 -0.000167988 0.000081487 0.000232332 2 6 -0.000118389 0.000047454 0.000091889 3 6 -0.000051139 -0.000090041 -0.000107307 4 6 0.000024076 -0.000084248 -0.000169226 5 6 -0.000054746 -0.000088445 -0.000084973 6 6 -0.000097781 0.000052129 0.000127024 7 1 -0.000003332 0.000029362 0.000035836 8 1 -0.000011185 0.000010889 0.000013071 9 1 -0.000002255 -0.000014297 -0.000012022 10 1 -0.000005381 0.000009145 0.000020093 11 8 -0.000049255 0.000093881 0.000475049 12 6 0.000084264 -0.000021206 -0.000314962 13 1 0.000050189 -0.000121783 0.000031008 14 1 -0.000013176 -0.000034026 -0.000169766 15 6 -0.000036641 -0.000169749 -0.000143530 16 1 -0.000008714 -0.000035936 -0.000016726 17 1 -0.000005216 -0.000003647 -0.000031124 18 16 0.000193502 -0.000016896 0.000132613 19 8 0.000273167 0.000355926 -0.000109279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475049 RMS 0.000128151 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 = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110223951 at pt 142 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 10.88603 # 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 -2.791818 -1.083464 0.029246 2 6 0 -1.567543 -1.395643 0.622069 3 6 0 -0.531897 -0.448319 0.640904 4 6 0 -0.730830 0.816320 0.052951 5 6 0 -1.962948 1.117681 -0.544346 6 6 0 -2.991256 0.173563 -0.552948 7 1 0 -3.591852 -1.822423 0.014140 8 1 0 -1.412840 -2.378661 1.062752 9 1 0 -2.118846 2.090129 -1.010084 10 1 0 -3.945129 0.412186 -1.019615 11 8 0 1.687777 1.335025 -0.104886 12 6 0 0.357814 1.848021 0.065447 13 1 0 0.255241 2.582265 -0.760732 14 1 0 0.383161 2.388148 1.035526 15 6 0 0.794002 -0.772086 1.226226 16 1 0 0.974267 -0.213434 2.162739 17 1 0 0.901216 -1.841703 1.476002 18 16 0 2.072938 -0.290019 -0.003872 19 8 0 1.778281 -1.024076 -1.228956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395616 0.000000 3 C 2.425856 1.403687 0.000000 4 C 2.803108 2.432440 1.408750 0.000000 5 C 2.420965 2.798869 2.430037 1.402033 0.000000 6 C 1.399587 2.422815 2.803652 2.426886 1.396012 7 H 1.089193 2.156281 3.412377 3.892290 3.407263 8 H 2.155748 1.088328 2.163385 3.419465 3.887131 9 H 3.406581 3.888248 3.418755 2.163151 1.089437 10 H 2.160372 3.408268 3.892036 3.412542 2.156999 11 O 5.092529 4.310698 2.943378 2.478634 3.683498 12 C 4.302917 3.812897 2.529014 1.499903 2.508223 13 H 4.831791 4.588947 3.430541 2.180133 2.666870 14 H 4.810944 4.277063 3.006427 2.162654 3.100695 15 C 3.793128 2.516092 1.485071 2.494939 3.782448 16 H 4.414990 3.198762 2.153992 2.901543 4.210393 17 H 4.038134 2.650083 2.166269 3.428372 4.587286 18 S 4.929148 3.855815 2.688115 3.014686 4.308377 19 O 4.740507 3.841731 3.027342 3.365410 4.364930 6 7 8 9 10 6 C 0.000000 7 H 2.160154 0.000000 8 H 3.408186 2.481347 0.000000 9 H 2.154832 4.304282 4.976463 0.000000 10 H 1.088390 2.487354 4.305528 2.480100 0.000000 11 O 4.841808 6.152896 4.976813 3.984965 5.780830 12 C 3.795062 5.392092 4.689848 2.710946 4.664151 13 H 4.047810 5.899308 5.542416 2.437348 4.734910 14 H 4.337549 5.879869 5.093999 3.245517 5.182869 15 C 4.288110 4.669911 2.734586 4.655968 5.376399 16 H 4.821835 5.296674 3.405357 4.994052 5.892303 17 H 4.830039 4.724941 2.411214 5.546233 5.898744 18 S 5.114925 5.868427 4.201281 4.924289 6.143449 19 O 4.963851 5.569648 4.155729 4.993374 5.904583 11 12 13 14 15 11 O 0.000000 12 C 1.435611 0.000000 13 H 2.009454 1.110049 0.000000 14 H 2.027716 1.110601 1.811240 0.000000 15 C 2.647755 2.898728 3.935726 3.192527 0.000000 16 H 2.837066 3.004704 4.108481 2.896246 1.105280 17 H 3.634485 3.987356 4.999176 4.284161 1.103614 18 S 1.673116 2.741836 3.482367 3.332907 1.838806 19 O 2.614781 3.455741 3.942662 4.326374 2.657108 16 17 18 19 16 H 0.000000 17 H 1.768673 0.000000 18 S 2.430462 2.443498 0.000000 19 O 3.578712 2.958810 1.458251 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): 1.9504778 0.7968726 0.6657364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7843138218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000420 -0.000204 -0.000435 Rot= 1.000000 0.000256 -0.000065 0.000050 Ang= 0.03 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) = -0.770207279102E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-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=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-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 -0.000133733 0.000067341 0.000191417 2 6 -0.000094106 0.000041886 0.000073178 3 6 -0.000042643 -0.000076412 -0.000088656 4 6 0.000023454 -0.000062221 -0.000138332 5 6 -0.000048790 -0.000073976 -0.000063577 6 6 -0.000077875 0.000047385 0.000109073 7 1 -0.000000698 0.000025251 0.000029202 8 1 -0.000008566 0.000009420 0.000010280 9 1 -0.000002449 -0.000011894 -0.000009003 10 1 -0.000003313 0.000008021 0.000017506 11 8 -0.000093123 0.000096726 0.000414768 12 6 0.000097136 -0.000009521 -0.000279894 13 1 0.000052395 -0.000128327 0.000050206 14 1 -0.000005622 -0.000045986 -0.000177780 15 6 -0.000029748 -0.000144216 -0.000120474 16 1 -0.000007509 -0.000032168 -0.000016485 17 1 -0.000004268 -0.000000526 -0.000027396 18 16 0.000156423 -0.000019036 0.000108242 19 8 0.000223036 0.000308254 -0.000082274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414768 RMS 0.000111481 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 = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140675201 at pt 188 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.15175 # 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 -2.798864 -1.080214 0.038719 2 6 0 -1.572610 -1.394573 0.625987 3 6 0 -0.533009 -0.451134 0.636407 4 6 0 -0.730270 0.812181 0.045562 5 6 0 -1.964415 1.115259 -0.547383 6 6 0 -2.996371 0.175293 -0.547459 7 1 0 -3.601885 -1.816004 0.031032 8 1 0 -1.419364 -2.376472 1.069715 9 1 0 -2.119118 2.086563 -1.015969 10 1 0 -3.951654 0.415897 -1.010205 11 8 0 1.691594 1.335399 -0.089965 12 6 0 0.357274 1.845381 0.050399 13 1 0 0.261938 2.562570 -0.791680 14 1 0 0.369179 2.405003 1.009846 15 6 0 0.792522 -0.779537 1.220143 16 1 0 0.970926 -0.227475 2.161127 17 1 0 0.898270 -1.851020 1.462862 18 16 0 2.076167 -0.290027 -0.001073 19 8 0 1.786292 -1.013270 -1.233816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395495 0.000000 3 C 2.426329 1.403908 0.000000 4 C 2.803620 2.432322 1.408536 0.000000 5 C 2.420728 2.798136 2.429788 1.402338 0.000000 6 C 1.399611 2.422509 2.803945 2.427450 1.395876 7 H 1.089169 2.156278 3.412822 3.892780 3.407078 8 H 2.155519 1.088350 2.163403 3.419247 3.886422 9 H 3.406302 3.887543 3.418478 2.163284 1.089466 10 H 2.160443 3.408046 3.892327 3.413063 2.156950 11 O 5.100584 4.315132 2.944176 2.481441 3.691083 12 C 4.303539 3.814847 2.531795 1.500093 2.506125 13 H 4.829901 4.586319 3.428379 2.179292 2.666653 14 H 4.808983 4.284234 3.018429 2.162340 3.087727 15 C 3.792655 2.514983 1.485136 2.496418 3.783531 16 H 4.409433 3.191919 2.153281 2.906987 4.213691 17 H 4.036227 2.648387 2.165934 3.428341 4.586378 18 S 4.938817 3.863522 2.690750 3.015482 4.312724 19 O 4.758938 3.858301 3.031977 3.361869 4.366879 6 7 8 9 10 6 C 0.000000 7 H 2.160223 0.000000 8 H 3.407889 2.481206 0.000000 9 H 2.154536 4.304049 4.975783 0.000000 10 H 1.088388 2.487548 4.305332 2.479787 0.000000 11 O 4.850996 6.161729 4.980051 3.992901 5.791250 12 C 3.793886 5.392686 4.692493 2.706996 4.662099 13 H 4.046642 5.897279 5.539468 2.438507 4.733954 14 H 4.327093 5.877442 5.105387 3.224431 5.167857 15 C 4.288570 4.668947 2.732265 4.657507 5.376870 16 H 4.820593 5.288793 3.394534 4.999709 5.890932 17 H 4.828620 4.722580 2.408753 5.545610 5.897181 18 S 5.123057 5.879619 4.209344 4.927334 6.152342 19 O 4.975705 5.592556 4.176219 4.990857 5.917478 11 12 13 14 15 11 O 0.000000 12 C 1.435337 0.000000 13 H 2.010539 1.110201 0.000000 14 H 2.025443 1.110791 1.811581 0.000000 15 C 2.645311 2.906534 3.936830 3.219431 0.000000 16 H 2.833612 3.021337 4.123844 2.935556 1.105464 17 H 3.632341 3.993884 4.996765 4.312644 1.103708 18 S 1.672666 2.741754 3.471858 3.346484 1.838133 19 O 2.614117 3.444298 3.912259 4.327449 2.657842 16 17 18 19 16 H 0.000000 17 H 1.768828 0.000000 18 S 2.429111 2.442794 0.000000 19 O 3.578817 2.960148 1.458342 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): 1.9559784 0.7944801 0.6640064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7069805064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000266 -0.000064 0.000050 Ang= 0.03 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) = -0.770776687816E-01 A.U. after 15 cycles NFock= 14 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=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-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 -0.000106215 0.000055461 0.000157985 2 6 -0.000074687 0.000036854 0.000058281 3 6 -0.000035230 -0.000064915 -0.000073260 4 6 0.000023659 -0.000042571 -0.000113357 5 6 -0.000042637 -0.000061833 -0.000046749 6 6 -0.000061790 0.000042980 0.000093644 7 1 0.000001040 0.000021542 0.000023815 8 1 -0.000006529 0.000008087 0.000008078 9 1 -0.000002450 -0.000009831 -0.000006659 10 1 -0.000001648 0.000007012 0.000015298 11 8 -0.000132219 0.000101488 0.000362303 12 6 0.000109173 0.000001259 -0.000248739 13 1 0.000054592 -0.000135621 0.000070359 14 1 0.000001692 -0.000059066 -0.000186882 15 6 -0.000024157 -0.000122673 -0.000101036 16 1 -0.000006535 -0.000028820 -0.000016205 17 1 -0.000003465 0.000001969 -0.000024126 18 16 0.000126316 -0.000020334 0.000088060 19 8 0.000181089 0.000269011 -0.000060812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362303 RMS 0.000098918 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 = 0.000000118 at pt 19 Maximum DWI gradient std dev = 0.177807486 at pt 186 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.41747 # 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 -2.805500 -1.077076 0.047803 2 6 0 -1.577367 -1.393537 0.629690 3 6 0 -0.534023 -0.453851 0.632051 4 6 0 -0.729709 0.808166 0.038431 5 6 0 -1.965924 1.113017 -0.550006 6 6 0 -3.001297 0.177061 -0.541934 7 1 0 -3.611268 -1.809861 0.047087 8 1 0 -1.425444 -2.374386 1.076243 9 1 0 -2.119585 2.083284 -1.021141 10 1 0 -3.957967 0.419634 -1.000767 11 8 0 1.695046 1.335692 -0.074782 12 6 0 0.356965 1.842586 0.034697 13 1 0 0.269356 2.541371 -0.823738 14 1 0 0.355508 2.422619 0.982231 15 6 0 0.791126 -0.786939 1.214186 16 1 0 0.967724 -0.241517 2.159587 17 1 0 0.895388 -1.860241 1.449822 18 16 0 2.079267 -0.290086 0.001734 19 8 0 1.793819 -1.002376 -1.238525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395368 0.000000 3 C 2.426801 1.404131 0.000000 4 C 2.804127 2.432202 1.408319 0.000000 5 C 2.420490 2.797405 2.429541 1.402647 0.000000 6 C 1.399638 2.422201 2.804234 2.428009 1.395735 7 H 1.089144 2.156270 3.413265 3.893265 3.406889 8 H 2.155286 1.088372 2.163421 3.419025 3.885715 9 H 3.406023 3.886841 3.418202 2.163417 1.089495 10 H 2.160513 3.407819 3.892615 3.413581 2.156896 11 O 5.107973 4.318988 2.944626 2.484057 3.698394 12 C 4.304158 3.816824 2.534622 1.500300 2.503988 13 H 4.827782 4.583267 3.425797 2.178409 2.666758 14 H 4.807598 4.292242 3.031167 2.162156 3.074387 15 C 3.792143 2.513833 1.485210 2.497939 3.784644 16 H 4.403977 3.185157 2.152603 2.912459 4.216983 17 H 4.034300 2.646686 2.165618 3.428318 4.585486 18 S 4.947972 3.870776 2.693214 3.016264 4.317022 19 O 4.776396 3.874033 3.036245 3.358105 4.368594 6 7 8 9 10 6 C 0.000000 7 H 2.160294 0.000000 8 H 3.407594 2.481064 0.000000 9 H 2.154238 4.303813 4.975106 0.000000 10 H 1.088387 2.487739 4.305135 2.479474 0.000000 11 O 4.859660 6.169790 4.982669 4.000737 5.801134 12 C 3.792677 5.393272 4.695173 2.702967 4.660001 13 H 4.045559 5.894980 5.535967 2.440461 4.733219 14 H 4.316683 5.875687 5.117801 3.202301 5.152698 15 C 4.289024 4.667928 2.729871 4.659088 5.377333 16 H 4.819393 5.281053 3.383787 5.005318 5.889600 17 H 4.827199 4.720185 2.406276 5.545008 5.895614 18 S 5.130880 5.890157 4.216856 4.930468 6.160917 19 O 4.986928 5.614249 4.195738 4.988315 5.929728 11 12 13 14 15 11 O 0.000000 12 C 1.435057 0.000000 13 H 2.011762 1.110354 0.000000 14 H 2.023128 1.110974 1.811918 0.000000 15 C 2.642740 2.914462 3.937388 3.247280 0.000000 16 H 2.830016 3.038366 4.139131 2.976340 1.105647 17 H 3.630132 4.000425 4.993513 4.342005 1.103799 18 S 1.672314 2.741477 3.460394 3.360281 1.837447 19 O 2.613544 3.432120 3.879971 4.327942 2.658496 16 17 18 19 16 H 0.000000 17 H 1.768973 0.000000 18 S 2.427801 2.442113 0.000000 19 O 3.578897 2.961473 1.458451 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): 1.9614034 0.7922395 0.6623732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6367604005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 -0.000063 0.000049 Ang= 0.03 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) = -0.771268248888E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-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=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085053 0.000046021 0.000131944 2 6 -0.000060065 0.000032544 0.000047032 3 6 -0.000029020 -0.000055487 -0.000061080 4 6 0.000024537 -0.000025719 -0.000093984 5 6 -0.000036888 -0.000052014 -0.000034099 6 6 -0.000049326 0.000039272 0.000080881 7 1 0.000002039 0.000018382 0.000019629 8 1 -0.000005035 0.000006960 0.000006433 9 1 -0.000002311 -0.000008140 -0.000004910 10 1 -0.000000399 0.000006153 0.000013470 11 8 -0.000166163 0.000107261 0.000317414 12 6 0.000119706 0.000010769 -0.000222084 13 1 0.000056500 -0.000142841 0.000090618 14 1 0.000008670 -0.000072758 -0.000196114 15 6 -0.000019811 -0.000105462 -0.000085533 16 1 -0.000005772 -0.000026010 -0.000015940 17 1 -0.000002819 0.000003869 -0.000021449 18 16 0.000102972 -0.000020820 0.000072029 19 8 0.000148236 0.000238020 -0.000044256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317414 RMS 0.000090287 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 = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219579229 at pt 276 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.68319 # 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 -2.811754 -1.074041 0.056517 2 6 0 -1.581842 -1.392536 0.633201 3 6 0 -0.534951 -0.456479 0.627841 4 6 0 -0.729147 0.804271 0.031561 5 6 0 -1.967452 1.110952 -0.552245 6 6 0 -3.006029 0.178868 -0.536394 7 1 0 -3.620052 -1.803973 0.062347 8 1 0 -1.431129 -2.372396 1.082384 9 1 0 -2.120199 2.080288 -1.025652 10 1 0 -3.964053 0.423396 -0.991342 11 8 0 1.698098 1.335913 -0.059408 12 6 0 0.356905 1.839590 0.018418 13 1 0 0.277500 2.518674 -0.856659 14 1 0 0.342243 2.440790 0.952756 15 6 0 0.789809 -0.794286 1.208354 16 1 0 0.964651 -0.255548 2.158115 17 1 0 0.892576 -1.869358 1.436885 18 16 0 2.082245 -0.290182 0.004549 19 8 0 1.800893 -0.991385 -1.243091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395237 0.000000 3 C 2.427267 1.404354 0.000000 4 C 2.804626 2.432081 1.408103 0.000000 5 C 2.420254 2.796682 2.429301 1.402954 0.000000 6 C 1.399667 2.421894 2.804520 2.428557 1.395591 7 H 1.089119 2.156259 3.413703 3.893740 3.406699 8 H 2.155053 1.088396 2.163441 3.418803 3.885018 9 H 3.405749 3.886146 3.417929 2.163549 1.089522 10 H 2.160583 3.407591 3.892900 3.414090 2.156839 11 O 5.114693 4.322285 2.944740 2.486451 3.705368 12 C 4.304776 3.818813 2.537467 1.500523 2.501840 13 H 4.825452 4.579782 3.422771 2.177488 2.667238 14 H 4.806764 4.301001 3.044538 2.162099 3.060749 15 C 3.791602 2.512655 1.485294 2.499491 3.785780 16 H 4.398622 3.178479 2.151957 2.917945 4.220261 17 H 4.032370 2.644997 2.165320 3.428296 4.584609 18 S 4.956648 3.877618 2.695526 3.017032 4.321255 19 O 4.792945 3.888996 3.040177 3.354134 4.370070 6 7 8 9 10 6 C 0.000000 7 H 2.160365 0.000000 8 H 3.407301 2.480920 0.000000 9 H 2.153942 4.303578 4.974437 0.000000 10 H 1.088385 2.487925 4.304938 2.479166 0.000000 11 O 4.867759 6.177089 4.984707 4.008381 5.810434 12 C 3.791455 5.393854 4.697862 2.698900 4.657885 13 H 4.044605 5.892433 5.531896 2.443298 4.732769 14 H 4.306365 5.874574 5.131121 3.179258 5.137468 15 C 4.289471 4.666870 2.727428 4.660698 5.377789 16 H 4.818236 5.273458 3.373129 5.010869 5.888307 17 H 4.825783 4.717779 2.403814 5.544421 5.894052 18 S 5.138400 5.900093 4.223877 4.933658 6.169174 19 O 4.997540 5.634812 4.214378 4.985721 5.941345 11 12 13 14 15 11 O 0.000000 12 C 1.434764 0.000000 13 H 2.013115 1.110505 0.000000 14 H 2.020785 1.111145 1.812247 0.000000 15 C 2.640068 2.922440 3.937315 3.275876 0.000000 16 H 2.826324 3.055694 4.154197 3.018364 1.105828 17 H 3.627881 4.006905 4.989338 4.372027 1.103887 18 S 1.672078 2.740971 3.447965 3.374153 1.836752 19 O 2.613041 3.419199 3.845851 4.327727 2.659082 16 17 18 19 16 H 0.000000 17 H 1.769110 0.000000 18 S 2.426533 2.441453 0.000000 19 O 3.578961 2.962793 1.458578 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): 1.9667584 0.7901431 0.6608363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5736409316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000346 -0.000228 -0.000541 Rot= 1.000000 0.000283 -0.000062 0.000049 Ang= 0.03 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) = -0.771699681992E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-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=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-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 -0.000069715 0.000039121 0.000112596 2 6 -0.000049525 0.000029116 0.000038978 3 6 -0.000024122 -0.000048300 -0.000051923 4 6 0.000025649 -0.000011738 -0.000079918 5 6 -0.000031811 -0.000044259 -0.000024831 6 6 -0.000040308 0.000036301 0.000071047 7 1 0.000002495 0.000015844 0.000016532 8 1 -0.000004002 0.000006058 0.000005257 9 1 -0.000002101 -0.000006809 -0.000003644 10 1 0.000000458 0.000005474 0.000012039 11 8 -0.000194428 0.000113042 0.000279899 12 6 0.000128180 0.000018621 -0.000200645 13 1 0.000057857 -0.000149130 0.000109919 14 1 0.000015170 -0.000086349 -0.000204465 15 6 -0.000016588 -0.000092591 -0.000073948 16 1 -0.000005218 -0.000023827 -0.000015778 17 1 -0.000002336 0.000005283 -0.000019421 18 16 0.000085860 -0.000020620 0.000060146 19 8 0.000124485 0.000214762 -0.000031842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279899 RMS 0.000085002 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 = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.262071296 at pt 272 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 11.94891 # 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 -2.817677 -1.071083 0.064901 2 6 0 -1.586080 -1.391563 0.636549 3 6 0 -0.535810 -0.459037 0.623764 4 6 0 -0.728592 0.800485 0.024942 5 6 0 -1.968988 1.109063 -0.554133 6 6 0 -3.010582 0.180726 -0.530846 7 1 0 -3.628324 -1.798294 0.076899 8 1 0 -1.436490 -2.370493 1.088184 9 1 0 -2.120921 2.077565 -1.029564 10 1 0 -3.969923 0.427200 -0.981947 11 8 0 1.700714 1.336073 -0.043946 12 6 0 0.357097 1.836351 0.001662 13 1 0 0.286342 2.494544 -0.890146 14 1 0 0.329470 2.459260 0.921560 15 6 0 0.788563 -0.801589 1.202620 16 1 0 0.961684 -0.269593 2.156698 17 1 0 0.889835 -1.878384 1.424004 18 16 0 2.085123 -0.290299 0.007379 19 8 0 1.807617 -0.980304 -1.247511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395106 0.000000 3 C 2.427725 1.404576 0.000000 4 C 2.805109 2.431958 1.407888 0.000000 5 C 2.420023 2.795973 2.429069 1.403256 0.000000 6 C 1.399697 2.421592 2.804803 2.429090 1.395446 7 H 1.089095 2.156246 3.414134 3.894200 3.406512 8 H 2.154821 1.088419 2.163463 3.418582 3.884336 9 H 3.405482 3.885464 3.417663 2.163677 1.089548 10 H 2.160651 3.407364 3.893181 3.414585 2.156781 11 O 5.120753 4.325053 2.944537 2.488600 3.711945 12 C 4.305388 3.820792 2.540296 1.500761 2.499705 13 H 4.822939 4.575870 3.419283 2.176537 2.668140 14 H 4.806425 4.310383 3.058407 2.162165 3.046902 15 C 3.791043 2.511462 1.485389 2.501065 3.786932 16 H 4.393356 3.171873 2.151340 2.923437 4.223521 17 H 4.030453 2.643339 2.165039 3.428268 4.583747 18 S 4.964915 3.884117 2.697720 3.017799 4.325427 19 O 4.808743 3.903331 3.043853 3.350030 4.371380 6 7 8 9 10 6 C 0.000000 7 H 2.160435 0.000000 8 H 3.407013 2.480774 0.000000 9 H 2.153651 4.303348 4.973783 0.000000 10 H 1.088383 2.488106 4.304743 2.478867 0.000000 11 O 4.875265 6.183648 4.986221 4.015738 5.819109 12 C 3.790240 5.394431 4.700534 2.694845 4.655781 13 H 4.043829 5.889672 5.527252 2.447085 4.732666 14 H 4.296178 5.874040 5.145182 3.155471 5.122244 15 C 4.289913 4.665786 2.724962 4.662325 5.378238 16 H 4.817113 5.265991 3.362550 5.016361 5.887050 17 H 4.824379 4.715386 2.401403 5.543842 5.892501 18 S 5.145654 5.909514 4.230497 4.936886 6.177148 19 O 5.007658 5.654434 4.232296 4.983119 5.952442 11 12 13 14 15 11 O 0.000000 12 C 1.434456 0.000000 13 H 2.014587 1.110651 0.000000 14 H 2.018431 1.111302 1.812563 0.000000 15 C 2.637336 2.930391 3.936545 3.304981 0.000000 16 H 2.822616 3.073224 4.168908 3.061356 1.106008 17 H 3.625622 4.013244 4.984174 4.402456 1.103973 18 S 1.671972 2.740209 3.434605 3.387938 1.836051 19 O 2.612585 3.405581 3.810060 4.326707 2.659616 16 17 18 19 16 H 0.000000 17 H 1.769240 0.000000 18 S 2.425307 2.440810 0.000000 19 O 3.579015 2.964096 1.458721 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): 1.9720593 0.7881732 0.6593858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5170564780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000322 -0.000240 -0.000569 Rot= 1.000000 0.000290 -0.000062 0.000050 Ang= 0.03 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) = -0.772087442091E-01 A.U. after 15 cycles NFock= 14 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=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-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 -0.000059217 0.000034440 0.000099121 2 6 -0.000042479 0.000026514 0.000033415 3 6 -0.000020434 -0.000043117 -0.000045546 4 6 0.000026753 -0.000000695 -0.000070535 5 6 -0.000027794 -0.000038296 -0.000018100 6 6 -0.000034319 0.000034336 0.000064177 7 1 0.000002590 0.000013917 0.000014366 8 1 -0.000003337 0.000005365 0.000004447 9 1 -0.000001882 -0.000005788 -0.000002739 10 1 0.000000990 0.000004991 0.000011025 11 8 -0.000216776 0.000118002 0.000249476 12 6 0.000134315 0.000024501 -0.000184947 13 1 0.000058503 -0.000153858 0.000127290 14 1 0.000021051 -0.000099141 -0.000211160 15 6 -0.000014317 -0.000083782 -0.000065984 16 1 -0.000004864 -0.000022304 -0.000015802 17 1 -0.000002007 0.000006343 -0.000018037 18 16 0.000074189 -0.000019887 0.000052322 19 8 0.000109037 0.000198460 -0.000022788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249476 RMS 0.000082206 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 = 0.000000163 at pt 27 Maximum DWI gradient std dev = 0.300638468 at pt 359 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 12.21464 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001397 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556645 -1.162943 -0.211483 2 6 0 -1.470067 -1.393666 0.560486 3 6 0 -0.531289 -0.326035 0.904023 4 6 0 -0.805965 1.011825 0.374692 5 6 0 -1.980064 1.183221 -0.479157 6 6 0 -2.820326 0.158499 -0.748009 7 1 0 -3.260950 -1.957599 -0.457884 8 1 0 -1.256442 -2.385543 0.957909 9 1 0 -2.154114 2.181305 -0.882370 10 1 0 -3.703042 