Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16572. 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 sym break 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 -2.71846 -1.13987 -0.45089 C -1.56516 -1.55533 0.12475 C -0.58444 -0.60622 0.64637 C -0.88543 0.81555 0.51368 C -2.13056 1.19722 -0.14339 C -3.01052 0.27123 -0.59287 H -3.45753 -1.8494 -0.82346 H -1.33632 -2.61443 0.23618 H -2.32818 2.26468 -0.24813 H -3.94752 0.55239 -1.06829 O 3.2546 -0.65162 -0.16756 C 0.04285 1.766 0.8505 H -0.06682 2.8054 0.56374 H 0.86732 1.59355 1.5327 C 0.63194 -1.04376 1.10589 H 1.24714 -0.46789 1.78948 H 0.8903 -2.09487 1.12605 S 1.98364 -0.16868 -0.60383 O 1.4594 1.18667 -0.55383 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 -2.718457 -1.139867 -0.450894 2 6 0 -1.565159 -1.555331 0.124748 3 6 0 -0.584440 -0.606216 0.646373 4 6 0 -0.885428 0.815550 0.513683 5 6 0 -2.130563 1.197224 -0.143391 6 6 0 -3.010525 0.271227 -0.592873 7 1 0 -3.457525 -1.849399 -0.823455 8 1 0 -1.336315 -2.614426 0.236183 9 1 0 -2.328180 2.264681 -0.248125 10 1 0 -3.947515 0.552391 -1.068290 11 8 0 3.254602 -0.651617 -0.167561 12 6 0 0.042848 1.765995 0.850495 13 1 0 -0.066822 2.805399 0.563742 14 1 0 0.867318 1.593552 1.532700 15 6 0 0.631939 -1.043759 1.105891 16 1 0 1.247138 -0.467886 1.789482 17 1 0 0.890296 -2.094866 1.126046 18 16 0 1.983642 -0.168677 -0.603834 19 8 0 1.459403 1.186671 -0.553829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354279 0.000000 3 C 2.458212 1.461069 0.000000 4 C 2.848519 2.496874 1.459321 0.000000 5 C 2.429439 2.822789 2.503322 1.458692 0.000000 6 C 1.447981 2.437289 2.862084 2.456988 1.354193 7 H 1.090165 2.136964 3.458398 3.937712 3.391936 8 H 2.134646 1.089252 2.183227 3.470597 3.911979 9 H 3.432838 3.913276 3.476033 2.182170 1.090636 10 H 2.180711 3.397271 3.948761 3.456627 2.138355 11 O 5.999675 4.912458 3.924639 4.444831 5.693751 12 C 4.214552 3.760798 2.462223 1.370578 2.456629 13 H 4.860636 4.631813 3.451648 2.152236 2.710220 14 H 4.925851 4.220751 2.780675 2.171590 3.457405 15 C 3.695669 2.459997 1.371925 2.471870 3.770163 16 H 4.603997 3.444255 2.163449 2.796911 4.232901 17 H 4.052390 2.706096 2.149654 3.463915 4.644881 18 S 4.803783 3.879127 2.889551 3.232508 4.359401 19 O 4.783084 4.138480 2.971906 2.602988 3.613368 6 7 8 9 10 6 C 0.000000 7 H 2.179457 0.000000 8 H 3.437631 2.491512 0.000000 9 H 2.135019 4.304890 5.002403 0.000000 10 H 1.087669 2.463459 4.306825 2.495366 0.000000 11 O 6.346995 6.849637 5.009206 6.299106 7.357407 12 C 3.693336 5.303376 4.633310 2.660343 4.591031 13 H 4.052798 5.923540 5.576147 2.462772 4.774867 14 H 4.615655 6.009130 4.923823 3.719269 5.570618 15 C 4.228774 4.592945 2.664097 4.641276 5.314711 16 H 4.934531 5.556066 3.700622 4.939804 6.015999 17 H 4.875396 4.771201 2.453486 5.590401 5.935276 18 S 5.013516 5.699066 4.208258 4.963826 5.992853 19 O 4.562874 5.785032 4.784192 3.949854 5.468249 11 12 13 14 15 11 O 0.000000 12 C 4.146884 0.000000 13 H 4.849497 1.083797 0.000000 14 H 3.691991 1.083924 1.811096 0.000000 15 C 2.941737 2.882182 3.949457 2.681973 0.000000 16 H 2.809570 2.705963 3.734076 2.111807 1.085079 17 H 3.057177 3.962366 5.024426 3.710839 1.082580 18 S 1.427902 3.102372 3.796415 2.986035 2.348623 19 O 2.598316 2.077106 2.489700 2.206744 2.900721 16 17 18 19 16 H 0.000000 17 H 1.792916 0.000000 18 S 2.521889 2.810355 0.000000 19 