0.286531 -1.370844 11 8 0 1.741655 1.136390 -0.436767 12 6 0 0.070841 2.040128 0.556328 13 1 0 -0.006803 2.972534 0.010883 14 1 0 0.847660 2.051233 1.313034 15 6 0 0.625288 -0.610817 1.580002 16 1 0 1.205104 0.141052 2.102422 17 1 0 0.860320 -1.616514 1.904206 18 16 0 2.028614 -0.271029 -0.276212 19 8 0 1.777365 -1.375421 -1.139789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352708 0.000000 3 C 2.459031 1.462587 0.000000 4 C 2.852734 2.502386 1.464755 0.000000 5 C 2.430757 2.825120 2.507985 1.461828 0.000000 6 C 1.450379 2.438150 2.864206 2.458916 1.352174 7 H 1.090063 2.135968 3.459457 3.941777 3.392031 8 H 2.133719 1.089679 2.184107 3.476374 3.914698 9 H 3.434547 3.915377 3.480160 2.182978 1.090434 10 H 2.181586 3.396951 3.950984 3.459191 2.137244 11 O 4.879863 4.208427 3.017065 2.676631 3.722255 12 C 4.213416 3.763689 2.466207 1.363521 2.452087 13 H 4.863467 4.637554 3.457360 2.148348 2.708420 14 H 4.923857 4.219659 2.778524 2.166872 3.458528 15 C 3.693096 2.458207 1.369569 2.476737 3.774463 16 H 4.604922 3.448110 2.160877 2.790644 4.230362 17 H 4.044442 2.699249 2.145292 3.467576 4.646150 18 S 4.671649 3.768441 2.819412 3.178715 4.269137 19 O 4.437402 3.665662 3.257032 3.829645 4.593621 6 7 8 9 10 6 C 0.000000 7 H 2.180870 0.000000 8 H 3.439192 2.491116 0.000000 9 H 2.133924 4.305323 5.004852 0.000000 10 H 1.087889 2.462734 4.306846 2.495587 0.000000 11 O 4.675982 5.882115 4.830912 4.058008 5.589230 12 C 3.687908 5.302007 4.637834 2.653339 4.585988 13 H 4.051002 5.925827 5.582781 2.456601 4.773465 14 H 4.613508 6.007293 4.923245 3.721205 5.570123 15 C 4.228917 4.590169 2.660368 4.645890 5.314806 16 H 4.932478 5.559239 3.708476 4.935176 6.014535 17 H 4.871557 4.762423 2.442860 5.592427 5.930582 18 S 4.890737 5.554909 4.097050 4.886368 5.861824 19 O 4.862629 5.117474 3.824221 5.307833 5.731520 11 12 13 14 15 11 O 0.000000 12 C 2.143502 0.000000 13 H 2.574669 1.083015 0.000000 14 H 2.167480 1.084516 1.809558 0.000000 15 C 2.892467 2.895311 3.962585 2.684629 0.000000 16 H 2.779580 2.698786 3.722975 2.097544 1.083704 17 H 3.719594 3.976315 5.039438 3.715106 1.082485 18 S 1.445320 3.141249 3.840058 3.051763 2.351662 19 O 2.608583 4.177919 4.838595 4.315397 3.051092 16 17 18 19 16 H 0.000000 17 H 1.801999 0.000000 18 S 2.550663 2.815930 0.000000 19 O 3.624790 3.188260 1.424280 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): 1.6487233 0.8073690 0.6867514 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6962939843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= 0.012930 0.005899 0.008279 Rot= 0.999984 -0.005552 -0.000731 0.000335 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553562113282E-02 A.U. after 18 cycles NFock= 17 Conv=0.81D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.33D-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 -0.000049181 -0.000014215 -0.000110414 2 6 0.000060569 -0.000032520 0.000014274 3 6 -0.000350228 0.000119974 0.000081916 4 6 -0.000461799 -0.000009910 0.000171467 5 6 -0.000115669 0.000090573 0.000045939 6 6 -0.000065466 -0.000145286 -0.000078931 7 1 0.000004607 -0.000005022 -0.000012827 8 1 0.000002064 -0.000007963 -0.000010437 9 1 -0.000019983 -0.000000860 -0.000010396 10 1 0.000004184 -0.000016276 -0.000018471 11 8 0.001659128 -0.000084004 -0.000837477 12 6 -0.000878545 0.000841466 0.000972028 13 1 -0.000208754 0.000092184 0.000213683 14 1 -0.000146992 0.000059872 -0.000109393 15 6 -0.000619058 0.000088142 0.001214288 16 1 -0.000072096 -0.000053314 -0.000003880 17 1 -0.000089080 0.000012311 0.000135432 18 16 0.001140916 -0.000567916 -0.001535608 19 8 0.000205382 -0.000367236 -0.000121192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659128 RMS 0.000469376 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 = 0.000002789 at pt 18 Maximum DWI gradient std dev = 0.071667073 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.26569 # 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 -2.556299 -1.164183 -0.212149 2 6 0 -1.470723 -1.394433 0.559756 3 6 0 -0.532302 -0.325725 0.907201 4 6 0 -0.808581 1.015336 0.377297 5 6 0 -1.983102 1.183562 -0.479309 6 6 0 -2.820758 0.158243 -0.749168 7 1 0 -3.260282 -1.958664 -0.459825 8 1 0 -1.256182 -2.386367 0.956710 9 1 0 -2.157382 2.181445 -0.883038 10 1 0 -3.702769 0.284325 -1.373514 11 8 0 1.757731 1.132539 -0.444109 12 6 0 0.055028 2.048579 0.567930 13 1 0 -0.031687 2.986504 0.033827 14 1 0 0.847727 2.052756 1.307395 15 6 0 0.613968 -0.609613 1.593937 16 1 0 1.204543 0.143519 2.101609 17 1 0 0.850413 -1.614300 1.919528 18 16 0 2.033743 -0.272256 -0.283480 19 8 0 1.779306 -1.378806 -1.140982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351787 0.000000 3 C 2.460187 1.464066 0.000000 4 C 2.855217 2.505736 1.468187 0.000000 5 C 2.431427 2.826350 2.511011 1.463411 0.000000 6 C 1.451599 2.438582 2.866150 2.460160 1.351211 7 H 1.090016 2.135515 3.460798 3.944146 3.391925 8 H 2.133136 1.089740 2.184651 3.479605 3.915988 9 H 3.435470 3.916639 3.483065 2.183464 1.090477 10 H 2.182050 3.396733 3.952933 3.460641 2.136699 11 O 4.892810 4.220930 3.032627 2.697110 3.741347 12 C 4.213003 3.765942 2.469287 1.360056 2.449273 13 H 4.864398 4.641124 3.461828 2.146401 2.705906 14 H 4.923931 4.221052 2.778814 2.164412 3.458526 15 C 3.690540 2.455893 1.366066 2.478774 3.776057 16 H 4.605159 3.449588 2.159498 2.790338 4.231301 17 H 4.043802 2.699072 2.144093 3.470695 4.648791 18 S 4.676441 3.775130 2.829340 3.189565 4.277008 19 O 4.439173 3.668165 3.263060 3.838521 4.599919 6 7 8 9 10 6 C 0.000000 7 H 2.181329 0.000000 8 H 3.439907 2.491168 0.000000 9 H 2.133386 4.305346 5.006170 0.000000 10 H 1.087956 2.462037 4.306778 2.495567 0.000000 11 O 4.690936 5.893745 4.840316 4.076883 5.603599 12 C 3.684870 5.301468 4.641031 2.649098 4.582885 13 H 4.048587 5.926399 5.587382 2.450987 4.770662 14 H 4.612636 6.007519 4.924959 3.720918 5.569706 15 C 4.228131 4.587776 2.657136 4.648203 5.314049 16 H 4.932565 5.560106 3.710294 4.935970 6.014817 17 H 4.872509 4.762113 2.441485 5.595435 5.931305 18 S 4.895751 5.558936 4.102577 4.893428 5.865622 19 O 4.865863 5.118364 3.824875 5.314079 5.733517 11 12 13 14 15 11 O 0.000000 12 C 2.182327 0.000000 13 H 2.620616 1.082815 0.000000 14 H 2.177768 1.084064 1.807548 0.000000 15 C 2.914948 2.903634 3.972766 2.687928 0.000000 16 H 2.786550 2.702371 3.726466 2.098399 1.083382 17 H 3.735656 3.984487 5.049888 3.717797 1.082271 18 S 1.440636 3.166462 3.871201 3.056664 2.377870 19 O 2.606329 4.200057 4.869887 4.317175 3.070741 16 17 18 19 16 H 0.000000 17 H 1.802357 0.000000 18 S 2.559119 2.838061 0.000000 19 O 3.627978 3.207026 1.422850 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): 1.6395878 0.8037476 0.6844397 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3038445437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000391 0.000183 0.000271 Rot= 1.000000 -0.000031 0.000032 -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) = -0.585283200195E-02 A.U. after 15 cycles NFock= 14 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=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.24D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-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 -0.000010795 -0.000095283 -0.000141989 2 6 -0.000001098 -0.000062052 -0.000033728 3 6 -0.000347774 0.000140008 0.000271933 4 6 -0.000533670 0.000215937 0.000316312 5 6 -0.000306364 0.000087277 0.000048726 6 6 -0.000084041 -0.000131766 -0.000138780 7 1 0.000008869 -0.000010993 -0.000022813 8 1 0.000003565 -0.000008990 -0.000014368 9 1 -0.000035846 0.000000223 -0.000007946 10 1 0.000005720 -0.000024929 -0.000028931 11 8 0.002653574 -0.000390602 -0.001231322 12 6 -0.001667871 0.001155640 0.001451140 13 1 -0.000288938 0.000115404 0.000298968 14 1 -0.000112369 0.000059325 -0.000098191 15 6 -0.001197329 0.000186837 0.001785763 16 1 -0.000063540 -0.000022836 0.000004416 17 1 -0.000126272 0.000025252 0.000192040 18 16 0.001773573 -0.000644521 -0.002448930 19 8 0.000330607 -0.000593932 -0.000202300 ------------------------------------------------------------------- Cartesian Forces: Max 0.002653574 RMS 0.000734533 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 = 0.000001789 at pt 14 Maximum DWI gradient std dev = 0.039687982 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.53135 # 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 -2.555964 -1.165425 -0.213029 2 6 0 -1.471364 -1.395035 0.559096 3 6 0 -0.533733 -0.325131 0.910342 4 6 0 -0.811642 1.018668 0.380071 5 6 0 -1.986356 1.183929 -0.479142 6 6 0 -2.821299 0.157805 -0.750375 7 1 0 -3.259323 -1.959948 -0.462140 8 1 0 -1.255785 -2.387039 0.955455 9 1 0 -2.161025 2.181595 -0.883335 10 1 0 -3.702436 0.281998 -1.376437 11 8 0 1.773939 1.129150 -0.451234 12 6 0 0.039718 2.056711 0.579419 13 1 0 -0.056952 3.000178 0.057289 14 1 0 0.846605 2.055006 1.302857 15 6 0 0.602797 -0.607947 1.607762 16 1 0 1.202939 0.146201 2.101895 17 1 0 0.839756 -1.611534 1.935712 18 16 0 2.039071 -0.273692 -0.290919 19 8 0 1.781320 -1.382494 -1.142284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351020 0.000000 3 C 2.461194 1.465340 0.000000 4 C 2.857392 2.508635 1.471128 0.000000 5 C 2.432022 2.827404 2.513572 1.464757 0.000000 6 C 1.452611 2.438924 2.867781 2.461243 1.350418 7 H 1.089971 2.135145 3.461961 3.946215 3.391857 8 H 2.132642 1.089792 2.185146 3.482409 3.917093 9 H 3.436252 3.917719 3.485546 2.183902 1.090513 10 H 2.182418 3.396529 3.954572 3.461891 2.136246 11 O 4.906106 4.233707 3.048635 2.718180 3.760798 12 C 4.212801 3.768067 2.472150 1.357234 2.446891 13 H 4.865222 4.644381 3.465934 2.144791 2.703538 14 H 4.924080 4.222434 2.779290 2.162247 3.458318 15 C 3.688338 2.453845 1.363114 2.480673 3.777526 16 H 4.605278 3.450730 2.158235 2.790056 4.232049 17 H 4.043144 2.698744 2.143055 3.473484 4.651133 18 S 4.681410 3.781943 2.839893 3.201091 4.285341 19 O 4.441021 3.670805 3.269673 3.847934 4.606698 6 7 8 9 10 6 C 0.000000 7 H 2.181701 0.000000 8 H 3.440482 2.491213 0.000000 9 H 2.132925 4.305350 5.007297 0.000000 10 H 1.088016 2.461424 4.306690 2.495509 0.000000 11 O 4.706295 5.905622 4.849907 4.096132 5.618216 12 C 3.682338 5.301137 4.643990 2.645470 4.580249 13 H 4.046359 5.926874 5.591602 2.445807 4.767979 14 H 4.611795 6.007804 4.926713 3.720389 5.569196 15 C 4.227484 4.585670 2.654243 4.650357 5.313424 16 H 4.932552 5.560748 3.711732 4.936667 6.014976 17 H 4.873289 4.761673 2.440001 5.598173 5.931888 18 S 4.901070 5.562891 4.108012 4.901040 5.869586 19 O 4.869314 5.118997 3.825393 5.320890 5.735585 11 12 13 14 15 11 O 0.000000 12 C 2.220392 0.000000 13 H 2.666741 1.082634 0.000000 14 H 2.189519 1.083712 1.805881 0.000000 15 C 2.937439 2.911176 3.982186 2.691417 0.000000 16 H 2.794763 2.705746 3.730004 2.099755 1.083086 17 H 3.752541 3.991943 5.059689 3.720762 1.082076 18 S 1.436650 3.191501 3.902920 3.063484 2.404080 19 O 2.604988 4.222034 4.901636 4.320743 3.090566 16 17 18 19 16 H 0.000000 17 H 1.802540 0.000000 18 S 2.569238 2.861130 0.000000 19 O 3.632648 3.226928 1.421514 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): 1.6304604 0.8000240 0.6820491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9040296478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 0.000039 -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) = -0.627887247902E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-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 0.000008168 -0.000141160 -0.000187893 2 6 -0.000033762 -0.000057286 -0.000050817 3 6 -0.000400471 0.000183101 0.000373599 4 6 -0.000631945 0.000321362 0.000415817 5 6 -0.000443141 0.000090001 0.000093081 6 6 -0.000109803 -0.000149321 -0.000178117 7 1 0.000014647 -0.000016802 -0.000032502 8 1 0.000005941 -0.000007847 -0.000017112 9 1 -0.000049117 0.000000973 -0.000002198 10 1 0.000006993 -0.000031098 -0.000037607 11 8 0.003222668 -0.000469810 -0.001407601 12 6 -0.002031748 0.001286426 0.001705800 13 1 -0.000333074 0.000126404 0.000346773 14 1 -0.000110368 0.000065019 -0.000081755 15 6 -0.001493654 0.000303191 0.002087051 16 1 -0.000070878 -0.000003404 0.000018918 17 1 -0.000153202 0.000040106 0.000229957 18 16 0.002191068 -0.000767224 -0.003007829 19 8 0.000411677 -0.000772629 -0.000267567 ------------------------------------------------------------------- Cartesian Forces: Max 0.003222668 RMS 0.000887974 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 = 0.000001222 at pt 14 Maximum DWI gradient std dev = 0.022562579 at pt 25 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.79704 # 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 -2.555615 -1.166698 -0.214162 2 6 0 -1.472010 -1.395460 0.558507 3 6 0 -0.535606 -0.324228 0.913497 4 6 0 -0.815191 1.021865 0.383044 5 6 0 -1.989919 1.184329 -0.478604 6 6 0 -2.821975 0.157181 -0.751636 7 1 0 -3.258002 -1.961503 -0.464924 8 1 0 -1.255251 -2.387533 0.954173 9 1 0 -2.165196 2.181792 -0.883110 10 1 0 -3.702078 0.279527 -1.379606 11 8 0 1.790325 1.126179 -0.458064 12 6 0 0.024935 2.064442 0.590771 13 1 0 -0.082116 3.013310 0.080918 14 1 0 0.844269 2.057809 1.299578 15 6 0 0.591774 -0.605710 1.621411 16 1 0 1.200284 0.149304 2.103193 17 1 0 0.828525 -1.608085 1.952595 18 16 0 2.044611 -0.275336 -0.298548 19 8 0 1.783423 -1.386493 -1.143710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350390 0.000000 3 C 2.462074 1.466427 0.000000 4 C 2.859290 2.511107 1.473606 0.000000 5 C 2.432545 2.828276 2.515694 1.465884 0.000000 6 C 1.453438 2.439176 2.869130 2.462186 1.349777 7 H 1.089928 2.134850 3.462968 3.948019 3.391826 8 H 2.132227 1.089837 2.185582 3.484800 3.918008 9 H 3.436904 3.918610 3.487621 2.184283 1.090541 10 H 2.182706 3.396333 3.955931 3.462964 2.135875 11 O 4.919753 4.246753 3.065096 2.739901 3.780746 12 C 4.212769 3.769988 2.474693 1.354965 2.444953 13 H 4.865978 4.647273 3.469582 2.143486 2.701471 14 H 4.924233 4.223671 2.779787 2.160329 3.457964 15 C 3.686475 2.452076 1.360647 2.482359 3.778815 16 H 4.605299 3.451594 2.157063 2.789698 4.232534 17 H 4.042532 2.698361 2.142164 3.475907 4.653164 18 S 4.686548 3.788910 2.851134 3.213373 4.294238 19 O 4.442929 3.673617 3.276950 3.857973 4.614065 6 7 8 9 10 6 C 0.000000 7 H 2.182004 0.000000 8 H 3.440927 2.491255 0.000000 9 H 2.132532 4.305345 5.008227 0.000000 10 H 1.088070 2.460907 4.306588 2.495421 0.000000 11 O 4.722124 5.917722 4.859642 4.115960 5.633165 12 C 3.680299 5.300981 4.646614 2.642493 4.578093 13 H 4.044434 5.927306 5.595348 2.441311 4.765588 14 H 4.610988 6.008074 4.928321 3.719729 5.568625 15 C 4.226942 4.583857 2.651717 4.652277 5.312902 16 H 4.932411 5.561209 3.712875 4.937152 6.014982 17 H 4.873929 4.761198 2.438546 5.600604 5.932370 18 S 4.906732 5.566736 4.113365 4.909346 5.873755 19 O 4.873022 5.119312 3.825798 5.328430 5.737769 11 12 13 14 15 11 O 0.000000 12 C 2.257652 0.000000 13 H 2.712525 1.082478 0.000000 14 H 2.202784 1.083402 1.804523 0.000000 15 C 2.959760 2.917746 3.990557 2.694747 0.000000 16 H 2.804010 2.708620 3.733185 2.101174 1.082794 17 H 3.769952 3.998473 5.068504 3.723635 1.081892 18 S 1.433302 3.216294 3.934737 3.072197 2.430252 19 O 2.604550 4.243779 4.933377 4.326069 3.110553 16 17 18 19 16 H 0.000000 17 H 1.802582 0.000000 18 S 2.581001 2.884914 0.000000 19 O 3.638832 3.247774 1.420277 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): 1.6213998 0.7961916 0.6795755 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4981301986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 0.000045 -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) = -0.675998135245E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-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=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.72D-09 Max=2.96D-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 0.000025793 -0.000170656 -0.000232553 2 6 -0.000054533 -0.000038070 -0.000054720 3 6 -0.000451620 0.000226223 0.000434703 4 6 -0.000711470 0.000375627 0.000483085 5 6 -0.000546581 0.000091393 0.000148477 6 6 -0.000133542 -0.000166631 -0.000200904 7 1 0.000020887 -0.000021728 -0.000041119 8 1 0.000008172 -0.000005440 -0.000018126 9 1 -0.000060208 0.000002022 0.000005898 10 1 0.000007467 -0.000034837 -0.000042996 11 8 0.003500595 -0.000481448 -0.001437774 12 6 -0.002163564 0.001291132 0.001794921 13 1 -0.000345256 0.000122626 0.000362648 14 1 -0.000110122 0.000068489 -0.000058611 15 6 -0.001622891 0.000414789 0.002183690 16 1 -0.000078501 0.000013705 0.000033550 17 1 -0.000167103 0.000053544 0.000247737 18 16 0.002422652 -0.000856210 -0.003294091 19 8 0.000459823 -0.000884529 -0.000313814 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500595 RMS 0.000959436 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 = 0.000000838 at pt 33 Maximum DWI gradient std dev = 0.015862568 at pt 25 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.06274 # 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 -2.555216 -1.168021 -0.215563 2 6 0 -1.472664 -1.395715 0.557988 3 6 0 -0.537902 -0.323025 0.916714 4 6 0 -0.819227 1.024975 0.386229 5 6 0 -1.993833 1.184772 -0.477691 6 6 0 -2.822793 0.156395 -0.752946 7 1 0 -3.256278 -1.963337 -0.468219 8 1 0 -1.254587 -2.387843 0.952897 9 1 0 -2.169970 2.182071 -0.882287 10 1 0 -3.701739 0.276918 -1.382970 11 8 0 1.806910 1.123504 -0.464583 12 6 0 0.010623 2.071762 0.601955 13 1 0 -0.106813 3.025724 0.104338 14 1 0 0.840839 2.061003 1.297518 15 6 0 0.580906 -0.602893 1.634808 16 1 0 1.196691 0.152911 2.105347 17 1 0 0.816955 -1.603956 1.969878 18 16 0 2.050344 -0.277171 -0.306330 19 8 0 1.785618 -1.390740 -1.145263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349869 0.000000 3 C 2.462849 1.467354 0.000000 4 C 2.860951 2.513209 1.475690 0.000000 5 C 2.433002 2.828987 2.517450 1.466831 0.000000 6 C 1.454117 2.439353 2.870250 2.463011 1.349258 7 H 1.089886 2.134614 3.463847 3.949596 3.391821 8 H 2.131877 1.089875 2.185960 3.486829 3.918756 9 H 3.437448 3.919334 3.489349 2.184607 1.090562 10 H 2.182935 3.396145 3.957063 3.463889 2.135573 11 O 4.933685 4.260014 3.081975 2.762279 3.801260 12 C 4.212845 3.771667 2.476885 1.353127 2.443406 13 H 4.866674 4.649782 3.472738 2.142427 2.699761 14 H 4.924348 4.224702 2.780203 2.158616 3.457531 15 C 3.684902 2.450563 1.358571 2.483803 3.779905 16 H 4.605246 3.452248 2.155962 2.789227 4.232761 17 H 4.041995 2.697990 2.141395 3.477975 4.654904 18 S 4.691805 3.796020 2.863032 3.226400 4.303721 19 O 4.444861 3.676614 3.284891 3.868638 4.622031 6 7 8 9 10 6 C 0.000000 7 H 2.182257 0.000000 8 H 3.441267 2.491293 0.000000 9 H 2.132198 4.305337 5.008986 0.000000 10 H 1.088119 2.460477 4.306481 2.495317 0.000000 11 O 4.738418 5.929964 4.869453 4.136499 5.648483 12 C 3.678673 5.300938 4.648871 2.640100 4.576355 13 H 4.042837 5.927705 5.598584 2.437580 4.763561 14 H 4.610220 6.008287 4.929687 3.719029 5.568033 15 C 4.226470 4.582305 2.649545 4.653934 5.312448 16 H 4.932149 5.561536 3.713804 4.937393 6.014844 17 H 4.874460 4.760746 2.437215 5.602728 5.932779 18 S 4.912729 5.570422 4.118635 4.918399 5.878148 19 O 4.876986 5.119274 3.826139 5.336741 5.740094 11 12 13 14 15 11 O 0.000000 12 C 2.294198 0.000000 13 H 2.757616 1.082338 0.000000 14 H 2.217476 1.083135 1.803443 0.000000 15 C 2.981773 2.923318 3.997768 2.697716 0.000000 16 H 2.814064 2.710891 3.735801 2.102388 1.082514 17 H 3.787565 4.004034 5.076171 3.726200 1.081720 18 S 1.430452 3.240822 3.966243 3.082578 2.456289 19 O 2.604842 4.265243 4.964670 4.332934 3.130628 16 17 18 19 16 H 0.000000 17 H 1.802535 0.000000 18 S 2.594201 2.909077 0.000000 19 O 3.646390 3.269231 1.419128 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): 1.6124736 0.7922611 0.6770259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0886654600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 0.000050 -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) = -0.726002531837E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-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 0.000043985 -0.000188779 -0.000272649 2 6 -0.000066707 -0.000013959 -0.000050717 3 6 -0.000495687 0.000264211 0.000469389 4 6 -0.000771874 0.000397540 0.000525358 5 6 -0.000623535 0.000092925 0.000204359 6 6 -0.000154235 -0.000179805 -0.000210453 7 1 0.000027080 -0.000025594 -0.000048501 8 1 0.000009989 -0.000002601 -0.000017832 9 1 -0.000069441 0.000003338 0.000014962 10 1 0.000007084 -0.000036718 -0.000045417 11 8 0.003583288 -0.000465221 -0.001380433 12 6 -0.002151296 0.001223384 0.001776305 13 1 -0.000335470 0.000111328 0.000355070 14 1 -0.000110612 0.000069248 -0.000034770 15 6 -0.001640087 0.000510243 0.002146639 16 1 -0.000084667 0.000028059 0.000045477 17 1 -0.000170080 0.000064442 0.000249701 18 16 0.002518561 -0.000914189 -0.003380597 19 8 0.000483703 -0.000937852 -0.000345891 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583288 RMS 0.000975602 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= -0.0002765805 Current lowest Hessian eigenvalue = 0.0000117311 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000563 at pt 67 Maximum DWI gradient std dev = 0.012437824 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.32845 # 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 -2.554733 -1.169405 -0.217243 2 6 0 -1.473329 -1.395811 0.557538 3 6 0 -0.540608 -0.321528 0.920036 4 6 0 -0.823754 1.028039 0.389637 5 6 0 -1.998142 1.185270 -0.476400 6 6 0 -2.823761 0.155468 -0.754291 7 1 0 -3.254109 -1.965458 -0.472072 8 1 0 -1.253803 -2.387971 0.951652 9 1 0 -2.175419 2.182462 -0.880799 10 1 0 -3.701461 0.274177 -1.386469 11 8 0 1.823719 1.121023 -0.470787 12 6 0 -0.003264 2.078677 0.612932 13 1 0 -0.130760 3.037322 0.127214 14 1 0 0.836414 2.064470 1.296619 15 6 0 0.570206 -0.599501 1.647887 16 1 0 1.192261 0.157078 2.108217 17 1 0 0.805266 -1.599165 1.987277 18 16 0 2.056254 -0.279188 -0.314221 19 8 0 1.787905 -1.395173 -1.146958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349437 0.000000 3 C 2.463534 1.468147 0.000000 4 C 2.862404 2.514992 1.477440 0.000000 5 C 2.433403 2.829564 2.518904 1.467627 0.000000 6 C 1.454678 2.439473 2.871182 2.463733 1.348837 7 H 1.089846 2.134425 3.464615 3.950973 3.391837 8 H 2.131581 1.089908 2.186283 3.488543 3.919365 9 H 3.437907 3.919921 3.490785 2.184879 1.090577 10 H 2.183118 3.395967 3.958007 3.464688 2.135325 11 O 4.947847 4.273456 3.099255 2.785335 3.822405 12 C 4.212983 3.773092 2.478717 1.351630 2.442204 13 H 4.867324 4.651917 3.475401 2.141570 2.698437 14 H 4.924389 4.225481 2.780466 2.157073 3.457064 15 C 3.683577 2.449286 1.356813 2.484996 3.780795 16 H 4.605137 3.452744 2.154918 2.788621 4.232741 17 H 4.041558 2.697684 2.140732 3.479707 4.656380 18 S 4.697137 3.803258 2.875566 3.240171 4.313823 19 O 4.446780 3.679804 3.293501 3.879929 4.630603 6 7 8 9 10 6 C 0.000000 7 H 2.182470 0.000000 8 H 3.441525 2.491332 0.000000 9 H 2.131914 4.305330 5.009602 0.000000 10 H 1.088163 2.460124 4.306376 2.495208 0.000000 11 O 4.755180 5.942281 4.879294 4.157868 5.664207 12 C 3.677395 5.300967 4.650756 2.638230 4.574985 13 H 4.041582 5.928090 5.601315 2.434647 4.761944 14 H 4.609490 6.008407 4.930744 3.718361 5.567443 15 C 4.226044 4.580988 2.647712 4.655322 5.312040 16 H 4.931773 5.561767 3.714586 4.937375 6.014571 17 H 4.874912 4.760366 2.436082 5.604556 5.933141 18 S 4.919058 5.573902 4.123819 4.928264 5.882790 19 O 4.881203 5.118848 3.826460 5.345863 5.742581 11 12 13 14 15 11 O 0.000000 12 C 2.330110 0.000000 13 H 2.801749 1.082209 0.000000 14 H 2.233515 1.082908 1.802602 0.000000 15 C 3.003377 2.927907 4.003783 2.700184 0.000000 16 H 2.824746 2.712509 3.737721 2.103203 1.082251 17 H 3.805095 4.008625 5.082616 3.728298 1.081558 18 S 1.427997 3.265081 3.997141 3.094438 2.482098 19 O 2.605711 4.286389 4.995178 4.341144 3.150721 16 17 18 19 16 H 0.000000 17 H 1.802438 0.000000 18 S 2.608643 2.933293 0.000000 19 O 3.655193 3.290991 1.418056 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): 1.6037317 0.7882415 0.6744040 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6774457189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 0.000054 -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) = -0.775551573014E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-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=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-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 0.000062984 -0.000198851 -0.000305806 2 6 -0.000072896 0.000009547 -0.000042737 3 6 -0.000529029 0.000293922 0.000486639 4 6 -0.000812867 0.000400332 0.000548214 5 6 -0.000679123 0.000094675 0.000254535 6 6 -0.000171236 -0.000187003 -0.000209409 7 1 0.000032878 -0.000028321 -0.000054520 8 1 0.000011338 0.000000185 -0.000016686 9 1 -0.000076925 0.000004749 0.000023962 10 1 0.000005964 -0.000037189 -0.000045355 11 8 0.003537509 -0.000442500 -0.001275375 12 6 -0.002055710 0.001119059 0.001688905 13 1 -0.000312177 0.000097232 0.000331654 14 1 -0.000109999 0.000067589 -0.000013080 15 6 -0.001585903 0.000583256 0.002026497 16 1 -0.000088396 0.000039662 0.000053872 17 1 -0.000164660 0.000072156 0.000240019 18 16 0.002518817 -0.000945441 -0.003323105 19 8 0.000489429 -0.000943059 -0.000368224 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537509 RMS 0.000955483 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 = 0.000000367 at pt 33 Maximum DWI gradient std dev = 0.010544507 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.59417 # 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 -2.554137 -1.170861 -0.219210 2 6 0 -1.474004 -1.395758 0.557156 3 6 0 -0.543714 -0.319750 0.923495 4 6 0 -0.828774 1.031093 0.393275 5 6 0 -2.002879 1.185833 -0.474726 6 6 0 -2.824889 0.154419 -0.755655 7 1 0 -3.251457 -1.967866 -0.476518 8 1 0 -1.252901 -2.387924 0.950454 9 1 0 -2.181607 2.182991 -0.878597 10 1 0 -3.701287 0.271309 -1.390042 11 8 0 1.840766 1.118648 -0.476680 12 6 0 -0.016772 2.085212 0.623653 13 1 0 -0.153769 3.048069 0.149260 14 1 0 0.831091 2.068126 1.296788 15 6 0 0.559692 -0.595558 1.660591 16 1 0 1.187090 0.161828 2.111681 17 1 0 0.793661 -1.593760 2.004525 18 16 0 2.062334 -0.281385 -0.322167 19 8 0 1.790281 -1.399726 -1.148814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349077 0.000000 3 C 2.464136 1.468823 0.000000 4 C 2.863671 2.516502 1.478907 0.000000 5 C 2.433758 2.830036 2.520112 1.468296 0.000000 6 C 1.455145 2.439551 2.871957 2.464360 1.348494 7 H 1.089808 2.134275 3.465285 3.952175 3.391868 8 H 2.131331 1.089937 2.186554 3.489987 3.919865 9 H 3.438298 3.920400 3.491982 2.185105 1.090587 10 H 2.183267 3.395804 3.958797 3.465375 2.135123 11 O 4.962189 4.287046 3.116926 2.809081 3.844233 12 C 4.213152 3.774268 2.480204 1.350403 2.441299 13 H 4.867946 4.653708 3.477599 2.140880 2.697496 14 H 4.924332 4.225993 2.780537 2.155673 3.456600 15 C 3.682465 2.448226 1.355317 2.485944 3.781494 16 H 4.604985 3.453121 2.153923 2.787875 4.232492 17 H 4.041236 2.697478 2.140163 3.481131 4.657623 18 S 4.702507 3.810607 2.888707 3.254683 4.324577 19 O 4.448653 3.683193 3.302778 3.891833 4.639782 6 7 8 9 10 6 C 0.000000 7 H 2.182652 0.000000 8 H 3.441724 2.491370 0.000000 9 H 2.131674 4.305330 5.010109 0.000000 10 H 1.088202 2.459833 4.306279 2.495102 0.000000 11 O 4.772411 5.954605 4.889125 4.180173 5.680367 12 C 3.676408 5.301038 4.652286 2.636821 4.573933 13 H 4.040664 5.928480 5.603572 2.432483 4.760749 14 H 4.608794 6.008415 4.931466 3.717773 5.566872 15 C 4.225647 4.579882 2.646198 4.656450 5.311663 16 H 4.931292 5.561930 3.715271 4.937102 6.014173 17 H 4.875308 4.760096 2.435196 5.606109 5.933475 18 S 4.925727 5.577134 4.128905 4.939008 5.887713 19 O 4.885666 5.117997 3.826803 5.355817 5.745248 11 12 13 14 15 11 O 0.000000 12 C 2.365466 0.000000 13 H 2.844756 1.082086 0.000000 14 H 2.250810 1.082716 1.801959 0.000000 15 C 3.024497 2.931566 4.008636 2.702077 0.000000 16 H 2.835915 2.713470 3.738902 2.103511 1.082009 17 H 3.822299 4.012286 5.087849 3.729839 1.081406 18 S 1.425854 3.289079 4.027235 3.107600 2.507582 19 O 2.607014 4.307189 5.024659 4.350519 3.170772 16 17 18 19 16 H 0.000000 17 H 1.802320 0.000000 18 S 2.624139 2.957255 0.000000 19 O 3.665122 3.312771 1.417054 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): 1.5952119 0.7841417 0.6717115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2658214850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 0.000056 -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) = -0.823179438055E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.88D-08 Max=6.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-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 0.000081791 -0.000202924 -0.000330636 2 6 -0.000074744 0.000029821 -0.000033587 3 6 -0.000550391 0.000314395 0.000491168 4 6 -0.000835550 0.000391906 0.000555688 5 6 -0.000716916 0.000096259 0.000296180 6 6 -0.000184503 -0.000188185 -0.000199995 7 1 0.000038020 -0.000029907 -0.000059054 8 1 0.000012285 0.000002659 -0.000015125 9 1 -0.000082701 0.000006028 0.000032175 10 1 0.000004320 -0.000036610 -0.000043392 11 8 0.003409729 -0.000421813 -0.001148900 12 6 -0.001916007 0.001001847 0.001560084 13 1 -0.000282095 0.000083235 0.000299019 14 1 -0.000107804 0.000064343 0.000004780 15 6 -0.001488680 0.000631662 0.001859460 16 1 -0.000089577 0.000048454 0.000058883 17 1 -0.000153481 0.000076536 0.000222599 18 16 0.002454770 -0.000956056 -0.003164979 19 8 0.000481534 -0.000911650 -0.000384369 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409729 RMS 0.000912524 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 = 0.000000228 at pt 33 Maximum DWI gradient std dev = 0.009165198 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.85988 # 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 -2.553405 -1.172392 -0.221465 2 6 0 -1.474686 -1.395571 0.556837 3 6 0 -0.547204 -0.317700 0.927109 4 6 0 -0.834283 1.034163 0.397142 5 6 0 -2.008074 1.186471 -0.472664 6 6 0 -2.826188 0.153263 -0.757016 7 1 0 -3.248297 -1.970559 -0.481578 8 1 0 -1.251881 -2.387711 0.949308 9 1 0 -2.188587 2.183674 -0.875644 10 1 0 -3.701260 0.268323 -1.393626 11 8 0 1.858063 1.116307 -0.482273 12 6 0 -0.029947 2.091407 0.634067 13 1 0 -0.175746 3.057985 0.170249 14 1 0 0.824967 2.071929 1.297899 15 6 0 0.549385 -0.591103 1.672870 16 1 0 1.181265 0.167154 2.115635 17 1 0 0.782312 -1.587803 2.021387 18 16 0 2.068576 -0.283767 -0.330105 19 8 0 1.792739 -1.404332 -1.150858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348776 0.000000 3 C 2.464663 1.469398 0.000000 4 C 2.864775 2.517781 1.480139 0.000000 5 C 2.434075 2.830427 2.521118 1.468859 0.000000 6 C 1.455536 2.439601 2.872603 2.464904 1.348216 7 H 1.089772 2.134153 3.465868 3.953222 3.391913 8 H 2.131120 1.089962 2.186781 3.491203 3.920282 9 H 3.438637 3.920797 3.492983 2.185292 1.090592 10 H 2.183390 3.395656 3.959457 3.465965 2.134958 11 O 4.976667 4.300755 3.134971 2.833522 3.866786 12 C 4.213331 3.775215 2.481375 1.349391 2.440645 13 H 4.868551 4.655196 3.479377 2.140329 2.696911 14 H 4.924173 4.226243 2.780407 2.154398 3.456161 15 C 3.681536 2.447358 1.354037 2.486666 3.782021 16 H 4.604800 3.453410 2.152971 2.786998 4.232043 17 H 4.041035 2.697388 2.139678 3.482277 4.658664 18 S 4.707883 3.818047 2.902420 3.269926 4.336013 19 O 4.450453 3.686782 3.312710 3.904331 4.649558 6 7 8 9 10 6 C 0.000000 7 H 2.182810 0.000000 8 H 3.441879 2.491410 0.000000 9 H 2.131473 4.305337 5.010532 0.000000 10 H 1.088238 2.459593 4.306194 2.495006 0.000000 11 O 4.790109 5.966879 4.898910 4.203497 5.696991 12 C 3.675660 5.301132 4.653493 2.635805 4.573151 13 H 4.040059 5.928887 5.605409 2.431016 4.759955 14 H 4.608132 6.008304 4.931856 3.717295 5.566330 15 C 4.225271 4.578966 2.644977 4.657339 5.311308 16 H 4.930720 5.562046 3.715893 4.936599 6.013668 17 H 4.875665 4.759952 2.434574 5.607412 5.933796 18 S 4.932744 5.580085 4.133874 4.950689 5.892952 19 O 4.890368 5.116697 3.827197 5.366608 5.748107 11 12 13 14 15 11 O 0.000000 12 C 2.400337 0.000000 13 H 2.886568 1.081969 0.000000 14 H 2.269254 1.082557 1.801479 0.000000 15 C 3.045083 2.934382 4.012422 2.703385 0.000000 16 H 2.847468 2.713822 3.739373 2.103285 1.081789 17 H 3.838980 4.015098 5.091948 3.730803 1.081263 18 S 1.423966 3.312836 4.056432 3.121901 2.532649 19 O 2.608619 4.327624 5.052972 4.360893 3.190723 16 17 18 19 16 H 0.000000 17 H 1.802199 0.000000 18 S 2.640510 2.980687 0.000000 19 O 3.676064 3.334330 1.416117 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): 1.5869428 0.7799708 0.6689492 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8547957112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 0.000058 -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) = -0.868034213028E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-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=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-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 0.000098966 -0.000202209 -0.000346445 2 6 -0.000073171 0.000045944 -0.000025328 3 6 -0.000559613 0.000325977 0.000485241 4 6 -0.000841654 0.000376983 0.000550755 5 6 -0.000739613 0.000097126 0.000328359 6 6 -0.000194375 -0.000184217 -0.000184146 7 1 0.000042299 -0.000030404 -0.000061992 8 1 0.000012954 0.000004710 -0.000013507 9 1 -0.000086821 0.000006979 0.000039173 10 1 0.000002344 -0.000035283 -0.000040072 11 8 0.003232461 -0.000405807 -0.001017462 12 6 -0.001757518 0.000886446 0.001409335 13 1 -0.000250068 0.000070787 0.000262354 14 1 -0.000104075 0.000060367 0.000018131 15 6 -0.001368242 0.000656273 0.001670857 16 1 -0.000088500 0.000054519 0.000061064 17 1 -0.000138906 0.000077802 0.000200763 18 16 0.002349884 -0.000951580 -0.002940542 19 8 0.000463648 -0.000854412 -0.000396538 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232461 RMS 0.000856229 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 = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008095893 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.12559 # 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 -2.552523 -1.173998 -0.224001 2 6 0 -1.475364 -1.395259 0.556570 3 6 0 -0.551056 -0.315392 0.930879 4 6 0 -0.840269 1.037272 0.401228 5 6 0 -2.013749 1.187190 -0.470214 6 6 0 -2.827671 0.152017 -0.758346 7 1 0 -3.244615 -1.973524 -0.487249 8 1 0 -1.250734 -2.387343 0.948201 9 1 0 -2.196399 2.184519 -0.871923 10 1 0 -3.701420 0.265229 -1.397156 11 8 0 1.875612 1.113936 -0.487580 12 6 0 -0.042834 2.097315 0.644117 13 1 0 -0.196683 3.067131 0.190022 14 1 0 0.818139 2.075871 1.299795 15 6 0 0.539306 -0.586188 1.684683 16 1 0 1.174873 0.173026 2.119991 17 1 0 0.771358 -1.581375 2.037663 18 16 0 2.074976 -0.286341 -0.337968 19 8 0 1.795266 -1.408927 -1.153118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348524 0.000000 3 C 2.465121 1.469886 0.000000 4 C 2.865736 2.518866 1.481174 0.000000 5 C 2.434360 2.830758 2.521961 1.469334 0.000000 6 C 1.455867 2.439632 2.873139 2.465372 1.347988 7 H 1.089740 2.134056 3.466374 3.954133 3.391967 8 H 2.130943 1.089984 2.186968 3.492227 3.920636 9 H 3.438934 3.921134 3.493824 2.185447 1.090594 10 H 2.183491 3.395525 3.960008 3.466471 2.134823 11 O 4.991242 4.314551 3.153367 2.858648 3.890090 12 C 4.213509 3.775961 2.482273 1.348550 2.440198 13 H 4.869145 4.656427 3.480792 2.139892 2.696631 14 H 4.923918 4.226262 2.780096 2.153236 3.455760 15 C 3.680761 2.446658 1.352938 2.487189 3.782400 16 H 4.604591 3.453630 2.152062 2.786013 4.231431 17 H 4.040948 2.697413 2.139266 3.483184 4.659530 18 S 4.713244 3.825547 2.916652 3.285882 4.348156 19 O 4.452159 3.690561 3.323265 3.917388 4.659912 6 7 8 9 10 6 C 0.000000 7 H 2.182948 0.000000 8 H 3.442004 2.491450 0.000000 9 H 2.131307 4.305352 5.010894 0.000000 10 H 1.088270 2.459394 4.306124 2.494921 0.000000 11 O 4.808272 5.979058 4.908611 4.227901 5.714099 12 C 3.675106 5.301238 4.654422 2.635114 4.572591 13 H 4.039727 5.929316 5.606884 2.430143 4.759514 14 H 4.607504 6.008086 4.931950 3.716935 5.565823 15 C 4.224912 4.578215 2.644014 4.658019 5.310970 16 H 4.930074 5.562126 3.716470 4.935902 6.013074 17 H 4.875995 4.759937 2.434208 5.608496 5.934111 18 S 4.940124 5.582734 4.138694 4.963356 5.898547 19 O 4.895298 5.114934 3.827657 5.378226 5.751166 11 12 13 14 15 11 O 0.000000 12 C 2.434791 0.000000 13 H 2.927204 1.081858 0.000000 14 H 2.288729 1.082427 1.801126 0.000000 15 C 3.065104 2.936469 4.015275 2.704154 0.000000 16 H 2.859330 2.713651 3.739224 2.102570 1.081593 17 H 3.854987 4.017167 5.095045 3.731231 1.081128 18 S 1.422289 3.336379 4.084726 3.137189 2.557207 19 O 2.610409 4.347689 5.080057 4.372114 3.210522 16 17 18 19 16 H 0.000000 17 H 1.802089 0.000000 18 S 2.657586 3.003357 0.000000 19 O 3.687913 3.355475 1.415241 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): 1.5789470 0.7757383 0.6661170 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4451394876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -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) = -0.909685160428E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.78D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-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 0.000113157 -0.000197586 -0.000353084 2 6 -0.000068686 0.000057924 -0.000019472 3 6 -0.000557184 0.000329638 0.000470136 4 6 -0.000833284 0.000358465 0.000535680 5 6 -0.000749509 0.000096780 0.000351095 6 6 -0.000201473 -0.000176243 -0.000163506 7 1 0.000045565 -0.000029910 -0.000063274 8 1 0.000013479 0.000006322 -0.000012119 9 1 -0.000089366 0.000007467 0.000044735 10 1 0.000000187 -0.000033448 -0.000035857 11 8 0.003028487 -0.000394323 -0.000890569 12 6 -0.001596198 0.000780971 0.001250627 13 1 -0.000219212 0.000060372 0.000225433 14 1 -0.000099161 0.000056322 0.000027003 15 6 -0.001238282 0.000660034 0.001477837 16 1 -0.000085634 0.000058065 0.000061072 17 1 -0.000122860 0.000076470 0.000177117 18 16 0.002221191 -0.000936350 -0.002677006 19 8 0.000438784 -0.000780971 -0.000405849 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028487 RMS 0.000793279 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 = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007244284 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.39131 # 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 -2.551487 -1.175675 -0.226797 2 6 0 -1.476024 -1.394834 0.556335 3 6 0 -0.555236 -0.312843 0.934788 4 6 0 -0.846712 1.040438 0.405515 5 6 0 -2.019917 1.187992 -0.467379 6 6 0 -2.829355 0.150697 -0.759614 7 1 0 -3.240420 -1.976742 -0.493498 8 1 0 -1.249439 -2.386833 0.947108 9 1 0 -2.205069 2.185524 -0.867430 10 1 0 -3.701812 0.262040 -1.400565 11 8 0 1.893414 1.111482 -0.492613 12 6 0 -0.055481 2.102995 0.653753 13 1 0 -0.216645 3.075594 0.208483 14 1 0 0.810700 2.079971 1.302305 15 6 0 0.529477 -0.580872 1.695996 16 1 0 1.167995 0.179390 2.124675 17 1 0 0.760897 -1.574561 2.053198 18 16 0 2.081529 -0.289115 -0.345688 19 8 0 1.797850 -1.413451 -1.155624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348312 0.000000 3 C 2.465518 1.470301 0.000000 4 C 2.866572 2.519788 1.482045 0.000000 5 C 2.434619 2.831043 2.522672 1.469737 0.000000 6 C 1.456148 2.439650 2.873584 2.465773 1.347803 7 H 1.089710 2.133977 3.466811 3.954926 3.392028 8 H 2.130795 1.090003 2.187122 3.493093 3.920942 9 H 3.439197 3.921426 3.494536 2.185577 1.090593 10 H 2.183576 3.395412 3.960468 3.466904 2.134712 11 O 5.005885 4.328398 3.172075 2.884435 3.914160 12 C 4.213679 3.776539 2.482944 1.347848 2.439913 13 H 4.869728 4.657443 3.481906 2.139549 2.696595 14 H 4.923585 4.226092 2.779642 2.152179 3.455402 15 C 3.680117 2.446098 1.351991 2.487546 3.782656 16 H 4.604364 3.453797 2.151197 2.784952 4.230698 17 H 4.040962 2.697539 2.138920 3.483889 4.660251 18 S 4.718576 3.833073 2.931332 3.302515 4.361022 19 O 4.453761 3.694510 3.334392 3.930958 4.670817 6 7 8 9 10 6 C 0.000000 7 H 2.183069 0.000000 8 H 3.442106 2.491491 0.000000 9 H 2.131169 4.305374 5.011211 0.000000 10 H 1.088300 2.459227 4.306069 2.494848 0.000000 11 O 4.826897 5.991108 4.918183 4.253424 5.731708 12 C 3.674704 5.301347 4.655121 2.634679 4.572206 13 H 4.039615 5.929764 5.608061 2.429742 4.759361 14 H 4.606909 6.007779 4.931803 3.716685 5.565352 15 C 4.224567 4.577604 2.643268 4.658524 5.310649 16 H 4.929376 5.562181 3.717008 4.935061 6.012418 17 H 4.876304 4.760037 2.434065 5.609391 5.934421 18 S 4.947883 5.585076 4.143318 4.977045 5.904538 19 O 4.900449 5.112717 3.828175 5.390643 5.754437 11 12 13 14 15 11 O 0.000000 12 C 2.468895 0.000000 13 H 2.966752 1.081752 0.000000 14 H 2.309106 1.082321 1.800874 0.000000 15 C 3.084541 2.937957 4.017355 2.704472 0.000000 16 H 2.871450 2.713073 3.738585 2.101467 1.081420 17 H 3.870216 4.018624 5.097304 3.731210 1.081002 18 S 1.420791 3.359745 4.112174 3.153325 2.581174 19 O 2.612279 4.367387 5.105928 4.384048 3.230123 16 17 18 19 16 H 0.000000 17 H 1.801994 0.000000 18 S 2.675208 3.025077 0.000000 19 O 3.700571 3.376057 1.414426 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): 1.5712430 0.7714540 0.6632151 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0374730687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 0.000058 -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) = -0.947984481166E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123341 -0.000189746 -0.000350944 2 6 -0.000061562 0.000066189 -0.000016972 3 6 -0.000544171 0.000326680 0.000446892 4 6 -0.000812816 0.000338149 0.000512383 5 6 -0.000748634 0.000094921 0.000364858 6 6 -0.000206569 -0.000165425 -0.000139449 7 1 0.000047731 -0.000028570 -0.000062930 8 1 0.000014007 0.000007523 -0.000011157 9 1 -0.000090449 0.000007427 0.000048793 10 1 -0.000002063 -0.000031296 -0.000031097 11 8 0.002813677 -0.000386157 -0.000772997 12 6 -0.001441582 0.000688853 0.001093833 13 1 -0.000191243 0.000051919 0.000190733 14 1 -0.000093489 0.000052591 0.000031936 15 6 -0.001108022 0.000647113 0.001291433 16 1 -0.000081505 0.000059458 0.000059510 17 1 -0.000106765 0.000073201 0.000153554 18 16 0.002080572 -0.000913564 -0.002395879 19 8 0.000409542 -0.000699266 -0.000412500 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813677 RMS 0.000728307 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006573924 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.65702 # 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 -2.550302 -1.177414 -0.229821 2 6 0 -1.476645 -1.394307 0.556104 3 6 0 -0.559699 -0.310069 0.938801 4 6 0 -0.853580 1.043671 0.409970 5 6 0 -2.026584 1.188875 -0.464167 6 6 0 -2.831258 0.149317 -0.760782 7 1 0 -3.235741 -1.980185 -0.500262 8 1 0 -1.247963 -2.386196 0.945981 9 1 0 -2.214603 2.186679 -0.862186 10 1 0 -3.702482 0.258769 -1.403779 11 8 0 1.911464 1.108902 -0.497383 12 6 0 -0.067938 2.108511 0.662929 13 1 0 -0.235745 3.083475 0.225599 14 1 0 0.802735 2.084265 1.305252 15 6 0 0.519913 -0.575216 1.706785 16 1 0 1.160704 0.186188 2.129628 17 1 0 0.750996 -1.567446 2.067880 18 16 0 2.088230 -0.292098 -0.353197 19 8 0 1.800477 -1.417850 -1.158399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348133 0.000000 3 C 2.465860 1.470652 0.000000 4 C 2.867301 2.520575 1.482781 0.000000 5 C 2.434855 2.831292 2.523272 1.470081 0.000000 6 C 1.456390 2.439660 2.873952 2.466118 1.347650 7 H 1.089682 2.133913 3.467188 3.955619 3.392094 8 H 2.130669 1.090019 2.187249 3.493827 3.921211 9 H 3.439433 3.921682 3.495142 2.185688 1.090589 10 H 2.183647 3.395314 3.960852 3.467276 2.134620 11 O 5.020576 4.342254 3.191042 2.910843 3.939000 12 C 4.213839 3.776983 2.483438 1.347259 2.439748 13 H 4.870293 4.658283 3.482779 2.139279 2.696737 14 H 4.923196 4.225785 2.779091 2.151220 3.455085 15 C 3.679580 2.445654 1.351171 2.487771 3.782816 16 H 4.604126 3.453918 2.150378 2.783853 4.229888 17 H 4.041055 2.697745 2.138630 3.484431 4.660849 18 S 4.723874 3.840576 2.946372 3.319781 4.374618 19 O 4.455261 3.698594 3.346021 3.944981 4.682239 6 7 8 9 10 6 C 0.000000 7 H 2.183176 0.000000 8 H 3.442192 2.491531 0.000000 9 H 2.131054 4.305400 5.011491 0.000000 10 H 1.088327 2.459086 4.306027 2.494784 0.000000 11 O 4.845987 6.003015 4.927574 4.280083 5.749841 12 C 3.674416 5.301455 4.655638 2.634437 4.571952 13 H 4.039668 5.930220 5.608996 2.429691 4.759423 14 H 4.606346 6.007406 4.931476 3.716531 5.564914 15 C 4.224238 4.577110 2.642699 4.658890 5.310345 16 H 4.928650 5.562214 3.717506 4.934127 6.011723 17 H 4.876592 4.760229 2.434100 5.610127 5.934724 18 S 4.956040 5.587122 4.147685 4.991770 5.910966 19 O 4.905821 5.110074 3.828720 5.403817 5.757935 11 12 13 14 15 11 O 0.000000 12 C 2.502713 0.000000 13 H 3.005353 1.081653 0.000000 14 H 2.330259 1.082237 1.800698 0.000000 15 C 3.103389 2.938978 4.018825 2.704451 0.000000 16 H 2.883787 2.712212 3.737603 2.100104 1.081269 17 H 3.884598 4.019602 5.098895 3.730855 1.080884 18 S 1.419449 3.382971 4.138884 3.170182 2.604477 19 O 2.614141 4.386734 5.130651 4.396575 3.249486 16 17 18 19 16 H 0.000000 17 H 1.801917 0.000000 18 S 2.693229 3.045706 0.000000 19 O 3.713942 3.395978 1.413672 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): 1.5638476 0.7671280 0.6602435 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6323391309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 0.000057 -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) = -0.982968048049E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-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 0.000128962 -0.000179329 -0.000340947 2 6 -0.000052008 0.000071281 -0.000018222 3 6 -0.000522169 0.000318474 0.000416750 4 6 -0.000782775 0.000317106 0.000482593 5 6 -0.000738820 0.000091510 0.000370384 6 6 -0.000210457 -0.000152844 -0.000113115 7 1 0.000048769 -0.000026558 -0.000061098 8 1 0.000014632 0.000008369 -0.000010737 9 1 -0.000090216 0.000006867 0.000051384 10 1 -0.000004366 -0.000028981 -0.000026047 11 8 0.002598869 -0.000379845 -0.000666489 12 6 -0.001298730 0.000610513 0.000945636 13 1 -0.000166864 0.000045107 0.000159647 14 1 -0.000087467 0.000049316 0.000033757 15 6 -0.000983389 0.000622137 0.001118141 16 1 -0.000076568 0.000059154 0.000056890 17 1 -0.000091548 0.000068688 0.000131324 18 16 0.001936052 -0.000885352 -0.002113619 19 8 0.000378094 -0.000615613 -0.000416234 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598869 RMS 0.000664427 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 = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006074375 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.92274 # 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 -2.548985 -1.179201 -0.233031 2 6 0 -1.477197 -1.393687 0.555838 3 6 0 -0.564392 -0.307090 0.942868 4 6 0 -0.860837 1.046976 0.414551 5 6 0 -2.033746 1.189830 -0.460595 6 6 0 -2.833408 0.147892 -0.761806 7 1 0 -3.230627 -1.983819 -0.507453 8 1 0 -1.246262 -2.385447 0.944755 9 1 0 -2.224991 2.187965 -0.856228 10 1 0 -3.703486 0.255432 -1.406717 11 8 0 1.929756 1.106163 -0.501895 12 6 0 -0.080253 2.113921 0.671617 13 1 0 -0.254126 3.090877 0.241387 14 1 0 0.794317 2.088793 1.308475 15 6 0 0.510629 -0.569275 1.717034 16 1 0 1.153068 0.193358 2.134795 17 1 0 0.741689 -1.560106 2.081639 18 16 0 2.095072 -0.295294 -0.360437 19 8 0 1.803134 -1.422079 -1.161463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347980 0.000000 3 C 2.466156 1.470952 0.000000 4 C 2.867938 2.521250 1.483405 0.000000 5 C 2.435070 2.831510 2.523783 1.470376 0.000000 6 C 1.456597 2.439665 2.874257 2.466415 1.347524 7 H 1.089657 2.133860 3.467515 3.956225 3.392163 8 H 2.130562 1.090034 2.187355 3.494452 3.921447 9 H 3.439644 3.921908 3.495659 2.185785 1.090584 10 H 2.183708 3.395229 3.961173 3.467595 2.134544 11 O 5.035306 4.356074 3.210202 2.937820 3.964600 12 C 4.213986 3.777324 2.483799 1.346761 2.439669 13 H 4.870833 4.658981 3.483464 2.139069 2.696999 14 H 4.922773 4.225388 2.778491 2.150352 3.454806 15 C 3.679131 2.445298 1.350461 2.487900 3.782904 16 H 4.603880 3.453999 2.149606 2.782753 4.229041 17 H 4.041204 2.698003 2.138387 3.484846 4.661346 18 S 4.729143 3.848003 2.961670 3.337618 4.388936 19 O 4.456671 3.702769 3.358063 3.959393 4.694138 6 7 8 9 10 6 C 0.000000 7 H 2.183271 0.000000 8 H 3.442265 2.491568 0.000000 9 H 2.130958 4.305430 5.011741 0.000000 10 H 1.088352 2.458966 4.305997 2.494728 0.000000 11 O 4.865549 6.014779 4.936723 4.307874 5.768523 12 C 3.674212 5.301560 4.656017 2.634331 4.571791 13 H 4.039833 5.930671 5.609740 2.429881 4.759630 14 H 4.605816 6.006990 4.931032 3.716450 5.564504 15 C 4.223927 4.576710 2.642265 4.659149 5.310059 16 H 4.927916 5.562225 3.717959 4.933149 6.011013 17 H 4.876860 4.760486 2.434265 5.610731 5.935014 18 S 4.964617 5.588899 4.151720 5.007527 5.917877 19 O 4.911421 5.107056 3.829236 5.417691 5.761688 11 12 13 14 15 11 O 0.000000 12 C 2.536305 0.000000 13 H 3.043173 1.081561 0.000000 14 H 2.352068 1.082170 1.800578 0.000000 15 C 3.121644 2.939656 4.019838 2.704204 0.000000 16 H 2.896307 2.711186 3.736416 2.098614 1.081138 17 H 3.898095 4.020227 5.099983 3.730284 1.080774 18 S 1.418246 3.406096 4.164983 3.187649 2.627054 19 O 2.615927 4.405749 5.154326 4.409596 3.268577 16 17 18 19 16 H 0.000000 17 H 1.801858 0.000000 18 S 2.711519 3.065148 0.000000 19 O 3.727940 3.415177 1.412981 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): 1.5567772 0.7627702 0.6572029 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2302497166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 0.000055 -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) = -0.101478473250E-01 A.U. after 13 cycles NFock= 12 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=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-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 0.000129926 -0.000166981 -0.000324421 2 6 -0.000040331 0.000073754 -0.000023075 3 6 -0.000493134 0.000306330 0.000381265 4 6 -0.000745655 0.000296043 0.000448001 5 6 -0.000721737 0.000086711 0.000368604 6 6 -0.000213808 -0.000139408 -0.000085483 7 1 0.000048728 -0.000024076 -0.000058025 8 1 0.000015412 0.000008927 -0.000010895 9 1 -0.000088830 0.000005851 0.000052617 10 1 -0.000006704 -0.000026622 -0.000020896 11 8 0.002391158 -0.000374145 -0.000571024 12 6 -0.001169732 0.000544587 0.000810148 13 1 -0.000146104 0.000039569 0.000132751 14 1 -0.000081416 0.000046475 0.000033349 15 6 -0.000867816 0.000589515 0.000961222 16 1 -0.000071252 0.000057617 0.000053598 17 1 -0.000077737 0.000063551 0.000111136 18 16 0.001792812 -0.000853135 -0.001842297 19 8 0.000346221 -0.000534564 -0.000416575 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391158 RMS 0.000603623 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 = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005744196 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.18845 # 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 -2.547562 -1.181021 -0.236375 2 6 0 -1.477648 -1.392986 0.555491 3 6 0 -0.569257 -0.303924 0.946926 4 6 0 -0.868440 1.050355 0.419210 5 6 0 -2.041391 1.190849 -0.456692 6 6 0 -2.835832 0.146437 -0.762641 7 1 0 -3.225143 -1.987604 -0.514959 8 1 0 -1.244281 -2.384606 0.943347 9 1 0 -2.236207 2.189356 -0.849617 10 1 0 -3.704883 0.252046 -1.409293 11 8 0 1.948285 1.103241 -0.506145 12 6 0 -0.092470 2.119276 0.679798 13 1 0 -0.271936 3.097896 0.255905 14 1 0 0.785506 2.093589 1.311837 15 6 0 0.501632 -0.563097 1.726734 16 1 0 1.145144 0.200848 2.140130 17 1 0 0.732991 -1.552601 2.094442 18 16 0 2.102046 -0.298709 -0.367360 19 8 0 1.805809 -1.426107 -1.164826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347849 0.000000 3 C 2.466412 1.471208 0.000000 4 C 2.868498 2.521830 1.483936 0.000000 5 C 2.435265 2.831700 2.524217 1.470632 0.000000 6 C 1.456777 2.439663 2.874510 2.466672 1.347419 7 H 1.089634 2.133816 3.467797 3.956756 3.392231 8 H 2.130470 1.090047 2.187443 3.494987 3.921655 9 H 3.439833 3.922106 3.496103 2.185871 1.090578 10 H 2.183760 3.395155 3.961442 3.467871 2.134480 11 O 5.050076 4.369810 3.229482 2.965303 3.990945 12 C 4.214120 3.777586 2.484066 1.346338 2.439647 13 H 4.871339 4.659562 3.484005 2.138904 2.697331 14 H 4.922334 4.224942 2.777880 2.149571 3.454559 15 C 3.678751 2.445011 1.349842 2.487959 3.782941 16 H 4.603631 3.454045 2.148884 2.781681 4.228190 17 H 4.041386 2.698290 2.138185 3.485163 4.661759 18 S 4.734393 3.855296 2.977118 3.355957 4.403956 19 O 4.458018 3.706977 3.370420 3.974121 4.706470 6 7 8 9 10 6 C 0.000000 7 H 2.183356 0.000000 8 H 3.442326 2.491603 0.000000 9 H 2.130876 4.305461 5.011963 0.000000 10 H 1.088376 2.458865 4.305974 2.494677 0.000000 11 O 4.885595 6.026422 4.945562 4.336772 5.787790 12 C 3.674066 5.301656 4.656295 2.634318 4.571693 13 H 4.040063 5.931103 5.610335 2.430224 4.759924 14 H 4.605317 6.006549 4.930523 3.716424 5.564119 15 C 4.223635 4.576381 2.641932 4.659329 5.309792 16 H 4.927191 5.562215 3.718362 4.932169 6.010307 17 H 4.877104 4.760780 2.434513 5.611226 5.935287 18 S 4.973634 5.590447 4.155336 5.024289 5.925317 19 O 4.917263 5.103733 3.829642 5.432202 5.765734 11 12 13 14 15 11 O 0.000000 12 C 2.569723 0.000000 13 H 3.080381 1.081475 0.000000 14 H 2.374427 1.082116 1.800501 0.000000 15 C 3.139305 2.940095 4.020523 2.703831 0.000000 16 H 2.908973 2.710097 3.735144 2.097112 1.081025 17 H 3.910689 4.020607 5.100707 3.729602 1.080673 18 S 1.417169 3.429153 4.190605 3.205631 2.648858 19 O 2.617586 4.424460 5.177074 4.423023 3.287367 16 17 18 19 16 H 0.000000 17 H 1.801816 0.000000 18 S 2.729967 3.083346 0.000000 19 O 3.742484 3.433623 1.412351 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): 1.5500481 0.7583902 0.6540945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8317193122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 0.000052 -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) = -0.104364688191E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-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=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-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 0.000126603 -0.000153346 -0.000302993 2 6 -0.000027057 0.000074119 -0.000030929 3 6 -0.000459127 0.000291457 0.000342218 4 6 -0.000703802 0.000275392 0.000410248 5 6 -0.000698917 0.000080861 0.000360683 6 6 -0.000217044 -0.000125875 -0.000057478 7 1 0.000047705 -0.000021321 -0.000054012 8 1 0.000016349 0.000009270 -0.000011579 9 1 -0.000086479 0.000004488 0.000052675 10 1 -0.000009069 -0.000024310 -0.000015777 11 8 0.002194841 -0.000368131 -0.000485736 12 6 -0.001054767 0.000488990 0.000689385 13 1 -0.000128636 0.000034978 0.000110059 14 1 -0.000075541 0.000043955 0.000031500 15 6 -0.000762992 0.000552935 0.000821713 16 1 -0.000065881 0.000055262 0.000049919 17 1 -0.000065539 0.000058278 0.000093282 18 16 0.001654083 -0.000817831 -0.001590057 19 8 0.000315270 -0.000459168 -0.000413121 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194841 RMS 0.000547036 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005575016 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.45417 # 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 -2.546063 -1.182857 -0.239799 2 6 0 -1.477965 -1.392214 0.555013 3 6 0 -0.574235 -0.300594 0.950909 4 6 0 -0.876344 1.053804 0.423890 5 6 0 -2.049502 1.191920 -0.452488 6 6 0 -2.838564 0.144964 -0.763237 7 1 0 -3.219369 -1.991502 -0.522661 8 1 0 -1.241956 -2.383692 0.941667 9 1 0 -2.248208 2.190824 -0.842425 10 1 0 -3.706740 0.248629 -1.411414 11 8 0 1.967043 1.100121 -0.510123 12 6 0 -0.104630 2.124617 0.687468 13 1 0 -0.289313 3.104616 0.269240 14 1 0 0.776353 2.098678 1.315225 15 6 0 0.492930 -0.556720 1.735879 16 1 0 1.136982 0.208617 2.145589 17 1 0 0.724899 -1.544974 2.106281 18 16 0 2.109139 -0.302339 -0.373927 19 8 0 1.808494 -1.429910 -1.168486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347735 0.000000 3 C 2.466634 1.471427 0.000000 4 C 2.868990 2.522330 1.484390 0.000000 5 C 2.435442 2.831866 2.524587 1.470855 0.000000 6 C 1.456933 2.439658 2.874719 2.466894 1.347331 7 H 1.089614 2.133780 3.468042 3.957223 3.392299 8 H 2.130390 1.090060 2.187518 3.495447 3.921837 9 H 3.440001 3.922279 3.496484 2.185951 1.090571 10 H 2.183806 3.395091 3.961667 3.468110 2.134426 11 O 5.064899 4.383416 3.248802 2.993222 4.018008 12 C 4.214239 3.777790 2.484267 1.345978 2.439663 13 H 4.871803 4.660047 3.484438 2.138773 2.697696 14 H 4.921892 4.224477 2.777287 2.148871 3.454342 15 C 3.678427 2.444774 1.349303 2.487974 3.782943 16 H 4.603379 3.454061 2.148213 2.780660 4.227360 17 H 4.041586 2.698588 2.138016 3.485408 4.662102 18 S 4.739643 3.862393 2.992606 3.374722 4.419647 19 O 4.459335 3.711157 3.382985 3.989092 4.719193 6 7 8 9 10 6 C 0.000000 7 H 2.183432 0.000000 8 H 3.442377 2.491633 0.000000 9 H 2.130806 4.305491 5.012158 0.000000 10 H 1.088398 2.458780 4.305957 2.494631 0.000000 11 O 4.906144 6.037977 4.954021 4.366738 5.807683 12 C 3.673958 5.301740 4.656499 2.634366 4.571634 13 H 4.040325 5.931505 5.610812 2.430655 4.760259 14 H 4.604848 6.006096 4.929986 3.716438 5.563754 15 C 4.223363 4.576108 2.641671 4.659452 5.309545 16 H 4.926488 5.562182 3.718715 4.931215 6.009618 17 H 4.877324 4.761090 2.434809 5.611633 5.935538 18 S 4.983112 5.591815 4.158444 5.042006 5.933329 19 O 4.923373 5.100185 3.829843 5.447280 5.770123 11 12 13 14 15 11 O 0.000000 12 C 2.603007 0.000000 13 H 3.117138 1.081397 0.000000 14 H 2.397240 1.082073 1.800455 0.000000 15 C 3.156368 2.940376 4.020984 2.703409 0.000000 16 H 2.921745 2.709017 3.733874 2.095684 1.080928 17 H 3.922375 4.020827 5.101179 3.728890 1.080580 18 S 1.416204 3.452166 4.215872 3.224041 2.669855 19 O 2.619090 4.442890 5.199017 4.436786 3.305828 16 17 18 19 16 H 0.000000 17 H 1.801787 0.000000 18 S 2.748478 3.100274 0.000000 19 O 3.757498 3.451307 1.411781 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): 1.5436766 0.7539973 0.6509202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4372786152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000506 0.000252 0.000321 Rot= 1.000000 -0.000022 0.000049 -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) = -0.106979645072E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-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 0.000119637 -0.000139038 -0.000278358 2 6 -0.000012819 0.000072880 -0.000040887 3 6 -0.000422224 0.000274838 0.000301453 4 6 -0.000659270 0.000255436 0.000370964 5 6 -0.000671783 0.000074359 0.000347946 6 6 -0.000220324 -0.000112854 -0.000029962 7 1 0.000045858 -0.000018478 -0.000049412 8 1 0.000017389 0.000009485 -0.000012683 9 1 -0.000083356 0.000002909 0.000051765 10 1 -0.000011408 -0.000022117 -0.000010830 11 8 0.002012134 -0.000361286 -0.000409511 12 6 -0.000952898 0.000441613 0.000583734 13 1 -0.000113968 0.000031075 0.000091247 14 1 -0.000069968 0.000041638 0.000028836 15 6 -0.000669345 0.000515117 0.000699232 16 1 -0.000060676 0.000052418 0.000046049 17 1 -0.000054974 0.000053199 0.000077804 18 16 0.001521811 -0.000780147 -0.001361699 19 8 0.000286184 -0.000391048 -0.000405690 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012134 RMS 0.000495199 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005556575 at pt 71 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.71988 # 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 -2.544526 -1.184695 -0.243247 2 6 0 -1.478114 -1.391382 0.554355 3 6 0 -0.579267 -0.297120 0.954750 4 6 0 -0.884504 1.057318 0.428537 5 6 0 -2.058055 1.193030 -0.448022 6 6 0 -2.841636 0.143486 -0.763548 7 1 0 -3.213389 -1.995471 -0.530440 8 1 0 -1.239227 -2.382723 0.939623 9 1 0 -2.260940 2.192340 -0.834734 10 1 0 -3.709123 0.245198 -1.412991 11 8 0 1.986023 1.096796 -0.513810 12 6 0 -0.116761 2.129972 0.694631 13 1 0 -0.306379 3.111107 0.281491 14 1 0 0.766899 2.104069 1.318555 15 6 0 0.484524 -0.550175 1.744468 16 1 0 1.128620 0.216633 2.151131 17 1 0 0.717403 -1.537255 2.117172 18 16 0 2.116338 -0.306179 -0.380117 19 8 0 1.811184 -1.433477 -1.172432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347637 0.000000 3 C 2.466826 1.471615 0.000000 4 C 2.869423 2.522763 1.484780 0.000000 5 C 2.435603 2.832010 2.524903 1.471053 0.000000 6 C 1.457070 2.439649 2.874891 2.467088 1.347256 7 H 1.089594 2.133748 3.468254 3.957633 3.392363 8 H 2.130319 1.090071 2.187582 3.495843 3.921996 9 H 3.440151 3.922429 3.496811 2.186024 1.090563 10 H 2.183845 3.395033 3.961856 3.468319 2.134379 11 O 5.079791 4.396845 3.268085 3.021506 4.045758 12 C 4.214342 3.777949 2.484422 1.345669 2.439701 13 H 4.872224 4.660453 3.484789 2.138668 2.698069 14 H 4.921456 4.224011 2.776730 2.148245 3.454151 15 C 3.678148 2.444575 1.348830 2.487960 3.782920 16 H 4.603126 3.454051 2.147591 2.779703 4.226564 17 H 4.041789 2.698883 2.137876 3.485599 4.662386 18 S 4.744911 3.869237 3.008030 3.393833 4.435967 19 O 4.460661 3.715246 3.395655 4.004235 4.732264 6 7 8 9 10 6 C 0.000000 7 H 2.183502 0.000000 8 H 3.442418 2.491659 0.000000 9 H 2.130745 4.305521 5.012329 0.000000 10 H 1.088418 2.458709 4.305943 2.494590 0.000000 11 O 4.927216 6.049485 4.962031 4.397715 5.828244 12 C 3.673875 5.301810 4.656648 2.634455 4.571598 13 H 4.040595 5.931870 5.611195 2.431131 4.760606 14 H 4.604408 6.005640 4.929446 3.716484 5.563409 15 C 4.223110 4.575877 2.641463 4.659532 5.309317 16 H 4.925814 5.562128 3.719019 4.930306 6.008955 17 H 4.877520 4.761401 2.435126 5.611965 5.935766 18 S 4.993068 5.593058 4.160957 5.060616 5.941957 19 O 4.929781 5.096502 3.829733 5.462855 5.774913 11 12 13 14 15 11 O 0.000000 12 C 2.636187 0.000000 13 H 3.153579 1.081326 0.000000 14 H 2.420418 1.082038 1.800432 0.000000 15 C 3.172826 2.940559 4.021295 2.702989 0.000000 16 H 2.934576 2.707994 3.732661 2.094383 1.080846 17 H 3.933151 4.020946 5.101482 3.728201 1.080494 18 S 1.415343 3.475147 4.240888 3.242803 2.690021 19 O 2.620426 4.461062 5.220270 4.450818 3.323937 16 17 18 19 16 H 0.000000 17 H 1.801770 0.000000 18 S 2.766972 3.115929 0.000000 19 O 3.772907 3.468230 1.411270 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): 1.5376788 0.7496002 0.6476825 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0474719089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 0.000045 -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) = -0.109348256215E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-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 0.000109905 -0.000124595 -0.000252160 2 6 0.000001600 0.000070506 -0.000051894 3 6 -0.000384244 0.000257323 0.000260681 4 6 -0.000613780 0.000236336 0.000331609 5 6 -0.000641628 0.000067619 0.000331822 6 6 -0.000223519 -0.000100790 -0.000003767 7 1 0.000043373 -0.000015689 -0.000044538 8 1 0.000018452 0.000009649 -0.000014068 9 1 -0.000079662 0.000001243 0.000050137 10 1 -0.000013656 -0.000020094 -0.000006162 11 8 0.001843756 -0.000353380 -0.000341290 12 6 -0.000862664 0.000400593 0.000492453 13 1 -0.000101599 0.000027679 0.000075816 14 1 -0.000064737 0.000039423 0.000025777 15 6 -0.000586539 0.000477838 0.000592614 16 1 -0.000055770 0.000049312 0.000042121 17 1 -0.000045935 0.000048494 0.000064554 18 16 0.001397144 -0.000740575 -0.001159249 19 8 0.000259502 -0.000330892 -0.000394455 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843756 RMS 0.000448220 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005668274 at pt 71 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 3.98560 # 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 -2.542987 -1.186518 -0.246670 2 6 0 -1.478067 -1.390500 0.553472 3 6 0 -0.584303 -0.293522 0.958387 4 6 0 -0.892877 1.060886 0.433098 5 6 0 -2.067024 1.194166 -0.443330 6 6 0 -2.845080 0.142014 -0.763532 7 1 0 -3.207285 -1.999478 -0.538187 8 1 0 -1.236039 -2.381716 0.937129 9 1 0 -2.274346 2.193874 -0.826620 10 1 0 -3.712093 0.241767 -1.413943 11 8 0 2.005213 1.093264 -0.517181 12 6 0 -0.128883 2.135358 0.701296 13 1 0 -0.323230 3.117423 0.292759 14 1 0 0.757186 2.109758 1.321758 15 6 0 0.476416 -0.543483 1.752502 16 1 0 1.120095 0.224872 2.156712 17 1 0 0.710488 -1.529464 2.127138 18 16 0 2.123627 -0.310220 -0.385917 19 8 0 1.813877 -1.436806 -1.176646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347550 0.000000 3 C 2.466992 1.471778 0.000000 4 C 2.869804 2.523139 1.485115 0.000000 5 C 2.435749 2.832134 2.525171 1.471228 0.000000 6 C 1.457190 2.439636 2.875032 2.467255 1.347192 7 H 1.089576 2.133722 3.468436 3.957992 3.392426 8 H 2.130256 1.090082 2.187639 3.496186 3.922134 9 H 3.440285 3.922557 3.497090 2.186095 1.090555 10 H 2.183880 3.394980 3.962014 3.468501 2.134340 11 O 5.094772 4.410059 3.287258 3.050082 4.074156 12 C 4.214428 3.778072 2.484545 1.345402 2.439755 13 H 4.872598 4.660793 3.485078 2.138583 2.698437 14 H 4.921031 4.223556 2.776218 2.147686 3.453984 15 C 3.677904 2.444405 1.348415 2.487929 3.782882 16 H 4.602872 3.454019 2.147018 2.778816 4.225811 17 H 4.041989 2.699168 2.137759 3.485751 4.662621 18 S 4.750219 3.875779 3.023296 3.413212 4.452868 19 O 4.462036 3.719187 3.408333 4.019485 4.745646 6 7 8 9 10 6 C 0.000000 7 H 2.183565 0.000000 8 H 3.442452 2.491681 0.000000 9 H 2.130692 4.305550 5.012476 0.000000 10 H 1.088438 2.458649 4.305932 2.494551 0.000000 11 O 4.948829 6.060991 4.969528 4.429641 5.849514 12 C 3.673809 5.301862 4.656755 2.634571 4.571577 13 H 4.040859 5.932193 5.611503 2.431627 4.760948 14 H 4.603995 6.005184 4.928917 3.716556 5.563084 15 C 4.222875 4.575678 2.641294 4.659580 5.309106 16 H 4.925170 5.562052 3.719280 4.929449 6.008319 17 H 4.877691 4.761703 2.435451 5.612233 5.935969 18 S 5.003515 5.594229 4.162800 5.080047 5.951232 19 O 4.936519 5.092769 3.829215 5.478861 5.780161 11 12 13 14 15 11 O 0.000000 12 C 2.669272 0.000000 13 H 3.189807 1.081260 0.000000 14 H 2.443875 1.082010 1.800424 0.000000 15 C 3.188671 2.940683 4.021507 2.702602 0.000000 16 H 2.947413 2.707054 3.731536 2.093238 1.080776 17 H 3.943023 4.021006 5.101673 3.727566 1.080416 18 S 1.414574 3.498098 4.265729 3.261841 2.709346 19 O 2.621594 4.478989 5.240933 4.465057 3.341667 16 17 18 19 16 H 0.000000 17 H 1.801762 0.000000 18 S 2.785384 3.130330 0.000000 19 O 3.788639 3.484400 1.410813 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): 1.5320692 0.7452069 0.6443845 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6628459026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000040 -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) = -0.111494724429E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-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 0.000098360 -0.000110469 -0.000225803 2 6 0.000015422 0.000067422 -0.000062944 3 6 -0.000346687 0.000239550 0.000221352 4 6 -0.000568684 0.000218216 0.000293435 5 6 -0.000609634 0.000060980 0.000313699 6 6 -0.000226323 -0.000089969 0.000020380 7 1 0.000040450 -0.000013055 -0.000039669 8 1 0.000019424 0.000009839 -0.000015571 9 1 -0.000075591 -0.000000403 0.000048035 10 1 -0.000015721 -0.000018272 -0.000001865 11 8 0.001689400 -0.000344398 -0.000280218 12 6 -0.000782425 0.000364474 0.000414097 13 1 -0.000091062 0.000024659 0.000063212 14 1 -0.000059836 0.000037243 0.000022565 15 6 -0.000513781 0.000442074 0.000500305 16 1 -0.000051224 0.000046086 0.000038223 17 1 -0.000038263 0.000044239 0.000053303 18 16 0.001280708 -0.000699652 -0.000982710 19 8 0.000235468 -0.000278565 -0.000379826 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689400 RMS 0.000405933 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005888804 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 4.25131 # 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 -2.541480 -1.188315 -0.250026 2 6 0 -1.477803 -1.389575 0.552328 3 6 0 -0.589298 -0.289819 0.961768 4 6 0 -0.901421 1.064500 0.437529 5 6 0 -2.076383 1.195317 -0.438443 6 6 0 -2.848921 0.140554 -0.763152 7 1 0 -3.201134 -2.003489 -0.545811 8 1 0 -1.232350 -2.380682 0.934118 9 1 0 -2.288369 2.195403 -0.818153 10 1 0 -3.715700 0.238348 -1.414203 11 8 0 2.024599 1.089529 -0.520210 12 6 0 -0.141005 2.140784 0.707472 13 1 0 -0.339935 3.123603 0.303137 14 1 0 0.747256 2.115728 1.324773 15 6 0 0.468605 -0.536665 1.759984 16 1 0 1.111439 0.233312 2.162291 17 1 0 0.704135 -1.521613 2.136211 18 16 0 2.130992 -0.314446 -0.391327 19 8 0 1.816572 -1.439899 -1.181101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347474 0.000000 3 C 2.467135 1.471919 0.000000 4 C 2.870139 2.523466 1.485405 0.000000 5 C 2.435881 2.832242 2.525400 1.471385 0.000000 6 C 1.457296 2.439621 2.875147 2.467401 1.347137 7 H 1.089560 2.133698 3.468594 3.958306 3.392485 8 H 2.130201 1.090093 2.187690 3.496483 3.922255 9 H 3.440404 3.922666 3.497327 2.186162 1.090546 10 H 2.183911 3.394932 3.962145 3.468660 2.134306 11 O 5.109859 4.423022 3.306255 3.078877 4.103161 12 C 4.214496 3.778165 2.484645 1.345172 2.439818 13 H 4.872928 4.661075 3.485317 2.138512 2.698792 14 H 4.920617 4.223116 2.775753 2.147189 3.453842 15 C 3.677690 2.444257 1.348050 2.487888 3.782830 16 H 4.602620 3.453971 2.146491 2.777999 4.225100 17 H 4.042181 2.699439 2.137662 3.485873 4.662813 18 S 4.755587 3.881982 3.038330 3.432786 4.470303 19 O 4.463498 3.722931 3.420933 4.034781 4.759307 6 7 8 9 10 6 C 0.000000 7 H 2.183623 0.000000 8 H 3.442478 2.491701 0.000000 9 H 2.130645 4.305578 5.012602 0.000000 10 H 1.088456 2.458600 4.305921 2.494517 0.000000 11 O 4.970993 6.072536 4.976460 4.462445 5.871522 12 C 3.673753 5.301896 4.656828 2.634708 4.571565 13 H 4.041110 5.932474 5.611746 2.432127 4.761276 14 H 4.603611 6.004732 4.928402 3.716652 5.562780 15 C 4.222656 4.575505 2.641156 4.659602 5.308909 16 H 4.924558 5.561958 3.719506 