O 2.876408 3.730194 1.454062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0113153 0.6909576 0.5920010 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3220160632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372776543060E-02 A.U. after 21 cycles NFock= 20 Conv=0.69D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.54D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.79D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16869 -1.10169 -1.08050 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84893 -0.77591 -0.74770 -0.71678 Alpha occ. eigenvalues -- -0.63687 -0.61354 -0.59376 -0.56142 -0.54491 Alpha occ. eigenvalues -- -0.54016 -0.53153 -0.51860 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45782 -0.44367 -0.43623 -0.42759 Alpha occ. eigenvalues -- -0.40141 -0.38038 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03884 -0.01312 0.02281 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08865 0.10090 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16548 0.17956 0.18548 0.18984 0.20313 Alpha virt. eigenvalues -- 0.20567 0.20983 0.21085 0.21235 0.21968 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23446 0.27917 0.28858 Alpha virt. eigenvalues -- 0.29448 0.29981 0.33102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055018 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259877 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795361 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142785 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069684 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221219 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 0.858730 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839398 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856687 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845505 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.633241 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.088853 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 0.852261 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852391 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.543578 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.821395 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823289 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801793 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 6.638935 Mulliken charges: 1 1 C -0.055018 2 C -0.259877 3 C 0.204639 4 C -0.142785 5 C -0.069684 6 C -0.221219 7 H 0.141270 8 H 0.160602 9 H 0.143313 10 H 0.154495 11 O -0.633241 12 C -0.088853 13 H 0.147739 14 H 0.147609 15 C -0.543578 16 H 0.178605 17 H 0.176711 18 S 1.198207 19 O -0.638935 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086252 2 C -0.099274 3 C 0.204639 4 C -0.142785 5 C 0.073629 6 C -0.066724 11 O -0.633241 12 C 0.206495 15 C -0.188263 18 S 1.198207 19 O -0.638935 APT charges: 1 1 C -0.055018 2 C -0.259877 3 C 0.204639 4 C -0.142785 5 C -0.069684 6 C -0.221219 7 H 0.141270 8 H 0.160602 9 H 0.143313 10 H 0.154495 11 O -0.633241 12 C -0.088853 13 H 0.147739 14 H 0.147609 15 C -0.543578 16 H 0.178605 17 H 0.176711 18 S 1.198207 19 O -0.638935 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086252 2 C -0.099274 3 C 0.204639 4 C -0.142785 5 C 0.073629 6 C -0.066724 11 O -0.633241 12 C 0.206495 15 C -0.188263 18 S 1.198207 19 O -0.638935 