4.928645 6.007712 17 H 4.877839 4.761992 2.435775 5.612446 5.936147 18 S 5.014460 5.595381 4.163916 5.100223 5.961180 19 O 4.943616 5.089066 3.828205 5.495243 5.785921 11 12 13 14 15 11 O 0.000000 12 C 2.702255 0.000000 13 H 3.225892 1.081200 0.000000 14 H 2.467519 1.081987 1.800427 0.000000 15 C 3.203890 2.940771 4.021654 2.702266 0.000000 16 H 2.960199 2.706207 3.730512 2.092260 1.080718 17 H 3.951995 4.021032 5.101791 3.727001 1.080344 18 S 1.413888 3.521006 4.290448 3.281077 2.727828 19 O 2.622606 4.496677 5.261087 4.479433 3.358992 16 17 18 19 16 H 0.000000 17 H 1.801760 0.000000 18 S 2.803657 3.143504 0.000000 19 O 3.804618 3.499822 1.410407 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): 1.5268603 0.7408245 0.6410301 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2839331120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 0.000036 -0.000091 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) = -0.113441685523E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-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 0.000085928 -0.000096999 -0.000200372 2 6 0.000027943 0.000063979 -0.000073211 3 6 -0.000310708 0.000222008 0.000184582 4 6 -0.000524983 0.000201116 0.000257390 5 6 -0.000576825 0.000054684 0.000294805 6 6 -0.000228337 -0.000080495 0.000041910 7 1 0.000037277 -0.000010635 -0.000035006 8 1 0.000020206 0.000010110 -0.000017054 9 1 -0.000071316 -0.000001960 0.000045682 10 1 -0.000017518 -0.000016664 0.000001998 11 8 0.001548128 -0.000334458 -0.000225626 12 6 -0.000710569 0.000332168 0.000346906 13 1 -0.000081967 0.000021931 0.000052902 14 1 -0.000055231 0.000035064 0.000019332 15 6 -0.000450066 0.000408260 0.000420652 16 1 -0.000047052 0.000042822 0.000034417 17 1 -0.000031781 0.000040433 0.000043790 18 16 0.001172785 -0.000657876 -0.000830664 19 8 0.000214087 -0.000233487 -0.000362434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548128 RMS 0.000368003 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006209882 at pt 95 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 4.51703 # 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 -2.540037 -1.190074 -0.253280 2 6 0 -1.477311 -1.388614 0.550897 3 6 0 -0.594217 -0.286029 0.964853 4 6 0 -0.910101 1.068149 0.441792 5 6 0 -2.086106 1.196475 -0.433385 6 6 0 -2.853177 0.139114 -0.762385 7 1 0 -3.195002 -2.007479 -0.553243 8 1 0 -1.228138 -2.379627 0.930540 9 1 0 -2.302957 2.196910 -0.809384 10 1 0 -3.719981 0.234950 -1.413723 11 8 0 2.044163 1.085601 -0.522869 12 6 0 -0.153125 2.146247 0.713165 13 1 0 -0.356539 3.129674 0.312703 14 1 0 0.737160 2.121952 1.327542 15 6 0 0.461089 -0.529737 1.766916 16 1 0 1.102683 0.241934 2.167824 17 1 0 0.698323 -1.513714 2.144422 18 16 0 2.138417 -0.318842 -0.396352 19 8 0 1.819272 -1.442763 -1.185767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347407 0.000000 3 C 2.467259 1.472042 0.000000 4 C 2.870434 2.523750 1.485656 0.000000 5 C 2.436002 2.832335 2.525593 1.471526 0.000000 6 C 1.457390 2.439604 2.875239 2.467528 1.347089 7 H 1.089544 2.133678 3.468730 3.958580 3.392541 8 H 2.130151 1.090103 2.187736 3.496739 3.922359 9 H 3.440512 3.922759 3.497527 2.186227 1.090537 10 H 2.183939 3.394887 3.962252 3.468801 2.134277 11 O 5.125062 4.435706 3.325017 3.107821 4.132726 12 C 4.214547 3.778232 2.484728 1.344972 2.439889 13 H 4.873215 4.661307 3.485515 2.138452 2.699131 14 H 4.920217 4.222692 2.775334 2.146747 3.453723 15 C 3.677499 2.444129 1.347727 2.487842 3.782768 16 H 4.602369 3.453912 2.146008 2.777250 4.224431 17 H 4.042362 2.699695 2.137581 3.485971 4.662966 18 S 4.761035 3.887825 3.053072 3.452491 4.488224 19 O 4.465082 3.726445 3.433385 4.050075 4.773221 6 7 8 9 10 6 C 0.000000 7 H 2.183677 0.000000 8 H 3.442500 2.491718 0.000000 9 H 2.130604 4.305606 5.012710 0.000000 10 H 1.088473 2.458560 4.305910 2.494487 0.000000 11 O 4.993710 6.084153 4.982786 4.496059 5.894284 12 C 3.673705 5.301909 4.656870 2.634862 4.571561 13 H 4.041344 5.932712 5.611934 2.432626 4.761587 14 H 4.603255 6.004286 4.927903 3.716770 5.562500 15 C 4.222450 4.575354 2.641043 4.659600 5.308724 16 H 4.923975 5.561849 3.719702 4.927888 6.007130 17 H 4.877962 4.762266 2.436097 5.612609 5.936297 18 S 5.025904 5.596559 4.164274 5.121074 5.971813 19 O 4.951097 5.085463 3.826641 5.511956 5.792237 11 12 13 14 15 11 O 0.000000 12 C 2.735109 0.000000 13 H 3.261869 1.081146 0.000000 14 H 2.491245 1.081969 1.800438 0.000000 15 C 3.218471 2.940840 4.021758 2.701984 0.000000 16 H 2.972876 2.705457 3.729591 2.091447 1.080669 17 H 3.960071 4.021041 5.101860 3.726509 1.080278 18 S 1.413276 3.543847 4.315070 3.300426 2.745476 19 O 2.623477 4.514120 5.280790 4.493872 3.375888 16 17 18 19 16 H 0.000000 17 H 1.801764 0.000000 18 S 2.821740 3.155492 0.000000 19 O 3.820769 3.514502 1.410045 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): 1.5220621 0.7364592 0.6376239 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9112344762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 0.000031 -0.000093 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) = -0.115209742443E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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=1.45D-02 Max=1.98D-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=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-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 0.000073394 -0.000084403 -0.000176616 2 6 0.000038624 0.000060437 -0.000082111 3 6 -0.000277082 0.000205027 0.000151099 4 6 -0.000483342 0.000185040 0.000224092 5 6 -0.000544033 0.000048870 0.000276099 6 6 -0.000229214 -0.000072351 0.000060509 7 1 0.000034026 -0.000008451 -0.000030692 8 1 0.000020718 0.000010494 -0.000018406 9 1 -0.000066979 -0.000003394 0.000043265 10 1 -0.000018969 -0.000015269 0.000005388 11 8 0.001418673 -0.000323720 -0.000176978 12 6 -0.000645664 0.000302886 0.000289103 13 1 -0.000073992 0.000019436 0.000044407 14 1 -0.000050871 0.000032870 0.000016113 15 6 -0.000394355 0.000376493 0.000352079 16 1 -0.000043237 0.000039570 0.000030747 17 1 -0.000026319 0.000037039 0.000035761 18 16 0.001073394 -0.000615746 -0.000700849 19 8 0.000195227 -0.000194828 -0.000343010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418673 RMS 0.000334015 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006623217 at pt 95 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 4.78274 # 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 -2.538682 -1.191790 -0.256413 2 6 0 -1.476587 -1.387618 0.549163 3 6 0 -0.599036 -0.282166 0.967615 4 6 0 -0.918888 1.071825 0.445863 5 6 0 -2.096174 1.197631 -0.428171 6 6 0 -2.857858 0.137697 -0.761214 7 1 0 -3.188943 -2.011428 -0.560435 8 1 0 -1.223396 -2.378556 0.926367 9 1 0 -2.318067 2.198381 -0.800345 10 1 0 -3.724957 0.231580 -1.412471 11 8 0 2.063881 1.081487 -0.525132 12 6 0 -0.165228 2.151740 0.718372 13 1 0 -0.373064 3.135649 0.321516 14 1 0 0.726956 2.128397 1.329997 15 6 0 0.453864 -0.522717 1.773304 16 1 0 1.093858 0.250712 2.173270 17 1 0 0.693030 -1.505777 2.151805 18 16 0 2.145894 -0.323387 -0.401007 19 8 0 1.821982 -1.445406 -1.190613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347348 0.000000 3 C 2.467364 1.472149 0.000000 4 C 2.870693 2.523997 1.485874 0.000000 5 C 2.436112 2.832417 2.525756 1.471654 0.000000 6 C 1.457474 2.439587 2.875310 2.467637 1.347048 7 H 1.089530 2.133661 3.468848 3.958817 3.392594 8 H 2.130108 1.090112 2.187779 3.496961 3.922451 9 H 3.440609 3.922837 3.497694 2.186290 1.090528 10 H 2.183964 3.394846 3.962338 3.468924 2.134252 11 O 5.140387 4.448090 3.343496 3.136851 4.162805 12 C 4.214580 3.778274 2.484796 1.344798 2.439967 13 H 4.873462 4.661495 3.485680 2.138400 2.699455 14 H 4.919830 4.222283 2.774958 2.146355 3.453628 15 C 3.677328 2.444016 1.347441 2.487793 3.782695 16 H 4.602121 3.453844 2.145566 2.776564 4.223797 17 H 4.042532 2.699937 2.137514 3.486051 4.663084 18 S 4.766579 3.893299 3.067485 3.472275 4.506592 19 O 4.466815 3.729707 3.445635 4.065325 4.787370 6 7 8 9 10 6 C 0.000000 7 H 2.183727 0.000000 8 H 3.442516 2.491734 0.000000 9 H 2.130569 4.305632 5.012802 0.000000 10 H 1.088490 2.458528 4.305900 2.494462 0.000000 11 O 5.016970 6.095862 4.988480 4.530415 5.917800 12 C 3.673663 5.301903 4.656883 2.635032 4.571562 13 H 4.041562 5.932910 5.612073 2.433122 4.761881 14 H 4.602928 6.003845 4.927415 3.716910 5.562245 15 C 4.222254 4.575220 2.640954 4.659576 5.308546 16 H 4.923416 5.561727 3.719877 4.927173 6.006570 17 H 4.878062 4.762525 2.436417 5.612725 5.936420 18 S 5.037844 5.597802 4.163863 5.142541 5.983137 19 O 4.958981 5.082015 3.824487 5.528969 5.799141 11 12 13 14 15 11 O 0.000000 12 C 2.767791 0.000000 13 H 3.297741 1.081095 0.000000 14 H 2.514934 1.081953 1.800454 0.000000 15 C 3.232404 2.940898 4.021833 2.701760 0.000000 16 H 2.985382 2.704798 3.728769 2.090796 1.080629 17 H 3.967261 4.021041 5.101897 3.726090 1.080218 18 S 1.412729 3.566588 4.339599 3.319790 2.762305 19 O 2.624227 4.531301 5.300078 4.508284 3.392330 16 17 18 19 16 H 0.000000 17 H 1.801771 0.000000 18 S 2.839590 3.166340 0.000000 19 O 3.837016 3.528446 1.409724 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): 1.5176821 0.7321161 0.6341705 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5452039999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 0.000026 -0.000094 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) = -0.116817274885E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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=1.45D-02 Max=2.00D-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=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-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 0.000061337 -0.000072775 -0.000154972 2 6 0.000047160 0.000056971 -0.000089316 3 6 -0.000246275 0.000188793 0.000121278 4 6 -0.000444141 0.000169948 0.000193857 5 6 -0.000511879 0.000043591 0.000258245 6 6 -0.000228715 -0.000065422 0.000076084 7 1 0.000030831 -0.000006499 -0.000026798 8 1 0.000020914 0.000011001 -0.000019558 9 1 -0.000062680 -0.000004702 0.000040921 10 1 -0.000020029 -0.000014071 0.000008303 11 8 0.001299676 -0.000312343 -0.000133803 12 6 -0.000586478 0.000276051 0.000239016 13 1 -0.000066891 0.000017139 0.000037342 14 1 -0.000046720 0.000030663 0.000012926 15 6 -0.000345656 0.000346710 0.000293142 16 1 -0.000039750 0.000036364 0.000027258 17 1 -0.000021726 0.000034003 0.000028992 18 16 0.000982351 -0.000573741 -0.000590632 19 8 0.000178670 -0.000161680 -0.000322286 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299676 RMS 0.000303525 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007143226 at pt 95 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 5.04846 # 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 -2.537434 -1.193455 -0.259412 2 6 0 -1.475638 -1.386591 0.547121 3 6 0 -0.603738 -0.278245 0.970035 4 6 0 -0.927755 1.075517 0.449721 5 6 0 -2.106570 1.198781 -0.422808 6 6 0 -2.862968 0.136304 -0.759630 7 1 0 -3.182998 -2.015319 -0.567362 8 1 0 -1.218135 -2.377465 0.921591 9 1 0 -2.333669 2.199809 -0.791047 10 1 0 -3.730637 0.228240 -1.410432 11 8 0 2.083723 1.077200 -0.526973 12 6 0 -0.177292 2.157252 0.723084 13 1 0 -0.389512 3.141534 0.329614 14 1 0 0.716714 2.135023 1.332063 15 6 0 0.446924 -0.515624 1.779154 16 1 0 1.084993 0.259623 2.178590 17 1 0 0.688234 -1.497815 2.158390 18 16 0 2.153414 -0.328063 -0.405308 19 8 0 1.824708 -1.447835 -1.195609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347296 0.000000 3 C 2.467455 1.472243 0.000000 4 C 2.870918 2.524211 1.486064 0.000000 5 C 2.436214 2.832488 2.525891 1.471770 0.000000 6 C 1.457550 2.439568 2.875364 2.467732 1.347013 7 H 1.089517 2.133647 3.468948 3.959021 3.392644 8 H 2.130069 1.090122 2.187819 3.497151 3.922532 9 H 3.440697 3.922904 3.497831 2.186351 1.090518 10 H 2.183987 3.394807 3.962405 3.469034 2.134232 11 O 5.155828 4.460158 3.361654 3.165902 4.193351 12 C 4.214595 3.778292 2.484852 1.344646 2.440051 13 H 4.873670 4.661642 3.485818 2.138354 2.699763 14 H 4.919455 4.221884 2.774620 2.146009 3.453556 15 C 3.677172 2.443918 1.347186 2.487742 3.782612 16 H 4.601877 3.453773 2.145162 2.775937 4.223194 17 H 4.042689 2.700167 2.137458 3.486116 4.663169 18 S 4.772237 3.898413 3.081548 3.492093 4.525376 19 O 4.468720 3.732713 3.457644 4.080499 4.801744 6 7 8 9 10 6 C 0.000000 7 H 2.183775 0.000000 8 H 3.442530 2.491750 0.000000 9 H 2.130538 4.305659 5.012881 0.000000 10 H 1.088506 2.458503 4.305891 2.494441 0.000000 11 O 5.040751 6.107673 4.993527 4.565451 5.942055 12 C 3.673626 5.301875 4.656867 2.635217 4.571568 13 H 4.041763 5.933066 5.612165 2.433614 4.762159 14 H 4.602627 6.003408 4.926933 3.717072 5.562016 15 C 4.222063 4.575101 2.640887 4.659528 5.308371 16 H 4.922880 5.561597 3.720037 4.926491 6.006027 17 H 4.878137 4.762769 2.436739 5.612798 5.936512 18 S 5.050275 5.599142 4.162697 5.164576 5.995148 19 O 4.967281 5.078764 3.821732 5.546267 5.806654 11 12 13 14 15 11 O 0.000000 12 C 2.800240 0.000000 13 H 3.333483 1.081049 0.000000 14 H 2.538448 1.081940 1.800473 0.000000 15 C 3.245678 2.940951 4.021890 2.701593 0.000000 16 H 2.997661 2.704230 3.728041 2.090302 1.080597 17 H 3.973572 4.021039 5.101913 3.725740 1.080162 18 S 1.412241 3.589185 4.364022 3.339065 2.778338 19 O 2.624875 4.548191 5.318965 4.522571 3.408302 16 17 18 19 16 H 0.000000 17 H 1.801781 0.000000 18 S 2.857171 3.176101 0.000000 19 O 3.853286 3.541664 1.409438 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): 1.5137253 0.7277992 0.6306752 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1862395210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 0.000021 -0.000096 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) = -0.118280448875E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-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 0.000050129 -0.000062146 -0.000135599 2 6 0.000053457 0.000053672 -0.000094746 3 6 -0.000218467 0.000173397 0.000095180 4 6 -0.000407536 0.000155777 0.000166727 5 6 -0.000480769 0.000038843 0.000241648 6 6 -0.000226749 -0.000059547 0.000088745 7 1 0.000027781 -0.000004755 -0.000023347 8 1 0.000020782 0.000011620 -0.000020480 9 1 -0.000058486 -0.000005900 0.000038742 10 1 -0.000020688 -0.000013051 0.000010772 11 8 0.001189853 -0.000300435 -0.000095642 12 6 -0.000532016 0.000251259 0.000195226 13 1 -0.000060470 0.000015010 0.000031389 14 1 -0.000042750 0.000028446 0.000009772 15 6 -0.000303100 0.000318785 0.000242612 16 1 -0.000036559 0.000033227 0.000023958 17 1 -0.000017876 0.000031275 0.000023284 18 16 0.000899281 -0.000532305 -0.000497322 19 8 0.000164183 -0.000133173 -0.000300920 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189853 RMS 0.000276102 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 = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007786449 at pt 143 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 5.31417 # 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 -2.536310 -1.195067 -0.262271 2 6 0 -1.474477 -1.385533 0.544770 3 6 0 -0.608315 -0.274279 0.972109 4 6 0 -0.936681 1.079216 0.453357 5 6 0 -2.117283 1.199923 -0.417290 6 6 0 -2.868508 0.134939 -0.757629 7 1 0 -3.177196 -2.019142 -0.574016 8 1 0 -1.212377 -2.376351 0.916212 9 1 0 -2.349742 2.201190 -0.781482 10 1 0 -3.737021 0.224934 -1.407601 11 8 0 2.103658 1.072753 -0.528370 12 6 0 -0.189285 2.162765 0.727282 13 1 0 -0.405867 3.147327 0.337018 14 1 0 0.706511 2.141783 1.333649 15 6 0 0.440261 -0.508476 1.784475 16 1 0 1.076113 0.268639 2.183749 17 1 0 0.683907 -1.489840 2.164209 18 16 0 2.160976 -0.332849 -0.409271 19 8 0 1.827457 -1.450057 -1.200729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467531 1.472325 0.000000 4 C 2.871115 2.524395 1.486229 0.000000 5 C 2.436307 2.832551 2.526002 1.471876 0.000000 6 C 1.457618 2.439550 2.875400 2.467814 1.346983 7 H 1.089504 2.133634 3.469035 3.959195 3.392692 8 H 2.130036 1.090131 2.187857 3.497311 3.922604 9 H 3.440778 3.922960 3.497942 2.186411 1.090508 10 H 2.184008 3.394770 3.962453 3.469131 2.134215 11 O 5.171375 4.471896 3.379456 3.194916 4.224317 12 C 4.214591 3.778287 2.484897 1.344512 2.440140 13 H 4.873840 4.661750 3.485931 2.138312 2.700057 14 H 4.919087 4.221493 2.774317 2.145703 3.453506 15 C 3.677030 2.443833 1.346958 2.487691 3.782516 16 H 4.601635 3.453700 2.144791 2.775362 4.222615 17 H 4.042833 2.700386 2.137412 3.486169 4.663221 18 S 4.778025 3.903185 3.095256 3.511913 4.544552 19 O 4.470815 3.735466 3.469390 4.095569 4.816342 6 7 8 9 10 6 C 0.000000 7 H 2.183819 0.000000 8 H 3.442541 2.491765 0.000000 9 H 2.130512 4.305685 5.012948 0.000000 10 H 1.088521 2.458484 4.305882 2.494426 0.000000 11 O 5.065027 6.119585 4.997921 4.601109 5.967024 12 C 3.673592 5.301824 4.656821 2.635416 4.571580 13 H 4.041947 5.933182 5.612213 2.434105 4.762422 14 H 4.602351 6.002971 4.926451 3.717256 5.561811 15 C 4.221875 4.574996 2.640842 4.659457 5.308194 16 H 4.922359 5.561461 3.720189 4.925833 6.005495 17 H 4.878186 4.762999 2.437066 5.612827 5.936572 18 S 5.063189 5.600607 4.160806 5.187144 6.007841 19 O 4.976007 5.075744 3.818383 5.563845 5.814792 11 12 13 14 15 11 O 0.000000 12 C 2.832380 0.000000 13 H 3.369046 1.081006 0.000000 14 H 2.561632 1.081930 1.800494 0.000000 15 C 3.258286 2.941006 4.021934 2.701482 0.000000 16 H 3.009657 2.703747 3.727402 2.089963 1.080572 17 H 3.979015 4.021039 5.101917 3.725457 1.080111 18 S 1.411803 3.611588 4.388309 3.358131 2.793604 19 O 2.625438 4.564752 5.337448 4.536619 3.423790 16 17 18 19 16 H 0.000000 17 H 1.801793 0.000000 18 S 2.874451 3.184833 0.000000 19 O 3.869513 3.554167 1.409182 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): 1.5101956 0.7235109 0.6271429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8346822037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000015 -0.000097 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) = -0.119613370172E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-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 0.000039948 -0.000052465 -0.000118475 2 6 0.000057597 0.000050568 -0.000098503 3 6 -0.000193627 0.000158851 0.000072659 4 6 -0.000373511 0.000142452 0.000142553 5 6 -0.000450937 0.000034595 0.000226484 6 6 -0.000223388 -0.000054554 0.000098777 7 1 0.000024928 -0.000003192 -0.000020326 8 1 0.000020340 0.000012331 -0.000021164 9 1 -0.000054434 -0.000007016 0.000036775 10 1 -0.000020962 -0.000012184 0.000012843 11 8 0.001088078 -0.000288086 -0.000062039 12 6 -0.000481504 0.000228200 0.000156553 13 1 -0.000054592 0.000013038 0.000026306 14 1 -0.000038944 0.000026238 0.000006643 15 6 -0.000265929 0.000292576 0.000199387 16 1 -0.000033636 0.000030179 0.000020883 17 1 -0.000014663 0.000028809 0.000018484 18 16 0.000823694 -0.000491829 -0.000418374 19 8 0.000151541 -0.000108509 -0.000279466 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088078 RMS 0.000251354 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 = 0.000000025 at pt 45 Maximum DWI gradient std dev = 0.008569407 at pt 143 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.57989 # 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 -2.535321 -1.196622 -0.264991 2 6 0 -1.473120 -1.384444 0.542116 3 6 0 -0.612764 -0.270279 0.973834 4 6 0 -0.945648 1.082914 0.456762 5 6 0 -2.128306 1.201055 -0.411608 6 6 0 -2.874476 0.133601 -0.755209 7 1 0 -3.171560 -2.022885 -0.580402 8 1 0 -1.206152 -2.375209 0.910241 9 1 0 -2.366272 2.202526 -0.771629 10 1 0 -3.744106 0.221663 -1.403976 11 8 0 2.123648 1.068158 -0.529297 12 6 0 -0.201170 2.168260 0.730936 13 1 0 -0.422101 3.153019 0.343729 14 1 0 0.696435 2.148631 1.334655 15 6 0 0.433863 -0.501290 1.789281 16 1 0 1.067239 0.277732 2.188719 17 1 0 0.680020 -1.481866 2.169297 18 16 0 2.168579 -0.337728 -0.412914 19 8 0 1.830241 -1.452075 -1.205951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347208 0.000000 3 C 2.467595 1.472398 0.000000 4 C 2.871284 2.524553 1.486373 0.000000 5 C 2.436393 2.832607 2.526092 1.471973 0.000000 6 C 1.457680 2.439531 2.875422 2.467883 1.346956 7 H 1.089493 2.133624 3.469108 3.959341 3.392737 8 H 2.130007 1.090139 2.187895 3.497444 3.922667 9 H 3.440852 3.923009 3.498027 2.186470 1.090498 10 H 2.184028 3.394735 3.962485 3.469217 2.134201 11 O 5.187010 4.483293 3.396876 3.223834 4.255657 12 C 4.214566 3.778256 2.484931 1.344395 2.440235 13 H 4.873973 4.661820 3.486023 2.138274 2.700339 14 H 4.918723 4.221103 2.774044 2.145434 3.453476 15 C 3.676897 2.443760 1.346754 2.487641 3.782406 16 H 4.601397 3.453629 2.144452 2.774834 4.222053 17 H 4.042962 2.700597 2.137374 3.486211 4.663243 18 S 4.783958 3.907642 3.108615 3.531709 4.564107 19 O 4.473119 3.737981 3.480858 4.110515 4.831166 6 7 8 9 10 6 C 0.000000 7 H 2.183861 0.000000 8 H 3.442551 2.491782 0.000000 9 H 2.130491 4.305712 5.013005 0.000000 10 H 1.088535 2.458471 4.305874 2.494415 0.000000 11 O 5.089762 6.131589 5.001661 4.637337 5.992675 12 C 3.673559 5.301748 4.656743 2.635630 4.571596 13 H 4.042115 5.933256 5.612217 2.434597 4.762671 14 H 4.602096 6.002531 4.925961 3.717461 5.561628 15 C 4.221685 4.574901 2.640820 4.659360 5.308010 16 H 4.921850 5.561320 3.720337 4.925190 6.004968 17 H 4.878208 4.763215 2.437402 5.612815 5.936597 18 S 5.076586 5.602222 4.158230 5.210224 6.021209 19 O 4.985168 5.072982 3.814463 5.581707 5.823568 11 12 13 14 15 11 O 0.000000 12 C 2.864121 0.000000 13 H 3.404359 1.080967 0.000000 14 H 2.584313 1.081922 1.800515 0.000000 15 C 3.270221 2.941064 4.021973 2.701428 0.000000 16 H 3.021321 2.703348 3.726848 2.089781 1.080552 17 H 3.983603 4.021045 5.101914 3.725239 1.080063 18 S 1.411410 3.633742 4.412419 3.376860 2.808141 19 O 2.625932 4.580937 5.355506 4.550305 3.438789 16 17 18 19 16 H 0.000000 17 H 1.801805 0.000000 18 S 2.891407 3.192597 0.000000 19 O 3.885638 3.565977 1.408953 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): 1.5070964 0.7192528 0.6235786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4908256774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 0.000010 -0.000097 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) = -0.120828332400E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030816 -0.000043659 -0.000103432 2 6 0.000059789 0.000047639 -0.000100797 3 6 -0.000171597 0.000145141 0.000053419 4 6 -0.000341951 0.000129907 0.000121043 5 6 -0.000422476 0.000030800 0.000212795 6 6 -0.000218802 -0.000050279 0.000106547 7 1 0.000022293 -0.000001781 -0.000017705 8 1 0.000019625 0.000013106 -0.000021639 9 1 -0.000050529 -0.000008086 0.000035039 10 1 -0.000020890 -0.000011451 0.000014578 11 8 0.000993449 -0.000275353 -0.000032532 12 6 -0.000434354 0.000206646 0.000122052 13 1 -0.000049153 0.000011208 0.000021909 14 1 -0.000035315 0.000024049 0.000003544 15 6 -0.000233500 0.000267950 0.000162527 16 1 -0.000030957 0.000027245 0.000018049 17 1 -0.000011996 0.000026567 0.000014458 18 16 0.000754999 -0.000452647 -0.000351524 19 8 0.000140547 -0.000087001 -0.000258333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993449 RMS 0.000228942 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009518219 at pt 143 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.84560 # 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 -2.534480 -1.198117 -0.267577 2 6 0 -1.471587 -1.383324 0.539163 3 6 0 -0.617088 -0.266258 0.975212 4 6 0 -0.954638 1.086599 0.459929 5 6 0 -2.139634 1.202176 -0.405745 6 6 0 -2.880872 0.132293 -0.752367 7 1 0 -3.166109 -2.026541 -0.586529 8 1 0 -1.199496 -2.374035 0.903688 9 1 0 -2.383255 2.203817 -0.761455 10 1 0 -3.751888 0.218431 -1.399551 11 8 0 2.143653 1.063429 -0.529732 12 6 0 -0.212899 2.173715 0.734007 13 1 0 -0.438173 3.158598 0.349731 14 1 0 0.686581 2.155516 1.334965 15 6 0 0.427715 -0.494087 1.793585 16 1 0 1.058387 0.286873 2.193476 17 1 0 0.676540 -1.473907 2.173688 18 16 0 2.176228 -0.342679 -0.416254 19 8 0 1.833070 -1.453888 -1.211254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467647 1.472463 0.000000 4 C 2.871427 2.524685 1.486499 0.000000 5 C 2.436473 2.832658 2.526161 1.472062 0.000000 6 C 1.457738 2.439514 2.875429 2.467942 1.346934 7 H 1.089482 2.133616 3.469170 3.959459 3.392779 8 H 2.129982 1.090147 2.187931 3.497551 3.922724 9 H 3.440922 3.923051 3.498089 2.186527 1.090488 10 H 2.184046 3.394703 3.962499 3.469292 2.134190 11 O 5.202715 4.494340 3.413885 3.252595 4.287327 12 C 4.214518 3.778199 2.484958 1.344291 2.440335 13 H 4.874068 4.661854 3.486097 2.138237 2.700611 14 H 4.918356 4.220708 2.773799 2.145197 3.453464 15 C 3.676771 2.443699 1.346571 2.487591 3.782280 16 H 4.601160 3.453561 2.144140 2.774350 4.221502 17 H 4.043078 2.700801 2.137342 3.486244 4.663232 18 S 4.790057 3.911817 3.121639 3.551458 4.584033 19 O 4.475649 3.740279 3.492044 4.125317 4.846225 6 7 8 9 10 6 C 0.000000 7 H 2.183901 0.000000 8 H 3.442560 2.491800 0.000000 9 H 2.130474 4.305739 5.013055 0.000000 10 H 1.088548 2.458463 4.305868 2.494410 0.000000 11 O 5.114922 6.143672 5.004747 4.674086 6.018971 12 C 3.673526 5.301643 4.656629 2.635860 4.571614 13 H 4.042266 5.933286 5.612175 2.435094 4.762906 14 H 4.601858 6.002079 4.925456 3.717687 5.561464 15 C 4.221489 4.574815 2.640822 4.659235 5.307814 16 H 4.921346 5.561176 3.720487 4.924550 6.004439 17 H 4.878201 4.763418 2.437754 5.612759 5.936583 18 S 5.090464 5.604012 4.155017 5.233803 6.035253 19 O 4.994776 5.070503 3.810001 5.599868 5.832997 11 12 13 14 15 11 O 0.000000 12 C 2.895360 0.000000 13 H 3.439333 1.080930 0.000000 14 H 2.606302 1.081917 1.800535 0.000000 15 C 3.281479 2.941132 4.022012 2.701433 0.000000 16 H 3.032607 2.703034 3.726378 2.089763 1.080536 17 H 3.987352 4.021060 5.101911 3.725086 1.080018 18 S 1.411056 3.655580 4.436301 3.395114 2.821987 19 O 2.626369 4.596687 5.373103 4.563492 3.453302 16 17 18 19 16 H 0.000000 17 H 1.801817 0.000000 18 S 2.908023 3.199459 0.000000 19 O 3.901611 3.577121 1.408746 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): 1.5044320 0.7150257 0.6199870 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1549364261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000007 0.000005 -0.000098 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) = -0.121936112460E-01 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022660 -0.000035622 -0.000090248 2 6 0.000060306 0.000044844 -0.000101904 3 6 -0.000152118 0.000132199 0.000037092 4 6 -0.000312688 0.000118111 0.000101878 5 6 -0.000395386 0.000027423 0.000200518 6 6 -0.000213239 -0.000046616 0.000112459 7 1 0.000019875 -0.000000501 -0.000015434 8 1 0.000018678 0.000013931 -0.000021939 9 1 -0.000046772 -0.000009131 0.000033543 10 1 -0.000020520 -0.000010831 0.000016047 11 8 0.000905274 -0.000262282 -0.000006672 12 6 -0.000390147 0.000186410 0.000090973 13 1 -0.000044079 0.000009509 0.000018058 14 1 -0.000031885 0.000021900 0.000000481 15 6 -0.000205276 0.000244811 0.000131212 16 1 -0.000028505 0.000024436 0.000015468 17 1 -0.000009799 0.000024512 0.000011092 18 16 0.000692595 -0.000414998 -0.000294776 19 8 0.000131027 -0.000068106 -0.000237848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905274 RMS 0.000208582 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010658057 at pt 143 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.11132 # 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 -2.533798 -1.199551 -0.270031 2 6 0 -1.469897 -1.382175 0.535914 3 6 0 -0.621288 -0.262227 0.976248 4 6 0 -0.963634 1.090261 0.462849 5 6 0 -2.151269 1.203287 -0.399680 6 6 0 -2.887696 0.131017 -0.749094 7 1 0 -3.160861 -2.030100 -0.592413 8 1 0 -1.192443 -2.372827 0.896558 9 1 0 -2.400690 2.205067 -0.750916 10 1 0 -3.760369 0.215244 -1.394316 11 8 0 2.163631 1.058581 -0.529649 12 6 0 -0.224420 2.179103 0.736445 13 1 0 -0.454028 3.164045 0.354990 14 1 0 0.677049 2.162385 1.334451 15 6 0 0.421801 -0.486886 1.797405 16 1 0 1.049568 0.296032 2.198006 17 1 0 0.673429 -1.465978 2.177418 18 16 0 2.183928 -0.347687 -0.419304 19 8 0 1.835959 -1.455493 -1.216624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467688 1.472520 0.000000 4 C 2.871545 2.524794 1.486608 0.000000 5 C 2.436548 2.832705 2.526212 1.472144 0.000000 6 C 1.457791 2.439497 2.875421 2.467989 1.346914 7 H 1.089472 2.133609 3.469222 3.959551 3.392818 8 H 2.129962 1.090154 2.187967 3.497633 3.922775 9 H 3.440987 3.923087 3.498129 2.186584 1.090478 10 H 2.184065 3.394672 3.962497 3.469358 2.134182 11 O 5.218467 4.505024 3.430457 3.281134 4.319281 12 C 4.214443 3.778112 2.484976 1.344198 2.440439 13 H 4.874121 4.661849 3.486155 2.138202 2.700875 14 H 4.917979 4.220302 2.773577 2.144989 3.453471 15 C 3.676649 2.443650 1.346405 2.487542 3.782136 16 H 4.600923 3.453497 2.143853 2.773906 4.220952 17 H 4.043179 2.701001 2.137315 3.486270 4.663188 18 S 4.796342 3.915743 3.134343 3.571139 4.604328 19 O 4.478428 3.742385 3.502946 4.139953 4.861532 6 7 8 9 10 6 C 0.000000 7 H 2.183939 0.000000 8 H 3.442569 2.491820 0.000000 9 H 2.130461 4.305766 5.013097 0.000000 10 H 1.088561 2.458460 4.305863 2.494411 0.000000 11 O 5.140470 6.155819 5.007181 4.711307 6.045878 12 C 3.673489 5.301504 4.656477 2.636108 4.571632 13 H 4.042400 5.933267 5.612085 2.435602 4.763128 14 H 4.601632 6.001607 4.924926 3.717937 5.561313 15 C 4.221283 4.574736 2.640849 4.659078 5.307600 16 H 4.920841 5.561029 3.720644 4.923905 6.003899 17 H 4.878162 4.763610 2.438126 5.612657 5.936527 18 S 5.104830 5.606002 4.151213 5.257874 6.049976 19 O 5.004848 5.068335 3.805031 5.618343 5.843100 11 12 13 14 15 11 O 0.000000 12 C 2.925979 0.000000 13 H 3.473860 1.080896 0.000000 14 H 2.627390 1.081914 1.800556 0.000000 15 C 3.292055 2.941214 4.022056 2.701502 0.000000 16 H 3.043472 2.702807 3.725991 2.089921 1.080525 17 H 3.990277 4.021089 5.101912 3.725000 1.079976 18 S 1.410736 3.677032 4.459888 3.412741 2.835184 19 O 2.626761 4.611934 5.390190 4.576035 3.467336 16 17 18 19 16 H 0.000000 17 H 1.801828 0.000000 18 S 2.924288 3.205487 0.000000 19 O 3.917391 3.587633 1.408559 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): 1.5022086 0.7108294 0.6163730 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8272806078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 -0.000001 -0.000098 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) = -0.122946275523E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015368 -0.000028260 -0.000078675 2 6 0.000059430 0.000042146 -0.000102099 3 6 -0.000134919 0.000119971 0.000023271 4 6 -0.000285545 0.000107046 0.000084714 5 6 -0.000369622 0.000024435 0.000189572 6 6 -0.000206981 -0.000043472 0.000116927 7 1 0.000017651 0.000000672 -0.000013467 8 1 0.000017544 0.000014793 -0.000022112 9 1 -0.000043148 -0.000010180 0.000032271 10 1 -0.000019892 -0.000010315 0.000017315 11 8 0.000823054 -0.000248935 0.000015957 12 6 -0.000348586 0.000167347 0.000062741 13 1 -0.000039323 0.000007941 0.000014651 14 1 -0.000028686 0.000019796 -0.000002553 15 6 -0.000180781 0.000223060 0.000104720 16 1 -0.000026272 0.000021765 0.000013143 17 1 -0.000008009 0.000022620 0.000008295 18 16 0.000635890 -0.000379056 -0.000246437 19 8 0.000122827 -0.000051373 -0.000218235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823054 RMS 0.000190050 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012021750 at pt 191 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.37703 # 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 -2.533291 -1.200920 -0.272358 2 6 0 -1.468073 -1.381000 0.532370 3 6 0 -0.625370 -0.258202 0.976943 4 6 0 -0.972615 1.093888 0.465511 5 6 0 -2.163208 1.204386 -0.393389 6 6 0 -2.894954 0.129777 -0.745377 7 1 0 -3.155838 -2.033553 -0.598068 8 1 0 -1.185028 -2.371583 0.888851 9 1 0 -2.418576 2.206279 -0.739966 10 1 0 -3.769557 0.212111 -1.388247 11 8 0 2.183535 1.053633 -0.529019 12 6 0 -0.235673 2.184398 0.738186 13 1 0 -0.469603 3.169339 0.359458 14 1 0 0.667950 2.169182 1.332973 15 6 0 0.416100 -0.479709 1.800759 16 1 0 1.040786 0.305179 2.202300 17 1 0 0.670646 -1.458098 2.180525 18 16 0 2.191687 -0.352731 -0.422073 19 8 0 1.838924 -1.456883 -1.222050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467718 1.472572 0.000000 4 C 2.871638 2.524880 1.486704 0.000000 5 C 2.436618 2.832748 2.526246 1.472220 0.000000 6 C 1.457841 2.439482 2.875400 2.468026 1.346898 7 H 1.089463 2.133604 3.469264 3.959615 3.392853 8 H 2.129946 1.090160 2.188003 3.497689 3.922822 9 H 3.441050 3.923120 3.498147 2.186640 1.090467 10 H 2.184082 3.394643 3.962477 3.469414 2.134177 11 O 5.234245 4.515332 3.446560 3.309379 4.351471 12 C 4.214335 3.777993 2.484987 1.344115 2.440549 13 H 4.874132 4.661805 3.486200 2.138168 2.701132 14 H 4.917582 4.219875 2.773378 2.144807 3.453493 15 C 3.676529 2.443613 1.346253 2.487493 3.781969 16 H 4.600684 3.453438 2.143589 2.773496 4.220397 17 H 4.043264 2.701199 2.137292 3.486289 4.663108 18 S 4.802838 3.919456 3.146742 3.590726 4.624991 19 O 4.481483 3.744326 3.513566 4.154401 4.877099 6 7 8 9 10 6 C 0.000000 7 H 2.183976 0.000000 8 H 3.442579 2.491843 0.000000 9 H 2.130453 4.305794 5.013134 0.000000 10 H 1.088573 2.458462 4.305861 2.494419 0.000000 11 O 5.166369 6.168013 5.008960 4.748949 6.073363 12 C 3.673446 5.301325 4.656280 2.636377 4.571649 13 H 4.042515 5.933194 5.611944 2.436127 4.763336 14 H 4.601413 6.001104 4.924360 3.718212 5.561172 15 C 4.221061 4.574663 2.640905 4.658885 5.307362 16 H 4.920327 5.560879 3.720814 4.923241 6.003340 17 H 4.878089 4.763791 2.438525 5.612506 5.936424 18 S 5.119693 5.608222 4.146865 5.282434 6.065391 19 O 5.015407 5.066512 3.799588 5.637151 5.853906 11 12 13 14 15 11 O 0.000000 12 C 2.955842 0.000000 13 H 3.507812 1.080864 0.000000 14 H 2.647350 1.081913 1.800576 0.000000 15 C 3.301944 2.941315 4.022110 2.701643 0.000000 16 H 3.053877 2.702673 3.725689 2.090274 1.080517 17 H 3.992400 4.021135 5.101924 3.724985 1.079936 18 S 1.410448 3.698012 4.483105 3.429578 2.847774 19 O 2.627116 4.626597 5.406699 4.587774 3.480901 16 17 18 19 16 H 0.000000 17 H 1.801839 0.000000 18 S 2.940196 3.210751 0.000000 19 O 3.932946 3.597554 1.408388 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): 1.5004354 0.7066641 0.6127412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5081571724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000007 -0.000097 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) = -0.123867459547E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008807 -0.000021481 -0.000068461 2 6 0.000057423 0.000039505 -0.000101659 3 6 -0.000119740 0.000108413 0.000011606 4 6 -0.000260338 0.000096730 0.000069243 5 6 -0.000345122 0.000021824 0.000179867 6 6 -0.000200299 -0.000040802 0.000120301 7 1 0.000015604 0.000001743 -0.000011767 8 1 0.000016262 0.000015689 -0.000022200 9 1 -0.000039641 -0.000011246 0.000031213 10 1 -0.000019047 -0.000009894 0.000018456 11 8 0.000746442 -0.000235360 0.000035745 12 6 -0.000309477 0.000149313 0.000036892 13 1 -0.000034850 0.000006498 0.000011606 14 1 -0.000025773 0.000017746 -0.000005556 15 6 -0.000159597 0.000202634 0.000082394 16 1 -0.000024243 0.000019234 0.000011064 17 1 -0.000006572 0.000020867 0.000005989 18 16 0.000584337 -0.000344984 -0.000205105 19 8 0.000115823 -0.000036430 -0.000199628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746442 RMS 0.000173172 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 = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013643171 at pt 191 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.64274 # 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 -2.532976 -1.202220 -0.274559 2 6 0 -1.466135 -1.379802 0.528529 3 6 0 -0.629337 -0.254198 0.977296 4 6 0 -0.981557 1.097465 0.467899 5 6 0 -2.175452 1.205474 -0.386846 6 6 0 -2.902656 0.128578 -0.741196 7 1 0 -3.151065 -2.036888 -0.603503 8 1 0 -1.177285 -2.370307 0.880559 9 1 0 -2.436913 2.207457 -0.728553 10 1 0 -3.779467 0.209042 -1.381308 11 8 0 2.203314 1.048604 -0.527810 12 6 0 -0.246587 2.189565 0.739157 13 1 0 -0.484819 3.174454 0.363068 14 1 0 0.659400 2.175847 1.330378 15 6 0 0.410591 -0.472580 1.803665 16 1 0 1.032041 0.314277 2.206354 17 1 0 0.668146 -1.450289 2.183047 18 16 0 2.199511 -0.357793 -0.424567 19 8 0 1.841985 -1.458047 -1.227520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467737 1.472619 0.000000 4 C 2.871706 2.524944 1.486788 0.000000 5 C 2.436683 2.832789 2.526262 1.472291 0.000000 6 C 1.457888 2.439469 2.875363 2.468051 1.346883 7 H 1.089453 2.133600 3.469297 3.959651 3.392885 8 H 2.129935 1.090165 2.188041 3.497719 3.922864 9 H 3.441110 3.923148 3.498142 2.186696 1.090456 10 H 2.184101 3.394615 3.962439 3.469461 2.134173 11 O 5.250027 4.525247 3.462159 3.337249 4.383843 12 C 4.214191 3.777836 2.484992 1.344041 2.440664 13 H 4.874094 4.661717 3.486232 2.138135 2.701387 14 H 4.917156 4.219419 2.773198 2.144649 3.453530 15 C 3.676408 2.443588 1.346115 2.487446 3.781775 16 H 4.600439 3.453387 2.143344 2.773118 4.219826 17 H 4.043334 2.701399 2.137272 3.486302 4.662990 18 S 4.809572 3.922990 3.158849 3.610189 4.646023 19 O 4.484848 3.746129 3.523902 4.168630 4.892941 6 7 8 9 10 6 C 0.000000 7 H 2.184012 0.000000 8 H 3.442590 2.491870 0.000000 9 H 2.130449 4.305823 5.013165 0.000000 10 H 1.088584 2.458469 4.305861 2.494434 0.000000 11 O 5.192583 6.180240 5.010080 4.786956 6.101393 12 C 3.673393 5.301098 4.656032 2.636668 4.571661 13 H 4.042610 5.933061 5.611745 2.436676 4.763530 14 H 4.601193 6.000556 4.923745 3.718515 5.561034 15 C 4.220820 4.574594 2.640992 4.658648 5.307094 16 H 4.919795 5.560724 3.721001 4.922545 6.002750 17 H 4.877976 4.763962 2.438960 5.612300 5.936268 18 S 5.135067 5.610707 4.142018 5.307479 6.081515 19 O 5.026480 5.065076 3.793705 5.656311 5.865454 11 12 13 14 15 11 O 0.000000 12 C 2.984797 0.000000 13 H 3.541040 1.080834 0.000000 14 H 2.665935 1.081917 1.800595 0.000000 15 C 3.311139 2.941442 4.022181 2.701865 0.000000 16 H 3.063784 2.702640 3.725477 2.090846 1.080511 17 H 3.993739 4.021206 5.101951 3.725047 1.079898 18 S 1.410186 3.718424 4.505859 3.445446 2.859796 19 O 2.627441 4.640584 5.422550 4.598535 3.494011 16 17 18 19 16 H 0.000000 17 H 1.801848 0.000000 18 S 2.955742 3.215319 0.000000 19 O 3.948244 3.606927 1.408232 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): 1.4991253 0.7025300 0.6090970 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1979345699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 -0.000012 -0.000096 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) = -0.124707622378E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002863 -0.000015206 -0.000059384 2 6 0.000054498 0.000036886 -0.000100823 3 6 -0.000106322 0.000097475 0.000001746 4 6 -0.000236926 0.000087233 0.000055200 5 6 -0.000321818 0.000019594 0.000171342 6 6 -0.000193433 -0.000038579 0.000122885 7 1 0.000013703 0.000002726 -0.000010288 8 1 0.000014863 0.000016622 -0.000022245 9 1 -0.000036232 -0.000012341 0.000030360 10 1 -0.000018008 -0.000009567 0.000019528 11 8 0.000675205 -0.000221618 0.000053037 12 6 -0.000272708 0.000132168 0.000013070 13 1 -0.000030639 0.000005176 0.000008863 14 1 -0.000023203 0.000015749 -0.000008549 15 6 -0.000141355 0.000183476 0.000063660 16 1 -0.000022413 0.000016853 0.000009221 17 1 -0.000005434 0.000019230 0.000004104 18 16 0.000537449 -0.000312888 -0.000169607 19 8 0.000109908 -0.000022989 -0.000182121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675205 RMS 0.000157818 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015572639 at pt 191 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 6.90844 # 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 -2.532876 -1.203448 -0.276631 2 6 0 -1.464105 -1.378588 0.524385 3 6 0 -0.633191 -0.250236 0.977304 4 6 0 -0.990433 1.100974 0.469992 5 6 0 -2.187999 1.206550 -0.380023 6 6 0 -2.910815 0.127428 -0.736526 7 1 0 -3.146576 -2.040092 -0.608725 8 1 0 -1.169246 -2.369004 0.871667 9 1 0 -2.455695 2.208603 -0.716622 10 1 0 -3.790122 0.206054 -1.373451 11 8 0 2.222911 1.043518 -0.525988 12 6 0 -0.257083 2.194569 0.739270 13 1 0 -0.499585 3.179358 0.365739 14 1 0 0.651527 2.182314 1.326497 15 6 0 0.405251 -0.465530 1.806141 16 1 0 1.023331 0.323289 2.210168 17 1 0 0.665883 -1.442577 2.185022 18 16 0 2.207404 -0.362851 -0.426789 19 8 0 1.845160 -1.458968 -1.233025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467745 1.472662 0.000000 4 C 2.871747 2.524985 1.486860 0.000000 5 C 2.436744 2.832829 2.526260 1.472357 0.000000 6 C 1.457934 2.439458 2.875311 2.468065 1.346871 7 H 1.089444 2.133598 3.469320 3.959657 3.392914 8 H 2.129929 1.090169 2.188079 3.497722 3.922904 9 H 3.441169 3.923174 3.498113 2.186753 1.090445 10 H 2.184119 3.394588 3.962381 3.469499 2.134172 11 O 5.265790 4.534751 3.477212 3.364649 4.416335 12 C 4.214001 3.777635 2.484992 1.343973 2.440785 13 H 4.874002 4.661581 3.486255 2.138102 2.701643 14 H 4.916688 4.218922 2.773036 2.144511 3.453582 15 C 3.676282 2.443576 1.345988 2.487400 3.781549 16 H 4.600185 3.453344 2.143117 2.772770 4.219227 17 H 4.043387 2.701603 2.137254 3.486310 4.662829 18 S 4.816575 3.926376 3.170668 3.629485 4.667416 19 O 4.488561 3.747824 3.533951 4.182602 4.909070 6 7 8 9 10 6 C 0.000000 7 H 2.184047 0.000000 8 H 3.442604 2.491903 0.000000 9 H 2.130451 4.305853 5.013192 0.000000 10 H 1.088594 2.458481 4.305864 2.494459 0.000000 11 O 5.219070 6.192487 5.010536 4.825259 6.129936 12 C 3.673328 5.300813 4.655724 2.636989 4.571667 13 H 4.042684 5.932858 5.611482 2.437260 4.763712 14 H 4.600967 5.999949 4.923065 3.718851 5.560896 15 C 4.220551 4.574528 2.641116 4.658361 5.306786 16 H 4.919235 5.560563 3.721212 4.921801 6.002116 17 H 4.877820 4.764126 2.439440 5.612032 5.936050 18 S 5.150969 5.613496 4.136714 5.332998 6.098372 19 O 5.038102 5.064078 3.787418 5.675835 5.877791 11 12 13 14 15 11 O 0.000000 12 C 3.012668 0.000000 13 H 3.573371 1.080806 0.000000 14 H 2.682873 1.081923 1.800614 0.000000 15 C 3.319629 2.941603 4.022274 2.702181 0.000000 16 H 3.073153 2.702719 3.725362 2.091670 1.080507 17 H 3.994318 4.021305 5.101998 3.725198 1.079862 18 S 1.409948 3.738153 4.528039 3.460148 2.871284 19 O 2.627743 4.653784 5.437642 4.608128 3.506677 16 17 18 19 16 H 0.000000 17 H 1.801855 0.000000 18 S 2.970918 3.219263 0.000000 19 O 3.963258 3.615800 1.408087 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): 1.4982953 0.6984283 0.6054464 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8970874201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 -0.000018 -0.000095 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) = -0.125474243976E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002557 -0.000009377 -0.000051246 2 6 0.000050829 0.000034284 -0.000099791 3 6 -0.000094471 0.000087140 -0.000006599 4 6 -0.000215174 0.000078644 0.000042374 5 6 -0.000299620 0.000017742 0.000163928 6 6 -0.000186608 -0.000036785 0.000124953 7 1 0.000011929 0.000003614 -0.000009007 8 1 0.000013373 0.000017595 -0.000022284 9 1 -0.000032909 -0.000013470 0.000029706 10 1 -0.000016788 -0.000009327 0.000020589 11 8 0.000609168 -0.000207769 0.000068152 12 6 -0.000238228 0.000115762 -0.000009018 13 1 -0.000026675 0.000003974 0.000006372 14 1 -0.000021047 0.000013799 -0.000011552 15 6 -0.000125716 0.000165543 0.000048004 16 1 -0.000020766 0.000014622 0.000007592 17 1 -0.000004550 0.000017690 0.000002579 18 16 0.000494837 -0.000282847 -0.000138972 19 8 0.000104973 -0.000010835 -0.000165779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609168 RMS 0.000143894 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 = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017871639 at pt 287 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.17414 # 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 -2.533017 -1.204597 -0.278570 2 6 0 -1.462006 -1.377367 0.519931 3 6 0 -0.636934 -0.246337 0.976960 4 6 0 -0.999207 1.104394 0.471763 5 6 0 -2.200838 1.207614 -0.372895 6 6 0 -2.919445 0.126337 -0.731333 7 1 0 -3.142413 -2.043149 -0.613735 8 1 0 -1.160948 -2.367681 0.862156 9 1 0 -2.474906 2.209722 -0.704121 10 1 0 -3.801547 0.203166 -1.364617 11 8 0 2.242260 1.038404 -0.523514 12 6 0 -0.267072 2.199367 0.738428 13 1 0 -0.513793 3.184014 0.367373 14 1 0 0.644462 2.188510 1.321154 15 6 0 0.400059 -0.458591 1.808202 16 1 0 1.014654 0.332169 2.213742 17 1 0 0.663805 -1.434995 2.186487 18 16 0 2.215368 -0.367881 -0.428735 19 8 0 1.848473 -1.459628 -1.238555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467742 1.472701 0.000000 4 C 2.871761 2.525003 1.486923 0.000000 5 C 2.436802 2.832868 2.526239 1.472420 0.000000 6 C 1.457980 2.439449 2.875240 2.468066 1.346861 7 H 1.089436 2.133597 3.469333 3.959630 3.392938 8 H 2.129928 1.090172 2.188120 3.497695 3.922940 9 H 3.441227 3.923197 3.498057 2.186811 1.090433 10 H 2.184139 3.394563 3.962299 3.469526 2.134173 11 O 5.281508 4.543822 3.491667 3.391466 4.448870 12 C 4.213758 3.777384 2.484987 1.343911 2.440914 13 H 4.873850 4.661392 3.486269 2.138070 2.701902 14 H 4.916164 4.218370 2.772892 2.144393 3.453650 15 C 3.676150 2.443579 1.345871 2.487355 3.781282 16 H 4.599917 3.453310 2.142905 2.772446 4.218589 17 H 4.043422 2.701815 2.137237 3.486313 4.662617 18 S 4.823879 3.929646 3.182197 3.648560 4.689156 19 O 4.492668 3.749442 3.543703 4.196270 4.925492 6 7 8 9 10 6 C 0.000000 7 H 2.184082 0.000000 8 H 3.442621 2.491943 0.000000 9 H 2.130458 4.305886 5.013215 0.000000 10 H 1.088603 2.458498 4.305872 2.494493 0.000000 11 O 5.245784 6.204742 5.010322 4.863770 6.158951 12 C 3.673245 5.300459 4.655346 2.637344 4.571665 13 H 4.042735 5.932575 5.611144 2.437890 4.763881 14 H 4.600728 5.999264 4.922303 3.719227 5.560751 15 C 4.220246 4.574463 2.641282 4.658013 5.306429 16 H 4.918634 5.560393 3.721454 4.920992 6.001424 17 H 4.877613 4.764283 2.439975 5.611691 5.935762 18 S 5.167410 5.616634 4.130994 5.358969 6.115982 19 O 5.050307 5.063580 3.780763 5.695731 5.890968 11 12 13 14 15 11 O 0.000000 12 C 3.039256 0.000000 13 H 3.604601 1.080779 0.000000 14 H 2.697870 1.081935 1.800634 0.000000 15 C 3.327401 2.941805 4.022398 2.702609 0.000000 16 H 3.081940 2.702925 3.725352 2.092787 1.080505 17 H 3.994162 4.021441 5.102073 3.725448 1.079827 18 S 1.409733 3.757066 4.549513 3.473470 2.882267 19 O 2.628026 4.666073 5.451855 4.616348 3.518907 16 17 18 19 16 H 0.000000 17 H 1.801861 0.000000 18 S 2.985711 3.222649 0.000000 19 O 3.977958 3.624218 1.407953 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): 