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8228 Y= 0.5598 Z= -0.3802 Tot= 2.9028 N-N= 3.373220160632D+02 E-N=-6.031608971654D+02 KE=-3.430466700214D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.287 -14.939 106.621 18.785 -1.837 37.937 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001245 0.000000375 0.000001115 2 6 -0.000004425 0.000003150 0.000003113 3 6 0.000018761 -0.000005639 0.000025215 4 6 -0.000013810 -0.000001226 -0.000014937 5 6 0.000006749 -0.000009807 -0.000010636 6 6 -0.000002615 -0.000000732 0.000006483 7 1 0.000004380 0.000000032 -0.000006820 8 1 -0.000000099 0.000000067 0.000004436 9 1 -0.000000411 0.000000442 0.000001830 10 1 -0.000002005 0.000000927 0.000004525 11 8 0.000002122 0.000003672 -0.000006263 12 6 0.000052466 0.000021236 -0.000014347 13 1 -0.000004972 -0.000002527 -0.000005197 14 1 -0.000012144 -0.000017145 0.000011063 15 6 -0.000005821 0.000010666 -0.000043378 16 1 0.000002243 -0.000000707 0.000000206 17 1 -0.000006573 -0.000007684 0.000000341 18 16 -0.000012272 0.000021189 0.000041440 19 8 -0.000022820 -0.000016288 0.000001811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052466 RMS 0.000014035 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 0.2693 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 -2.765654 -1.140002 -0.433361 2 6 0 -1.613636 -1.555172 0.141717 3 6 0 -0.631803 -0.606405 0.667679 4 6 0 -0.934249 0.819831 0.535219 5 6 0 -2.180920 1.198743 -0.125824 6 6 0 -3.058431 0.272854 -0.575644 7 1 0 -3.505254 -1.848543 -0.806598 8 1 0 -1.384104 -2.614239 0.252893 9 1 0 -2.378416 2.266252 -0.230918 10 1 0 -3.995316 0.552166 -1.052531 11 8 0 3.208073 -0.653332 -0.150366 12 6 0 -0.021089 1.772621 0.884263 13 1 0 -0.134998 2.813796 0.607083 14 1 0 0.821034 1.596720 1.543523 15 6 0 0.573806 -1.046693 1.138347 16 1 0 1.201647 -0.463768 1.804154 17 1 0 0.835196 -2.096871 1.157922 18 16 0 1.942208 -0.165690 -0.591670 19 8 0 1.424295 1.184814 -0.548166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352858 0.000000 3 C 2.459743 1.463144 0.000000 4 C 2.851866 2.501410 1.463956 0.000000 5 C 2.430272 2.824436 2.507582 1.461076 0.000000 6 C 1.449871 2.437974 2.864868 2.458730 1.352640 7 H 1.090111 2.136255 3.460219 3.940908 3.391646 8 H 2.133776 1.089343 2.183896 3.474898 3.913716 9 H 3.434167 3.914975 3.479984 2.182823 1.090699 10 H 2.181485 3.396985 3.951535 3.458718 2.137494 11 O 6.000195 4.914011 3.926327 4.449614 5.698423 12 C 4.213330 3.763216 2.465694 1.365101 2.452445 13 H 4.861625 4.635819 3.456626 2.149386 2.707646 14 H 4.925652 4.222215 2.780575 2.168237 3.457866 15 C 3.692014 2.456975 1.367069 2.474248 3.772086 16 H 4.604698 3.446836 2.161819 2.796403 4.234444 17 H 4.051407 2.706084 2.148002 3.467830 4.648229 18 S 4.810230 3.887486 2.899263 3.242705 4.367938 19 O 4.793080 4.148793 2.985679 2.621004 3.629895 6 7 8 9 10 6 C 0.000000 7 H 2.180209 0.000000 8 H 3.438771 2.491604 0.000000 9 H 2.134220 4.304963 5.004190 0.000000 10 H 1.087746 2.462529 4.306818 2.495497 0.000000 11 O 6.348838 6.850395 5.009577 6.303912 7.359072 12 C 3.688642 5.302004 4.636915 2.654108 4.586411 13 H 4.049900 5.924063 5.581154 2.456619 4.771933 14 H 4.614514 6.009132 4.925498 3.719327 5.570262 15 C 4.227543 4.589608 2.659820 4.643932 5.313490 16 H 4.935009 5.557746 3.703653 4.940787 6.016743 17 H 4.876595 4.770798 2.451946 5.594016 5.936106 18 S 5.019858 5.705526 4.215808 4.971144 5.998492 19 O 4.574632 5.793832 4.791827 3.966202 5.479672 11 12 13 14 15 11 O 0.000000 12 C 4.169316 0.000000 13 H 4.875533 1.083442 0.000000 14 H 3.691876 1.083852 1.808920 0.000000 15 C 2.958863 2.892575 3.960810 2.685688 0.000000 16 H 2.807459 2.709745 3.736579 2.111493 1.085027 17 H 3.070174 3.972541 5.035806 3.713691 1.082396 18 S 1.426519 3.128892 3.824804 2.987000 2.375216 19 O 2.592082 2.118137 2.533687 2.215570 2.923573 16 17 18 19 16 H 0.000000 17 H 1.794136 0.000000 18 S 2.525323 2.831256 0.000000 19 O 2.881112 3.745295 1.447062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9973741 0.6883022 0.5905828 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9691280718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.090144 0.002169 0.034679 Rot= 1.000000 -0.000041 0.000020 -0.000029 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) = -0.386878785531E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.35D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.90D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.75D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.01D-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 -0.000076420 0.000008814 -0.000122800 2 6 0.000051674 -0.000051053 -0.000013813 3 6 -0.000368399 0.000066430 0.000161701 4 6 -0.000499708 -0.000071682 0.000195659 5 6 -0.000119504 0.000072219 0.000048939 6 6 -0.000092967 -0.000130551 -0.000119473 7 1 0.000005959 -0.000001250 -0.000022415 8 1 -0.000000642 -0.000007250 -0.000012182 9 1 -0.000023140 0.000002807 -0.000009983 10 1 -0.000000799 -0.000011263 -0.000020444 11 8 0.000161963 -0.000417212 -0.000121465 12 6 -0.000876746 0.000651620 0.001400414 13 1 -0.000213233 0.000047903 0.000262374 14 1 -0.000176976 0.000072915 -0.000062255 15 6 -0.000578800 -0.000318975 0.001346094 16 1 -0.000078564 -0.000062544 -0.000019656 17 1 -0.000094875 -0.000041180 0.000157357 18 16 0.001733916 0.000041838 -0.001535341 19 8 0.001247258 0.000148415 -0.001512712 ------------------------------------------------------------------- Cartesian Forces: Max 0.001733916 RMS 0.000523188 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 = 0.000003316 at pt 18 Maximum DWI gradient std dev = 0.071686431 at pt 20 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.26919 # 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 -2.765486 -1.141110 -0.434503 2 6 0 -1.614546 -1.555870 0.140751 3 6 0 -0.632623 -0.607179 0.670846 4 6 0 -0.936496 0.822452 0.538659 5 6 0 -2.183978 1.199019 -0.125978 6 6 0 -3.059092 0.272902 -0.576844 7 1 0 -3.504873 -1.849071 -0.809106 8 1 0 -1.384188 -2.614896 0.251304 9 1 0 -2.381629 2.266488 -0.231666 10 1 0 -3.995571 0.550700 -1.055565 11 8 0 3.209576 -0.657049 -0.151471 12 6 0 -0.036267 1.777734 0.899544 13 1 0 -0.157360 2.821055 0.634766 14 1 0 0.819720 1.599518 1.539184 15 6 0 0.563485 -1.050030 1.153071 16 1 0 1.201424 -0.461569 1.803522 17 1 0 0.825752 -2.099791 1.174374 18 16 0 1.949097 -0.164069 -0.598194 19 8 0 1.436102 1.183247 -0.560864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351890 0.000000 3 C 2.460891 1.464646 0.000000 4 C 2.854440 2.504895 1.467534 0.000000 5 C 2.430955 2.825740 2.510773 1.462791 0.000000 6 C 1.451170 2.438454 2.866884 2.460033 1.351590 7 H 1.090059 2.135774 3.461557 3.943358 3.391501 8 H 2.133158 1.089414 2.184443 3.478270 3.915093 9 H 3.435144 