1.4979660 0.6943617 0.6017970 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6062349586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 -0.000025 -0.000093 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) = -0.126174483287E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007521 -0.000003937 -0.000043869 2 6 0.000046539 0.000031665 -0.000098758 3 6 -0.000083983 0.000077405 -0.000013671 4 6 -0.000194963 0.000071101 0.000030586 5 6 -0.000278476 0.000016304 0.000157621 6 6 -0.000179990 -0.000035414 0.000126689 7 1 0.000010258 0.000004409 -0.000007888 8 1 0.000011802 0.000018610 -0.000022337 9 1 -0.000029653 -0.000014632 0.000029235 10 1 -0.000015385 -0.000009181 0.000021689 11 8 0.000548200 -0.000193909 0.000081384 12 6 -0.000206032 0.000099919 -0.000029611 13 1 -0.000022953 0.000002888 0.000004092 14 1 -0.000019381 0.000011881 -0.000014596 15 6 -0.000112374 0.000148805 0.000034958 16 1 -0.000019296 0.000012543 0.000006163 17 1 -0.000003881 0.000016231 0.000001361 18 16 0.000456146 -0.000254931 -0.000112440 19 8 0.000100946 0.000000241 -0.000150607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548200 RMS 0.000131334 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 = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020620400 at pt 287 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.43983 # 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 -2.533430 -1.205661 -0.280366 2 6 0 -1.459866 -1.376149 0.515160 3 6 0 -0.640564 -0.242531 0.976258 4 6 0 -1.007837 1.107701 0.473181 5 6 0 -2.213955 1.208665 -0.365437 6 6 0 -2.928556 0.125314 -0.725583 7 1 0 -3.138627 -2.046038 -0.618527 8 1 0 -1.152434 -2.366350 0.852006 9 1 0 -2.494518 2.210817 -0.691000 10 1 0 -3.813767 0.200403 -1.354739 11 8 0 2.261283 1.033297 -0.520351 12 6 0 -0.276454 2.203909 0.736524 13 1 0 -0.527321 3.188378 0.367859 14 1 0 0.638347 2.194357 1.314164 15 6 0 0.394994 -0.451805 1.809863 16 1 0 1.006008 0.340864 2.217080 17 1 0 0.661860 -1.427583 2.187477 18 16 0 2.223402 -0.372856 -0.430399 19 8 0 1.851945 -1.460004 -1.244099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467725 1.472737 0.000000 4 C 2.871744 2.524996 1.486978 0.000000 5 C 2.436857 2.832907 2.526198 1.472479 0.000000 6 C 1.458025 2.439444 2.875149 2.468053 1.346852 7 H 1.089427 2.133597 3.469336 3.959566 3.392958 8 H 2.129934 1.090174 2.188163 3.497635 3.922975 9 H 3.441286 3.923219 3.497972 2.186870 1.090420 10 H 2.184160 3.394538 3.962191 3.469543 2.134176 11 O 5.297150 4.552434 3.505465 3.417570 4.481351 12 C 4.213451 3.777073 2.484978 1.343853 2.441053 13 H 4.873628 4.661142 3.486275 2.138038 2.702170 14 H 4.915569 4.217750 2.772763 2.144293 3.453733 15 C 3.676006 2.443598 1.345761 2.487310 3.780966 16 H 4.599630 3.453288 2.142706 2.772146 4.217894 17 H 4.043437 2.702038 2.137220 3.486311 4.662348 18 S 4.831513 3.932828 3.193425 3.667344 4.711217 19 O 4.497220 3.751015 3.553143 4.209574 4.942205 6 7 8 9 10 6 C 0.000000 7 H 2.184116 0.000000 8 H 3.442643 2.491993 0.000000 9 H 2.130471 4.305920 5.013234 0.000000 10 H 1.088611 2.458520 4.305884 2.494540 0.000000 11 O 5.272664 6.216990 5.009434 4.902378 6.188388 12 C 3.673141 5.300024 4.654884 2.637741 4.571652 13 H 4.042760 5.932200 5.610720 2.438580 4.764039 14 H 4.600468 5.998481 4.921436 3.719650 5.560595 15 C 4.219898 4.574399 2.641497 4.657590 5.306011 16 H 4.917980 5.560212 3.721734 4.920095 6.000654 17 H 4.877346 4.764436 2.440580 5.611266 5.935392 18 S 5.184398 5.620167 4.124905 5.385354 6.134365 19 O 5.063130 5.063653 3.773779 5.715994 5.905039 11 12 13 14 15 11 O 0.000000 12 C 3.064339 0.000000 13 H 3.634501 1.080753 0.000000 14 H 2.710613 1.081952 1.800654 0.000000 15 C 3.334436 2.942060 4.022558 2.703167 0.000000 16 H 3.090098 2.703274 3.725460 2.094246 1.080504 17 H 3.993296 4.021621 5.102182 3.725812 1.079793 18 S 1.409537 3.775011 4.570129 3.485180 2.892764 19 O 2.628293 4.677308 5.465050 4.622974 3.530703 16 17 18 19 16 H 0.000000 17 H 1.801865 0.000000 18 S 3.000099 3.225544 0.000000 19 O 3.992305 3.632227 1.407828 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): 1.4981614 0.6903347 0.5981584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3261693084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 -0.000031 -0.000090 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) = -0.126815289939E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012062 0.000001133 -0.000037105 2 6 0.000041692 0.000029037 -0.000097850 3 6 -0.000074694 0.000068286 -0.000019691 4 6 -0.000176186 0.000064770 0.000019700 5 6 -0.000258301 0.000015290 0.000152393 6 6 -0.000173727 -0.000034435 0.000128265 7 1 0.000008676 0.000005101 -0.000006916 8 1 0.000010171 0.000019657 -0.000022427 9 1 -0.000026446 -0.000015817 0.000028941 10 1 -0.000013792 -0.000009123 0.000022871 11 8 0.000492160 -0.000180145 0.000093021 12 6 -0.000176163 0.000084448 -0.000048909 13 1 -0.000019478 0.000001915 0.000001996 14 1 -0.000018287 0.000009971 -0.000017717 15 6 -0.000101054 0.000133229 0.000024110 16 1 -0.000017984 0.000010625 0.000004906 17 1 -0.000003384 0.000014837 0.000000404 18 16 0.000421116 -0.000229153 -0.000089374 19 8 0.000097743 0.000010375 -0.000136620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492160 RMS 0.000120093 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 = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023911383 at pt 287 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.70550 # 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 -2.534148 -1.206631 -0.282007 2 6 0 -1.457711 -1.374946 0.510066 3 6 0 -0.644076 -0.238849 0.975186 4 6 0 -1.016272 1.110869 0.474211 5 6 0 -2.227320 1.209701 -0.357628 6 6 0 -2.938157 0.124374 -0.719241 7 1 0 -3.135275 -2.048737 -0.623086 8 1 0 -1.143752 -2.365027 0.841199 9 1 0 -2.514482 2.211891 -0.677219 10 1 0 -3.826799 0.197792 -1.343752 11 8 0 2.279888 1.028237 -0.516461 12 6 0 -0.285120 2.208142 0.733448 13 1 0 -0.540032 3.192403 0.367080 14 1 0 0.633323 2.199764 1.305343 15 6 0 0.390037 -0.445220 1.811137 16 1 0 0.997396 0.349314 2.220182 17 1 0 0.659996 -1.420390 2.188029 18 16 0 2.231495 -0.377744 -0.431771 19 8 0 1.855597 -1.460072 -1.249644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467693 1.472772 0.000000 4 C 2.871693 2.524962 1.487025 0.000000 5 C 2.436909 2.832948 2.526134 1.472536 0.000000 6 C 1.458071 2.439442 2.875034 2.468024 1.346844 7 H 1.089417 2.133599 3.469328 3.959463 3.392974 8 H 2.129947 1.090174 2.188209 3.497539 3.923007 9 H 3.441347 3.923240 3.497854 2.186932 1.090405 10 H 2.184183 3.394514 3.962052 3.469548 2.134182 11 O 5.312678 4.560559 3.518534 3.442809 4.513655 12 C 4.213070 3.776691 2.484965 1.343799 2.441204 13 H 4.873327 4.660822 3.486274 2.138005 2.702452 14 H 4.914884 4.217042 2.772650 2.144210 3.453835 15 C 3.675848 2.443635 1.345658 2.487266 3.780591 16 H 4.599317 3.453277 2.142518 2.771866 4.217128 17 H 4.043431 2.702279 2.137203 3.486305 4.662011 18 S 4.839508 3.935951 3.204330 3.685751 4.733551 19 O 4.502267 3.752577 3.562249 4.222445 4.959192 6 7 8 9 10 6 C 0.000000 7 H 2.184150 0.000000 8 H 3.442670 2.492054 0.000000 9 H 2.130492 4.305957 5.013249 0.000000 10 H 1.088618 2.458549 4.305902 2.494601 0.000000 11 O 5.299631 6.229216 5.007872 4.940938 6.218173 12 C 3.673011 5.299490 4.654324 2.638191 4.571626 13 H 4.042759 5.931717 5.610195 2.439347 4.764187 14 H 4.600180 5.997577 4.920441 3.720130 5.560421 15 C 4.219494 4.574334 2.641770 4.657079 5.305516 16 H 4.917254 5.560017 3.722063 4.919086 5.999787 17 H 4.877010 4.764585 2.441270 5.610742 5.934925 18 S 5.201929 5.624147 4.118499 5.412092 6.153526 19 O 5.076600 5.064375 3.766518 5.736599 5.920050 11 12 13 14 15 11 O 0.000000 12 C 3.087671 0.000000 13 H 3.662814 1.080729 0.000000 14 H 2.720776 1.081975 1.800675 0.000000 15 C 3.340707 2.942377 4.022764 2.703878 0.000000 16 H 3.097569 2.703788 3.725698 2.096103 1.080503 17 H 3.991753 4.021853 5.102331 3.726307 1.079760 18 S 1.409360 3.791819 4.589713 3.495035 2.902785 19 O 2.628547 4.687335 5.477075 4.627776 3.542057 16 17 18 19 16 H 0.000000 17 H 1.801867 0.000000 18 S 3.014045 3.228014 0.000000 19 O 4.006254 3.639867 1.407710 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): 1.4989066 0.6863547 0.5945424 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0578774829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 -0.000038 -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) = -0.127403475331E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-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 -0.000016230 0.000005850 -0.000030808 2 6 0.000036382 0.000026416 -0.000097168 3 6 -0.000066502 0.000059783 -0.000024844 4 6 -0.000158699 0.000059834 0.000009633 5 6 -0.000239033 0.000014706 0.000148241 6 6 -0.000167899 -0.000033804 0.000129771 7 1 0.000007170 0.000005680 -0.000006066 8 1 0.000008489 0.000020721 -0.000022560 9 1 -0.000023298 -0.000016996 0.000028814 10 1 -0.000011999 -0.000009144 0.000024162 11 8 0.000440896 -0.000166527 0.000103322 12 6 -0.000148704 0.000069127 -0.000067086 13 1 -0.000016252 0.000001041 0.000000048 14 1 -0.000017836 0.000008050 -0.000020944 15 6 -0.000091470 0.000118793 0.000015085 16 1 -0.000016810 0.000008871 0.000003800 17 1 -0.000003033 0.000013494 -0.000000334 18 16 0.000389549 -0.000205547 -0.000069220 19 8 0.000095279 0.000019652 -0.000123846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440896 RMS 0.000110138 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 = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027840030 at pt 287 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.97116 # 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 -2.535206 -1.207500 -0.283477 2 6 0 -1.455577 -1.373775 0.504650 3 6 0 -0.647465 -0.235326 0.973737 4 6 0 -1.024455 1.113866 0.474817 5 6 0 -2.240890 1.210722 -0.349457 6 6 0 -2.948244 0.123530 -0.712276 7 1 0 -3.132423 -2.051219 -0.627393 8 1 0 -1.134964 -2.363726 0.829730 9 1 0 -2.534725 2.212948 -0.662750 10 1 0 -3.840648 0.195366 -1.331596 11 8 0 2.297971 1.023269 -0.511811 12 6 0 -0.292957 2.212007 0.729092 13 1 0 -0.551781 3.196034 0.364916 14 1 0 0.629525 2.204639 1.294519 15 6 0 0.385177 -0.438890 1.812034 16 1 0 0.988832 0.357451 2.223042 17 1 0 0.658163 -1.413472 2.188176 18 16 0 2.239632 -0.382507 -0.432841 19 8 0 1.859446 -1.459805 -1.255170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467645 1.472804 0.000000 4 C 2.871606 2.524899 1.487065 0.000000 5 C 2.436959 2.832991 2.526044 1.472591 0.000000 6 C 1.458119 2.439444 2.874891 2.467979 1.346838 7 H 1.089408 2.133603 3.469308 3.959313 3.392984 8 H 2.129968 1.090171 2.188259 3.497403 3.923039 9 H 3.441411 3.923259 3.497697 2.186997 1.090389 10 H 2.184208 3.394490 3.961877 3.469541 2.134190 11 O 5.328045 4.568165 3.530795 3.467010 4.545631 12 C 4.212600 3.776227 2.484948 1.343748 2.441369 13 H 4.872935 4.660422 3.486267 2.137972 2.702755 14 H 4.914090 4.216229 2.772550 2.144142 3.453956 15 C 3.675672 2.443694 1.345560 2.487220 3.780144 16 H 4.598972 3.453281 2.142339 2.771602 4.216269 17 H 4.043401 2.702541 2.137184 3.486293 4.661596 18 S 4.847886 3.939044 3.214881 3.703680 4.756092 19 O 4.507861 3.754164 3.570992 4.234800 4.976423 6 7 8 9 10 6 C 0.000000 7 H 2.184184 0.000000 8 H 3.442704 2.492129 0.000000 9 H 2.130521 4.305997 5.013260 0.000000 10 H 1.088624 2.458583 4.305927 2.494679 0.000000 11 O 5.326584 6.241395 5.005648 4.979264 6.248209 12 C 3.672850 5.298841 4.653648 2.638702 4.571584 13 H 4.042729 5.931109 5.609554 2.440210 4.764326 14 H 4.599856 5.996526 4.919289 3.720679 5.560225 15 C 4.219023 4.574267 2.642110 4.656461 5.304930 16 H 4.916439 5.559803 3.722450 4.917938 5.998799 17 H 4.876594 4.764734 2.442061 5.610101 5.934345 18 S 5.219983 5.628626 4.111839 5.439093 6.173451 19 O 5.090734 5.065830 3.759040 5.757501 5.936034 11 12 13 14 15 11 O 0.000000 12 C 3.108995 0.000000 13 H 3.689262 1.080705 0.000000 14 H 2.728035 1.082006 1.800698 0.000000 15 C 3.346184 2.942769 4.023023 2.704768 0.000000 16 H 3.104285 2.704487 3.726080 2.098418 1.080502 17 H 3.989563 4.022146 5.102528 3.726952 1.079729 18 S 1.409200 3.807309 4.608076 3.502790 2.912327 19 O 2.628791 4.695992 5.487763 4.630526 3.552954 16 17 18 19 16 H 0.000000 17 H 1.801868 0.000000 18 S 3.027500 3.230119 0.000000 19 O 4.019745 3.647172 1.407600 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): 1.5002264 0.6824322 0.5909640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8025360789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 -0.000045 -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) = -0.127945740545E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-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 -0.000020027 0.000010205 -0.000024875 2 6 0.000030637 0.000023809 -0.000096782 3 6 -0.000059271 0.000051939 -0.000029286 4 6 -0.000142378 0.000056469 0.000000320 5 6 -0.000220610 0.000014549 0.000145120 6 6 -0.000162589 -0.000033445 0.000131311 7 1 0.000005731 0.000006130 -0.000005318 8 1 0.000006774 0.000021763 -0.000022731 9 1 -0.000020201 -0.000018132 0.000028825 10 1 -0.000010004 -0.000009227 0.000025581 11 8 0.000394217 -0.000153171 0.000112547 12 6 -0.000123754 0.000053743 -0.000084286 13 1 -0.000013280 0.000000255 -0.000001775 14 1 -0.000018086 0.000006083 -0.000024298 15 6 -0.000083378 0.000105470 0.000007540 16 1 -0.000015753 0.000007293 0.000002826 17 1 -0.000002791 0.000012191 -0.000000895 18 16 0.000361273 -0.000184091 -0.000051555 19 8 0.000093492 0.000028167 -0.000112268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394217 RMS 0.000101444 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 = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032498018 at pt 287 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 8.23681 # 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 -2.536636 -1.208257 -0.284756 2 6 0 -1.453500 -1.372650 0.498920 3 6 0 -0.650722 -0.232003 0.971905 4 6 0 -1.032322 1.116662 0.474964 5 6 0 -2.254603 1.211725 -0.340923 6 6 0 -2.958799 0.122799 -0.704666 7 1 0 -3.130140 -2.053457 -0.631420 8 1 0 -1.126147 -2.362467 0.817612 9 1 0 -2.555146 2.213992 -0.647590 10 1 0 -3.855293 0.193157 -1.318229 11 8 0 2.315412 1.018443 -0.506380 12 6 0 -0.299858 2.215442 0.723361 13 1 0 -0.562424 3.199219 0.361260 14 1 0 0.627074 2.208882 1.281549 15 6 0 0.380407 -0.432874 1.812560 16 1 0 0.980337 0.365202 2.225650 17 1 0 0.656313 -1.406891 2.187948 18 16 0 2.247790 -0.387108 -0.433598 19 8 0 1.863508 -1.459181 -1.260658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467578 1.472835 0.000000 4 C 2.871477 2.524805 1.487099 0.000000 5 C 2.437008 2.833037 2.525926 1.472643 0.000000 6 C 1.458169 2.439450 2.874716 2.467914 1.346834 7 H 1.089397 2.133610 3.469274 3.959113 3.392988 8 H 2.129999 1.090166 2.188313 3.497220 3.923069 9 H 3.441479 3.923278 3.497497 2.187065 1.090371 10 H 2.184236 3.394466 3.961660 3.469520 2.134202 11 O 5.343190 4.575221 3.542159 3.489987 4.577092 12 C 4.212029 3.775668 2.484928 1.343698 2.441552 13 H 4.872442 4.659931 3.486253 2.137938 2.703084 14 H 4.913167 4.215290 2.772464 2.144090 3.454099 15 C 3.675472 2.443777 1.345466 2.487173 3.779613 16 H 4.598588 3.453301 2.142168 2.771352 4.215298 17 H 4.043346 2.702831 2.137163 3.486276 4.661091 18 S 4.856663 3.942135 3.225038 3.721014 4.778745 19 O 4.514047 3.755815 3.579338 4.246550 4.993846 6 7 8 9 10 6 C 0.000000 7 H 2.184219 0.000000 8 H 3.442745 2.492222 0.000000 9 H 2.130559 4.306042 5.013266 0.000000 10 H 1.088629 2.458624 4.305958 2.494777 0.000000 11 O 5.353391 6.253499 5.002783 5.017132 6.278360 12 C 3.672653 5.298059 4.652837 2.639286 4.571525 13 H 4.042669 5.930361 5.608778 2.441187 4.764460 14 H 4.599487 5.995302 4.917952 3.721307 5.560001 15 C 4.218471 4.574196 2.642528 4.655718 5.304236 16 H 4.915517 5.559567 3.722905 4.916622 5.997666 17 H 4.876085 4.764884 2.442972 5.609326 5.933635 18 S 5.238517 5.633648 4.105000 5.466234 6.194103 19 O 5.105530 5.068100 3.751422 5.778630 5.953002 11 12 13 14 15 11 O 0.000000 12 C 3.128051 0.000000 13 H 3.713559 1.080682 0.000000 14 H 2.732090 1.082045 1.800723 0.000000 15 C 3.350828 2.943246 4.023345 2.705863 0.000000 16 H 3.110167 2.705395 3.726622 2.101256 1.080502 17 H 3.986760 4.022509 5.102779 3.727764 1.079698 18 S 1.409058 3.821300 4.625024 3.508221 2.921376 19 O 2.629026 4.703121 5.496950 4.631012 3.563364 16 17 18 19 16 H 0.000000 17 H 1.801867 0.000000 18 S 3.040396 3.231913 0.000000 19 O 4.032705 3.654168 1.407495 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): 1.5021413 0.6785807 0.5874409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5614719412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -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) = -0.128448660649E-01 A.U. after 13 cycles NFock= 12 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=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-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 -0.000023480 0.000014152 -0.000019175 2 6 0.000024506 0.000021240 -0.000096728 3 6 -0.000052905 0.000044793 -0.000033164 4 6 -0.000127067 0.000054795 -0.000008305 5 6 -0.000202986 0.000014790 0.000142978 6 6 -0.000157835 -0.000033225 0.000132922 7 1 0.000004358 0.000006440 -0.000004655 8 1 0.000005048 0.000022726 -0.000022924 9 1 -0.000017180 -0.000019170 0.000028944 10 1 -0.000007813 -0.000009347 0.000027124 11 8 0.000351895 -0.000140190 0.000120933 12 6 -0.000101410 0.000038114 -0.000100614 13 1 -0.000010580 -0.000000463 -0.000003494 14 1 -0.000019059 0.000004050 -0.000027768 15 6 -0.000076523 0.000093218 0.000001162 16 1 -0.000014789 0.000005899 0.000001964 17 1 -0.000002637 0.000010925 -0.000001312 18 16 0.000336146 -0.000164731 -0.000036002 19 8 0.000092310 0.000035982 -0.000101887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351895 RMS 0.000093989 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 = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037931475 at pt 382 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 8.50244 # 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 -2.538469 -1.208893 -0.285821 2 6 0 -1.451521 -1.371589 0.492899 3 6 0 -0.653834 -0.228916 0.969689 4 6 0 -1.039808 1.119224 0.474621 5 6 0 -2.268379 1.212710 -0.332041 6 6 0 -2.969786 0.122196 -0.696404 7 1 0 -3.128496 -2.055423 -0.635131 8 1 0 -1.117387 -2.361269 0.804880 9 1 0 -2.575614 2.215027 -0.631762 10 1 0 -3.870689 0.191200 -1.303636 11 8 0 2.332082 1.013813 -0.500155 12 6 0 -0.305727 2.218389 0.716187 13 1 0 -0.571827 3.201904 0.356029 14 1 0 0.626057 2.212400 1.266339 15 6 0 0.375730 -0.427233 1.812721 16 1 0 0.971948 0.372492 2.227987 17 1 0 0.654410 -1.400709 2.187376 18 16 0 2.255939 -0.391505 -0.434032 19 8 0 1.867790 -1.458181 -1.266083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.467490 1.472866 0.000000 4 C 2.871304 2.524676 1.487128 0.000000 5 C 2.437056 2.833087 2.525775 1.472695 0.000000 6 C 1.458221 2.439460 2.874504 2.467829 1.346830 7 H 1.089387 2.133619 3.469226 3.958858 3.392987 8 H 2.130041 1.090158 2.188372 3.496987 3.923098 9 H 3.441552 3.923297 3.497247 2.187137 1.090351 10 H 2.184266 3.394440 3.961396 3.469484 2.134216 11 O 5.358043 4.581697 3.552536 3.511544 4.607826 12 C 4.211343 3.775002 2.484903 1.343648 2.441756 13 H 4.871836 4.659338 3.486235 2.137902 2.703446 14 H 4.912094 4.214203 2.772390 2.144051 3.454266 15 C 3.675245 2.443887 1.345375 2.487124 3.778985 16 H 4.598156 3.453339 2.142002 2.771112 4.214194 17 H 4.043263 2.703155 2.137139 3.486254 4.660485 18 S 4.865844 3.945253 3.234756 3.737633 4.801392 19 O 4.520860 3.757570 3.587248 4.257603 5.011385 6 7 8 9 10 6 C 0.000000 7 H 2.184255 0.000000 8 H 3.442794 2.492335 0.000000 9 H 2.130608 4.306092 5.013267 0.000000 10 H 1.088632 2.458671 4.305997 2.494897 0.000000 11 O 5.379897 6.265488 4.999313 5.054277 6.308458 12 C 3.672416 5.297127 4.651873 2.639955 4.571447 13 H 4.042576 5.929456 5.607851 2.442298 4.764590 14 H 4.599064 5.993878 4.916400 3.722028 5.559743 15 C 4.217825 4.574121 2.643035 4.654832 5.303415 16 H 4.914466 5.559304 3.723440 4.915109 5.996362 17 H 4.875471 4.765037 2.444021 5.608399 5.932779 18 S 5.257464 5.639256 4.098073 5.493361 6.215411 19 O 5.120963 5.071259 3.743759 5.799884 5.970930 11 12 13 14 15 11 O 0.000000 12 C 3.144603 0.000000 13 H 3.735436 1.080660 0.000000 14 H 2.732697 1.082093 1.800752 0.000000 15 C 3.354598 2.943821 4.023736 2.707186 0.000000 16 H 3.115127 2.706534 3.727337 2.104677 1.080501 17 H 3.983381 4.022950 5.103091 3.728762 1.079669 18 S 1.408932 3.833625 4.640372 3.511139 2.929908 19 O 2.629251 4.708580 5.504486 4.629062 3.573252 16 17 18 19 16 H 0.000000 17 H 1.801866 0.000000 18 S 3.052650 3.233445 0.000000 19 O 4.045049 3.660870 1.407397 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): 1.5046642 0.6748163 0.5839930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3360684888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 -0.000059 -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) = -0.128918621184E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-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 -0.000026611 0.000017648 -0.000013634 2 6 0.000018037 0.000018726 -0.000096974 3 6 -0.000047303 0.000038372 -0.000036613 4 6 -0.000112621 0.000054835 -0.000016267 5 6 -0.000186179 0.000015371 0.000141685 6 6 -0.000153628 -0.000032990 0.000134618 7 1 0.000003050 0.000006599 -0.000004047 8 1 0.000003347 0.000023538 -0.000023113 9 1 -0.000014269 -0.000020041 0.000029123 10 1 -0.000005462 -0.000009468 0.000028763 11 8 0.000313670 -0.000127715 0.000128695 12 6 -0.000081754 0.000022141 -0.000116130 13 1 -0.000008161 -0.000001137 -0.000005119 14 1 -0.000020712 0.000001942 -0.000031306 15 6 -0.000070669 0.000081993 -0.000004333 16 1 -0.000013886 0.000004703 0.000001200 17 1 -0.000002544 0.000009693 -0.000001623 18 16 0.000314021 -0.000147355 -0.000022241 19 8 0.000091677 0.000043144 -0.000092686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314021 RMS 0.000087740 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 = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044295326 at pt 50 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 8.76806 # 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 -2.540726 -1.209399 -0.286652 2 6 0 -1.449683 -1.370606 0.486619 3 6 0 -0.656790 -0.226104 0.967095 4 6 0 -1.046849 1.121525 0.473769 5 6 0 -2.282121 1.213676 -0.322843 6 6 0 -2.981148 0.121737 -0.687503 7 1 0 -3.127554 -2.057091 -0.638488 8 1 0 -1.108785 -2.360149 0.791596 9 1 0 -2.595972 2.216057 -0.615322 10 1 0 -3.886755 0.189526 -1.287838 11 8 0 2.347855 1.009427 -0.493145 12 6 0 -0.310495 2.220794 0.707540 13 1 0 -0.579886 3.204046 0.349180 14 1 0 0.626517 2.215108 1.248861 15 6 0 0.371156 -0.422023 1.812517 16 1 0 0.963716 0.379252 2.230022 17 1 0 0.652430 -1.394987 2.186481 18 16 0 2.264043 -0.395661 -0.434140 19 8 0 1.872291 -1.456792 -1.271418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467380 1.472895 0.000000 4 C 2.871083 2.524511 1.487152 0.000000 5 C 2.437104 2.833142 2.525590 1.472745 0.000000 6 C 1.458278 2.439474 2.874252 2.467720 1.346828 7 H 1.089375 2.133631 3.469162 3.958541 3.392979 8 H 2.130094 1.090146 2.188436 3.496700 3.923126 9 H 3.441631 3.923315 3.496944 2.187213 1.090328 10 H 2.184298 3.394412 3.961079 3.469431 2.134233 11 O 5.372528 4.587569 3.561843 3.531501 4.637607 12 C 4.210531 3.774216 2.484874 1.343599 2.441984 13 H 4.871106 4.658635 3.486210 2.137866 2.703848 14 H 4.910853 4.212952 2.772325 2.144025 3.454460 15 C 3.674987 2.444027 1.345287 2.487072 3.778247 16 H 4.597671 3.453397 2.141841 2.770878 4.212937 17 H 4.043152 2.703517 2.137112 3.486225 4.659766 18 S 4.875421 3.948427 3.243990 3.753419 4.823894 19 O 4.528321 3.759473 3.594688 4.267877 5.028949 6 7 8 9 10 6 C 0.000000 7 H 2.184291 0.000000 8 H 3.442853 2.492471 0.000000 9 H 2.130668 4.306148 5.013263 0.000000 10 H 1.088634 2.458725 4.306043 2.495041 0.000000 11 O 5.405926 6.277321 4.995295 5.090414 6.338308 12 C 3.672134 5.296028 4.650739 2.640718 4.571348 13 H 4.042450 5.928378 5.606759 2.443561 4.764720 14 H 4.598581 5.992230 4.914606 3.722850 5.559447 15 C 4.217074 4.574040 2.643641 4.653785 5.302452 16 H 4.913269 5.559012 3.724064 4.913371 5.994866 17 H 4.874743 4.765198 2.445224 5.607304 5.931760 18 S 5.276734 5.645478 4.091163 5.520294 6.237273 19 O 5.136981 5.075372 3.736161 5.821139 5.989762 11 12 13 14 15 11 O 0.000000 12 C 3.158462 0.000000 13 H 3.754668 1.080638 0.000000 14 H 2.729699 1.082151 1.800786 0.000000 15 C 3.357449 2.944504 4.024204 2.708760 0.000000 16 H 3.119070 2.707922 3.728235 2.108731 1.080501 17 H 3.979456 4.023477 5.103468 3.729959 1.079640 18 S 1.408822 3.844154 4.653968 3.511424 2.937887 19 O 2.629469 4.712268 5.510256 4.624566 3.582570 16 17 18 19 16 H 0.000000 17 H 1.801866 0.000000 18 S 3.064164 3.234749 0.000000 19 O 4.056680 3.667280 1.407303 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): 1.5077970 0.6711567 0.5806411 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1276195104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 -0.000065 -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) = -0.129361706323E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-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 -0.000029471 0.000020630 -0.000008177 2 6 0.000011327 0.000016310 -0.000097457 3 6 -0.000042406 0.000032680 -0.000039745 4 6 -0.000098943 0.000056437 -0.000023592 5 6 -0.000170221 0.000016193 0.000141060 6 6 -0.000149964 -0.000032548 0.000136416 7 1 0.000001813 0.000006605 -0.000003477 8 1 0.000001703 0.000024117 -0.000023259 9 1 -0.000011508 -0.000020673 0.000029294 10 1 -0.000003016 -0.000009548 0.000030438 11 8 0.000279243 -0.000115938 0.000136003 12 6 -0.000064801 0.000005882 -0.000130829 13 1 -0.000006026 -0.000001792 -0.000006670 14 1 -0.000022934 -0.000000224 -0.000034815 15 6 -0.000065565 0.000071727 -0.000009218 16 1 -0.000013010 0.000003705 0.000000514 17 1 -0.000002497 0.000008502 -0.000001858 18 16 0.000294749 -0.000131782 -0.000010016 19 8 0.000091527 0.000049717 -0.000084613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294749 RMS 0.000082652 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 = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051105610 at pt 101 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.03367 # 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 -2.543422 -1.209767 -0.287223 2 6 0 -1.448031 -1.369713 0.480130 3 6 0 -0.659579 -0.223595 0.964136 4 6 0 -1.053393 1.123544 0.472399 5 6 0 -2.295723 1.214623 -0.313377 6 6 0 -2.992812 0.121433 -0.677996 7 1 0 -3.127366 -2.058441 -0.641446 8 1 0 -1.100449 -2.359124 0.777854 9 1 0 -2.616048 2.217087 -0.598360 10 1 0 -3.903382 0.188160 -1.270898 11 8 0 2.362618 1.005329 -0.485376 12 6 0 -0.314129 2.222620 0.697439 13 1 0 -0.586537 3.205614 0.340719 14 1 0 0.628438 2.216945 1.229168 15 6 0 0.366708 -0.417293 1.811943 16 1 0 0.955706 0.385424 2.231713 17 1 0 0.650362 -1.389776 2.185279 18 16 0 2.272066 -0.399545 -0.433924 19 8 0 1.877005 -1.455013 -1.276639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467245 1.472924 0.000000 4 C 2.870811 2.524309 1.487171 0.000000 5 C 2.437152 2.833201 2.525366 1.472794 0.000000 6 C 1.458338 2.439492 2.873955 2.467586 1.346827 7 H 1.089362 2.133646 3.469081 3.958162 3.392964 8 H 2.130160 1.090131 2.188504 3.496354 3.923153 9 H 3.441717 3.923333 3.496583 2.187293 1.090302 10 H 2.184333 3.394381 3.960704 3.469361 2.134254 11 O 5.386570 4.592828 3.570016 3.549709 4.666211 12 C 4.209583 3.773303 2.484840 1.343547 2.442236 13 H 4.870247 4.657814 3.486181 2.137828 2.704293 14 H 4.909429 4.211520 2.772267 2.144010 3.454680 15 C 3.674694 2.444199 1.345200 2.487015 3.777390 16 H 4.597126 3.453477 2.141682 2.770647 4.211513 17 H 4.043010 2.703922 2.137082 3.486190 4.658927 18 S 4.885376 3.951688 3.252702 3.768275 4.846108 19 O 4.536437 3.761566 3.601628 4.277303 5.046433 6 7 8 9 10 6 C 0.000000 7 H 2.184329 0.000000 8 H 3.442920 2.492632 0.000000 9 H 2.130741 4.306210 5.013254 0.000000 10 H 1.088634 2.458786 4.306097 2.495212 0.000000 11 O 5.431298 6.288955 4.990803 5.125255 6.367697 12 C 3.671804 5.294751 4.649423 2.641582 4.571227 13 H 4.042290 5.927118 5.605488 2.444989 4.764850 14 H 4.598032 5.990341 4.912549 3.723782 5.559109 15 C 4.216207 4.573952 2.644352 4.652564 5.301335 16 H 4.911913 5.558686 3.724785 4.911388 5.993157 17 H 4.873892 4.765367 2.446594 5.606028 5.930568 18 S 5.296218 5.652332 4.084386 5.546842 6.259559 19 O 5.153511 5.080484 3.728752 5.842252 6.009403 11 12 13 14 15 11 O 0.000000 12 C 3.169515 0.000000 13 H 3.771101 1.080617 0.000000 14 H 2.723059 1.082220 1.800825 0.000000 15 C 3.359343 2.945301 4.024752 2.710598 0.000000 16 H 3.121899 2.709569 3.729322 2.113450 1.080500 17 H 3.975015 4.024092 5.103914 3.731363 1.079613 18 S 1.408728 3.852808 4.665710 3.509046 2.945271 19 O 2.629676 4.714132 5.514194 4.617495 3.591267 16 17 18 19 16 H 0.000000 17 H 1.801868 0.000000 18 S 3.074833 3.235847 0.000000 19 O 4.067497 3.673389 1.407216 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): 1.5115284 0.6676184 0.5774046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9371573296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -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) = -0.129783548522E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032122 0.000023041 -0.000002744 2 6 0.000004452 0.000014021 -0.000098044 3 6 -0.000038144 0.000027714 -0.000042677 4 6 -0.000085993 0.000059269 -0.000030310 5 6 -0.000155193 0.000017128 0.000140844 6 6 -0.000146771 -0.000031715 0.000138263 7 1 0.000000655 0.000006465 -0.000002920 8 1 0.000000162 0.000024388 -0.000023323 9 1 -0.000008964 -0.000020999 0.000029397 10 1 -0.000000565 -0.000009543 0.000032076 11 8 0.000248315 -0.000104989 0.000142950 12 6 -0.000050477 -0.000010440 -0.000144642 13 1 -0.000004182 -0.000002443 -0.000008135 14 1 -0.000025532 -0.000002409 -0.000038155 15 6 -0.000060981 0.000062335 -0.000013727 16 1 -0.000012132 0.000002910 -0.000000104 17 1 -0.000002473 0.000007364 -0.000002055 18 16 0.000278152 -0.000117792 0.000000951 19 8 0.000091793 0.000055695 -0.000077644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278152 RMS 0.000078646 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 = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058129608 at pt 101 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.29927 # 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 -2.546561 -1.209995 -0.287515 2 6 0 -1.446607 -1.368921 0.473489 3 6 0 -0.662193 -0.221409 0.960832 4 6 0 -1.059403 1.125269 0.470516 5 6 0 -2.309079 1.215553 -0.303708 6 6 0 -3.004695 0.121294 -0.667936 7 1 0 -3.127971 -2.059460 -0.643959 8 1 0 -1.092485 -2.358203 0.763767 9 1 0 -2.635669 2.218122 -0.580996 10 1 0 -3.920439 0.187121 -1.252913 11 8 0 2.376285 1.001549 -0.476894 12 6 0 -0.316643 2.223845 0.685952 13 1 0 -0.591774 3.206594 0.330709 14 1 0 0.631743 2.217875 1.207396 15 6 0 0.362415 -0.413075 1.810992 16 1 0 0.947990 0.390968 2.233006 17 1 0 0.648216 -1.385112 2.183777 18 16 0 2.279974 -0.403133 -0.433394 19 8 0 1.881920 -1.452853 -1.281724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467086 1.472953 0.000000 4 C 2.870489 2.524068 1.487187 0.000000 5 C 2.437200 2.833267 2.525105 1.472842 0.000000 6 C 1.458403 2.439515 2.873612 2.467428 1.346828 7 H 1.089349 2.133664 3.468984 3.957718 3.392944 8 H 2.130237 1.090111 2.188578 3.495950 3.923179 9 H 3.441810 3.923351 3.496162 2.187377 1.090273 10 H 2.184369 3.394345 3.960269 3.469273 2.134279 11 O 5.400112 4.597484 3.577015 3.566069 4.693445 12 C 4.208495 3.772258 2.484800 1.343494 2.442515 13 H 4.869255 4.656872 3.486146 2.137787 2.704785 14 H 4.907817 4.209900 2.772214 2.144004 3.454927 15 C 3.674364 2.444405 1.345113 2.486955 3.776409 16 H 4.596520 3.453578 2.141523 2.770414 4.209912 17 H 4.042839 2.704372 2.137047 3.486149 4.657965 18 S 4.895686 3.955071 3.260864 3.782130 4.867891 19 O 4.545203 3.763895 3.608050 4.285842 5.063731 6 7 8 9 10 6 C 0.000000 7 H 2.184368 0.000000 8 H 3.442997 2.492818 0.000000 9 H 2.130827 4.306279 5.013238 0.000000 10 H 1.088632 2.458853 4.306158 2.495410 0.000000 11 O 5.455850 6.300359 4.985934 5.158544 6.396424 12 C 3.671425 5.293292 4.647919 2.642550 4.571082 13 H 4.042097 5.925672 5.604035 2.446587 4.764985 14 H 4.597413 5.988202 4.910220 3.724826 5.558727 15 C 4.215219 4.573857 2.645173 4.651162 5.300056 16 H 4.910388 5.558326 3.725606 4.909146 5.991226 17 H 4.872914 4.765546 2.448137 5.604566 5.929196 18 S 5.315803 5.659825 4.077863 5.572819 6.282128 19 O 5.170462 5.086622 3.721663 5.863078 6.029736 11 12 13 14 15 11 O 0.000000 12 C 3.177748 0.000000 13 H 3.784683 1.080596 0.000000 14 H 2.712878 1.082301 1.800872 0.000000 15 C 3.360246 2.946215 4.025384 2.712704 0.000000 16 H 3.123523 2.711478 3.730597 2.118839 1.080499 17 H 3.970081 4.024799 5.104429 3.732975 1.079587 18 S 1.408651 3.859582 4.675566 3.504074 2.952015 19 O 2.629874 4.714185 5.516298 4.607917 3.599295 16 17 18 19 16 H 0.000000 17 H 1.801873 0.000000 18 S 3.084553 3.236742 0.000000 19 O 4.077404 3.679172 1.407133 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): 1.5158340 0.6642147 0.5742989 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7652602928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 -0.000078 -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) = -0.130189156836E-01 A.U. after 14 cycles NFock= 13 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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034645 0.000024854 0.000002680 2 6 -0.000002485 0.000011895 -0.000098571 3 6 -0.000034478 0.000023424 -0.000045493 4 6 -0.000073799 0.000062836 -0.000036458 5 6 -0.000141201 0.000018034 0.000140739 6 6 -0.000143959 -0.000030351 0.000140088 7 1 -0.000000419 0.000006202 -0.000002348 8 1 -0.000001243 0.000024304 -0.000023267 9 1 -0.000006690 -0.000020978 0.000029375 10 1 0.000001786 -0.000009417 0.000033594 11 8 0.000220595 -0.000095087 0.000149554 12 6 -0.000038638 -0.000026416 -0.000157403 13 1 -0.000002615 -0.000003104 -0.000009505 14 1 -0.000028270 -0.000004538 -0.000041155 15 6 -0.000056689 0.000053728 -0.000018071 16 1 -0.000011223 0.000002311 -0.000000670 17 1 -0.000002452 0.000006288 -0.000002245 18 16 0.000263991 -0.000105127 0.000010813 19 8 0.000092434 0.000061143 -0.000071655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263991 RMS 0.000075609 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064841129 at pt 101 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.56489 # 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 -2.550141 -1.210080 -0.287506 2 6 0 -1.445449 -1.368232 0.466762 3 6 0 -0.664630 -0.219555 0.957207 4 6 0 -1.064867 1.126697 0.468143 5 6 0 -2.322094 1.216468 -0.293907 6 6 0 -3.016711 0.121324 -0.657391 7 1 0 -3.129393 -2.060146 -0.645983 8 1 0 -1.084993 -2.357394 0.749464 9 1 0 -2.654679 2.219166 -0.563365 10 1 0 -3.937786 0.186417 -1.234012 11 8 0 2.388815 0.998103 -0.467761 12 6 0 -0.318097 2.224472 0.673196 13 1 0 -0.595649 3.206991 0.319266 14 1 0 0.636293 2.217895 1.183756 15 6 0 0.358314 -0.409386 1.809646 16 1 0 0.940647 0.395864 2.233839 17 1 0 0.646016 -1.381012 2.181966 18 16 0 2.287741 -0.406416 -0.432566 19 8 0 1.887021 -1.450329 -1.286658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466901 1.472982 0.000000 4 C 2.870117 2.523790 1.487201 0.000000 5 C 2.437249 2.833337 2.524805 1.472889 0.000000 6 C 1.458472 2.439541 2.873223 2.467244 1.346830 7 H 1.089335 2.133685 3.468869 3.957210 3.392917 8 H 2.130327 1.090087 2.188657 3.495488 3.923205 9 H 3.441911 3.923369 3.495682 2.187465 1.090240 10 H 2.184408 3.394305 3.959774 3.469168 2.134306 11 O 5.413118 4.601571 3.582841 3.580554 4.719171 12 C 4.207269 3.771083 2.484756 1.343437 2.442820 13 H 4.868133 4.655812 3.486107 2.137744 2.705323 14 H 4.906015 4.208093 2.772163 2.144006 3.455199 15 C 3.673998 2.444644 1.345028 2.486890 3.775304 16 H 4.595850 3.453701 2.141364 2.770177 4.208132 17 H 4.042639 2.704869 2.137010 3.486103 4.656880 18 S 4.906325 3.958610 3.268468 3.794956 4.889127 19 O 4.554605 3.766508 3.613953 4.293487 5.080749 6 7 8 9 10 6 C 0.000000 7 H 2.184408 0.000000 8 H 3.443083 2.493031 0.000000 9 H 2.130926 4.306354 5.013216 0.000000 10 H 1.088627 2.458927 4.306226 2.495636 0.000000 11 O 5.479453 6.311519 4.980797 5.190084 6.424318 12 C 3.670995 5.291651 4.646229 2.643621 4.570915 13 H 4.041872 5.924043 5.602402 2.448354 4.765125 14 H 4.596724 5.985815 4.907617 3.725981 5.558301 15 C 4.214109 4.573754 2.646102 4.649580 5.298614 16 H 4.908692 5.557930 3.726529 4.906643 5.989070 17 H 4.871810 4.765736 2.449853 5.602920 5.927646 18 S 5.335379 5.667956 4.071713 5.598063 6.304836 19 O 5.187741 5.093796 3.715027 5.883484 6.050627 11 12 13 14 15 11 O 0.000000 12 C 3.183259 0.000000 13 H 3.795474 1.080576 0.000000 14 H 2.699395 1.082393 1.800926 0.000000 15 C 3.360140 2.947245 4.026097 2.715072 0.000000 16 H 3.123863 2.713641 3.732054 2.124877 1.080499 17 H 3.964667 4.025595 5.105012 3.734789 1.079561 18 S 1.408590 3.864540 4.683578 3.496682 2.958076 19 O 2.630059 4.712509 5.516636 4.595991 3.606606 16 17 18 19 16 H 0.000000 17 H 1.801884 0.000000 18 S 3.093223 3.237418 0.000000 19 O 4.086312 3.684596 1.407056 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): 1.5206778 0.6609534 0.5713336 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6119187398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\DA endo TS IRC.chk" B after Tr= -0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 -0.000083 -0.000042 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) = -0.130582744233E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037111 0.000026080 0.000008113 2 6 -0.000009393 0.000009969 -0.000098861 3 6 -0.000031378 0.000019731 -0.000048262 4 6 -0.000062491 0.000066537 -0.000042072 5 6 -0.000128340 0.000018774 0.000140438 6 6 -0.000141426 -0.000028377 0.000141821 7 1 -0.000001399 0.000005845 -0.000001750 8 1 -0.000002489 0.000023851 -0.000023067 9 1 -0.000004717 -0.000020605 0.000029167 10 1 0.000003950 -0.000009151 0.000034902 11 8 0.000195835 -0.000086362 0.000155733 12 6 -0.000029071 -0.000041514 -0.000168876 13 1 -0.000001319 -0.000003758 -0.000010760 14 1 -0.000030883 -0.000006529 -0.000043640 15 6 -0.000052483 0.000045817 -0.000022425 16 1 -0.000010267 0.000001875 -0.000001201 17 1 -0.000002424 0.000005297 -0.000002450 18 16 0.000252017 -0.000093542 0.000019727 19 8 0.000093389 0.000066063 -0.000066538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252017 RMS 0.000073386 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070762461 at pt 101 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 9.83051 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00765 -9.83051 2 -0.00761 -9.56489 3 -0.00757 -9.29927 4 -0.00753 -9.03367 5 -0.00748 -8.76806 6 -0.00744 -8.50244 7 -0.00739 -8.23681 8 -0.00733 -7.97116 9 -0.00727 -7.70550 10 -0.00721 -7.43983 11 -0.00714 -7.17414 12 -0.00706 -6.90844 13 -0.00698 -6.64274 14 -0.00689 -6.37703 15 -0.00679 -6.11132 16 -0.00667 -5.84560 17 -0.00655 -5.57989 18 -0.00642 -5.31417 19 -0.00627 -5.04846 20 -0.00611 -4.78274 21 -0.00594 -4.51703 22 -0.00574 -4.25131 23 -0.00553 -3.98560 24 -0.00529 -3.71988 25 -0.00503 -3.45417 26 -0.00474 -3.18845 27 -0.00442 -2.92274 28 -0.00407 -2.65702 29 -0.00369 -2.39131 30 -0.00327 -2.12559 31 -0.00282 -1.85988 32 -0.00235 -1.59417 33 -0.00185 -1.32845 34 -0.00135 -1.06274 35 -0.00087 -0.79704 36 -0.00045 -0.53135 37 -0.00013 -0.26569 38 0.00000 0.00000 39 -0.00017 0.26569 40 -0.00080 0.53131 41 -0.00205 0.79697 42 -0.00414 1.06266 43 -0.00719 1.32837 44 -0.01123 1.59409 45 -0.01618 1.85981 46 -0.02182 2.12554 47 -0.02788 2.39126 48 -0.03408 2.65699 49 -0.04011 2.92270 50 -0.04567 3.18836 51 -0.05050 3.45389 52 -0.05441 3.71906 53 -0.05739 3.98358 54 -0.05961 4.24790 55 -0.06130 4.51239 56 -0.06261 4.77692 57 -0.06369 5.04183 58 -0.06461 5.30712 59 -0.06541 5.57258 60 -0.06613 5.83810 61 -0.06676 6.10364 62 -0.06732 6.36920 63 -0.06783 6.63478 64 -0.06828 6.90038 65 -0.06869 7.16600 66 -0.06907 7.43165 67 -0.06940 7.69732 68 -0.06971 7.96301 69 -0.06999 8.22871 70 -0.07024 8.49442 71 -0.07047 8.76015 72 -0.07067 9.02587 73 -0.07085 9.29161 74 -0.07101 9.55735 75 -0.07115 9.82309 76 -0.07127 10.08883 77 -0.07138 10.35457 78 -0.07147 10.62030 79 -0.07155 10.88603 80 -0.07161 11.15175 81 -0.07167 11.41747 82 -0.07172 11.68319 83 -0.07176 11.94891 84 -0.07180 12.21464 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550141 -1.210080 -0.287506 2 6 0 -1.445449 -1.368232 0.466762 3 6 0 -0.664630 -0.219555 0.957207 4 6 0 -1.064867 1.126697 0.468143 5 6 0 -2.322094 1.216468 -0.293907 6 6 0 -3.016711 0.121324 -0.657391 7 1 0 -3.129393 -2.060146 -0.645983 8 1 0 -1.084993 -2.357394 0.749464 9 1 0 -2.654679 2.219166 -0.563365 10 1 0 -3.937786 0.186417 -1.234012 11 8 0 2.388815 0.998103 -0.467761 12 6 0 -0.318097 2.224472 0.673196 13 1 0 -0.595649 3.206991 0.319266 14 1 0 0.636293 2.217895 1.183756 15 6 0 0.358314 -0.409386 1.809646 16 1 0 0.940647 0.395864 2.233839 17 1 0 0.646016 -1.381012 2.181966 18 16 0 2.287741 -0.406416 -0.432566 19 8 0 1.887021 -1.450329 -1.286658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466901 1.472982 0.000000 4 C 2.870117 2.523790 1.487201 0.000000 5 C 2.437249 2.833337 2.524805 1.472889 0.000000 6 C 1.458472 2.439541 2.873223 2.467244 1.346830 7 H 1.089335 2.133685 3.468869 3.957210 3.392917 8 H 2.130327 1.090087 2.188657 3.495488 3.923205 9 H 3.441911 3.923369 3.495682 2.187465 1.090240 10 H 2.184408 3.394305 3.959774 3.469168 2.134306 11 O 5.413118 4.601571 3.582841 3.580554 4.719171 12 C 4.207269 3.771083 2.484756 1.343437 2.442820 13 H 4.868133 4.655812 3.486107 2.137744 2.705323 14 H 4.906015 4.208093 2.772163 2.144006 3.455199 15 C 3.673998 2.444644 1.345028 2.486890 3.775304 16 H 4.595850 3.453701 2.141364 2.770177 4.208132 17 H 4.042639 2.704869 2.137010 3.486103 4.656880 18 S 4.906325 3.958610 3.268468 3.794956 4.889127 19 O 4.554605 3.766508 3.613953 4.293487 5.080749 6 7 8 9 10 6 C 0.000000 7 H 2.184408 0.000000 8 H 3.443083 2.493031 0.000000 9 H 2.130926 4.306354 5.013216 0.000000 10 H 1.088627 2.458927 4.306226 2.495636 0.000000 11 O 5.479453 6.311519 4.980797 5.190084 6.424318 12 C 3.670995 5.291651 4.646229 2.643621 4.570915 13 H 4.041872 5.924043 5.602402 2.448354 4.765125 14 H 4.596724 5.985815 4.907617 3.725981 5.558301 15 C 4.214109 4.573754 2.646102 4.649580 5.298614 16 H 4.908692 5.557930 3.726529 4.906643 5.989070 17 H 4.871810 4.765736 2.449853 5.602920 5.927646 18 S 5.335379 5.667956 4.071713 5.598063 6.304836 19 O 5.187741 5.093796 3.715027 5.883484 6.050627 11 12 13 14 15 11 O 0.000000 12 C 3.183259 0.000000 13 H 3.795474 1.080576 0.000000 14 H 2.699395 1.082393 1.800926 0.000000 15 C 3.360140 2.947245 4.026097 2.715072 0.000000 16 H 3.123863 2.713641 3.732054 2.124877 1.080499 17 H 3.964667 4.025595 5.105012 3.734789 1.079561 18 S 1.408590 3.864540 4.683578 3.496682 2.958076 19 O 2.630059 4.712509 5.516636 4.595991 3.606606 16 17 18 19 16 H 0.000000 17 H 1.801884 0.000000 18 S 3.093223 3.237418 0.000000 19 O 4.086312 3.684596 1.407056 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): 1.5206778 0.6609534 0.5713336 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18659 -1.11843 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60557 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43999 -0.42682 Alpha occ. eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03973 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22046 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110235 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194932 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901486 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.984097 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148146 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155991 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 0.853630 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843952 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849569 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850885 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.582264 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.317296 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843924 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834798 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.428338 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834479 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839113 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.855094 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 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.571773 Mulliken charges: 1 1 C -0.110235 2 C -0.194932 3 C 0.098514 4 C 0.015903 5 C -0.148146 6 C -0.155991 7 H 0.146370 8 H 0.156048 9 H 0.150431 10 H 0.149115 11 O -0.582264 12 C -0.317296 13 H 0.156076 14 H 0.165202 15 C -0.428338 16 H 0.165521 17 H 0.160887 18 S 1.144906 19 O -0.571773 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036136 2 C -0.038884 3 C 0.098514 4 C 0.015903 5 C 0.002285 6 C -0.006876 11 O -0.582264 12 C 0.003982 15 C -0.101930 18 S 1.144906 19 O -0.571773 APT charges: 1 1 C -0.110235 2 C -0.194932 3 C 0.098514 4 C 0.015903 5 C -0.148146 6 C -0.155991 7 H 0.146370 8 H 0.156048 9 H 0.150431 10 H 0.149115 11 O -0.582264 12 C -0.317296 13 H 0.156076 14 H 0.165202 15 C -0.428338 16 H 0.165521 17 H 0.160887 18 S 1.144906 19 O -0.571773 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036136 2 C -0.038884 3 C 0.098514 4 C 0.015903 5 C 0.002285 6 C -0.006876 11 O -0.582264 12 C 0.003982 15 C -0.101930 18 S 1.144906 19 O -0.571773 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.2629 Z= 1.4869 Tot= 1.5154 N-N= 3.286119187398D+02 E-N=-5.858641346753D+02 KE=-3.419243524305D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.540 17.861 120.046 34.991 10.026 44.921 This type of calculation cannot be archived. TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 4 minutes 10.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 24 16:59:56 2017.