3.916316 3.483032 2.183358 1.090746 10 H 2.181982 3.396776 3.953555 3.460252 2.136894 11 O 6.001316 4.915834 3.929528 4.455908 5.704040 12 C 4.212834 3.765587 2.468958 1.361328 2.449341 13 H 4.862552 4.639495 3.461208 2.147254 2.704980 14 H 4.925462 4.223474 2.780795 2.165450 3.457653 15 C 3.689273 2.454482 1.363574 2.476618 3.773956 16 H 4.605096 3.448477 2.160529 2.796300 4.235738 17 H 4.050253 2.705417 2.146693 3.471190 4.650972 18 S 4.817541 3.896498 2.910686 3.254582 4.377592 19 O 4.803326 4.159504 3.000393 2.639762 3.646142 6 7 8 9 10 6 C 0.000000 7 H 2.180697 0.000000 8 H 3.439550 2.491638 0.000000 9 H 2.133656 4.304991 5.005603 0.000000 10 H 1.087814 2.461794 4.306765 2.495506 0.000000 11 O 6.351531 6.851075 5.009796 6.309919 7.361399 12 C 3.685337 5.301361 4.640291 2.649385 4.583029 13 H 4.047361 5.924583 5.585849 2.450637 4.769025 14 H 4.613313 6.009104 4.927182 3.718789 5.569539 15 C 4.226797 4.586953 2.656203 4.646557 5.312758 16 H 4.935340 5.558797 3.705615 4.941919 6.017294 17 H 4.877340 4.769839 2.449740 5.597199 5.936572 18 S 5.027261 5.712224 4.223622 4.979673 6.004928 19 O 4.586474 5.802569 4.799952 3.982066 5.490712 11 12 13 14 15 11 O 0.000000 12 C 4.191456 0.000000 13 H 4.904247 1.083184 0.000000 14 H 3.696190 1.083335 1.806878 0.000000 15 C 2.976250 2.901764 3.971594 2.689767 0.000000 16 H 2.809428 2.713584 3.740041 2.112736 1.084592 17 H 3.085771 3.981685 5.047020 3.717258 1.082236 18 S 1.425272 3.155232 3.855946 2.992343 2.402453 19 O 2.588340 2.157331 2.578966 2.227871 2.947298 16 17 18 19 16 H 0.000000 17 H 1.794638 0.000000 18 S 2.532936 2.854982 0.000000 19 O 2.889778 3.763233 1.442158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829337 0.6853888 0.5890223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5859606577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000384 0.000084 0.000337 Rot= 1.000000 -0.000053 0.000036 -0.000034 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) = -0.422433567201E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=4.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.38D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044559 -0.000072704 -0.000186940 2 6 -0.000024866 -0.000080267 -0.000081999 3 6 -0.000356062 0.000025440 0.000336893 4 6 -0.000533888 0.000119048 0.000421574 5 6 -0.000330646 0.000067785 0.000061862 6 6 -0.000118890 -0.000099526 -0.000189363 7 1 0.000004191 -0.000004901 -0.000027967 8 1 0.000000184 -0.000007889 -0.000022605 9 1 -0.000038405 0.000001893 -0.000009403 10 1 0.000000979 -0.000018306 -0.000039130 11 8 0.000262448 -0.000709554 -0.000193694 12 6 -0.001744864 0.000801177 0.002076626 13 1 -0.000284731 0.000048302 0.000367736 14 1 -0.000128008 0.000086907 -0.000060824 15 6 -0.001159230 -0.000418727 0.002056148 16 1 -0.000065890 -0.000029150 -0.000001846 17 1 -0.000125082 -0.000038620 0.000224088 18 16 0.002643534 0.000335943 -0.002434609 19 8 0.002043786 -0.000006851 -0.002296546 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643534 RMS 0.000817682 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 = 0.000002075 at pt 14 Maximum DWI gradient std dev = 0.039306225 at pt 25 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.53838 # 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 -2.765378 -1.142164 -0.435800 2 6 0 -1.615368 -1.556456 0.139788 3 6 0 -0.633815 -0.607711 0.673994 4 6 0 -0.939182 0.824777 0.542283 5 6 0 -2.187210 1.199215 -0.125758 6 6 0 -3.059830 0.272769 -0.578190 7 1 0 -3.504403 -1.849713 -0.811753 8 1 0 -1.384055 -2.615425 0.249459 9 1 0 -2.385133 2.266612 -0.232044 10 1 0 -3.995658 0.549174 -1.059127 11 8 0 3.211156 -0.661210 -0.152540 12 6 0 -0.050986 1.782565 0.914548 13 1 0 -0.180354 2.827950 0.663046 14 1 0 0.817478 1.603008 1.536065 15 6 0 0.553359 -1.052792 1.167942 16 1 0 1.200050 -0.459318 1.804371 17 1 0 0.815881 -2.102262 1.192059 18 16 0 1.956251 -0.162572 -0.604968 19 8 0 1.447771 1.182224 -0.573431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351096 0.000000 3 C 2.461878 1.465926 0.000000 4 C 2.856658 2.507887 1.470584 0.000000 5 C 2.431555 2.826878 2.513487 1.464259 0.000000 6 C 1.452244 2.438857 2.868581 2.461162 1.350727 7 H 1.090011 2.135388 3.462700 3.945462 3.391393 8 H 2.132634 1.089472 2.184950 3.481185 3.916289 9 H 3.435965 3.917479 3.485649 2.183859 1.090782 10 H 2.182373 3.396594 3.955260 3.461577 2.136402 11 O 6.002542 4.917546 3.933170 4.462762 5.710014 12 C 4.212529 3.767838 2.472038 1.358246 2.446627 13 H 4.863292 4.642852 3.465474 2.145485 2.702306 14 H 4.925553 4.224990 2.781492 2.163123 3.457290 15 C 3.687003 2.452378 1.360686 2.478789 3.775701 16 H 4.605352 3.449802 2.159360 2.796084 4.236704 17 H 4.049336 2.704839 2.145622 3.474192 4.653487 18 S 4.825142 3.905641 2.922726 3.267197 4.387752 19 O 4.813766 4.170356 3.015449 2.658972 3.662484 6 7 8 9 10 6 C 0.000000 7 H 2.181083 0.000000 8 H 3.440187 2.491659 0.000000 9 H 2.133177 4.304992 5.006823 0.000000 10 H 1.087876 2.461135 4.306687 2.495486 0.000000 11 O 6.354429 6.851704 5.009644 6.316400 7.363770 12 C 3.682512 5.300910 4.643461 2.645225 4.580074 13 H 4.044873 5.924935 5.590195 2.444859 4.766051 14 H 4.612280 6.009342 4.929227 3.717969 5.568830 15 C 4.226254 4.584726 2.653112 4.648993 5.312221 16 H 4.935497 5.559603 3.707310 4.942794 6.017646 17 H 4.878082 4.769056 2.447764 5.600144 5.937075 18 S 5.035008 5.719086 4.231332 4.988749 6.011494 19 O 4.598435 5.811495 4.808173 3.997949 5.501597 11 12 13 14 15 11 O 0.000000 12 C 4.213346 0.000000 13 H 4.933737 1.082968 0.000000 14 H 3.702399 1.082938 1.805080 0.000000 15 C 2.993476 2.910102 3.981635 2.694169 0.000000 16 H 2.813327 2.717152 3.743564 2.114601 1.084188 17 H 3.101923 3.990031 5.057601 3.721205 1.082074 18 S 1.424120 3.181428 3.887951 2.999682 2.429775 19 O 2.585522 2.195624 2.624515 2.241495 2.971136 16 17 18 19 16 H 0.000000 17 H 1.794931 0.000000 18 S 2.542599 2.879608 0.000000 19 O 2.899995 3.782074 1.438062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685144 0.6823852 0.5874220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1958683804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000414 0.000091 0.000380 Rot= 1.000000 -0.000052 0.000043 -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) = -0.470034277521E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.25D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.42D-08 Max=8.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-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 -0.000032062 -0.000111761 -0.000253487 2 6 -0.000060568 -0.000075443 -0.000104821 3 6 -0.000397430 0.000033293 0.000456329 4 6 -0.000626942 0.000190554 0.000555594 5 6 -0.000470135 0.000048450 0.000108619 6 6 -0.000153780 -0.000112793 -0.000239497 7 1 0.000008947 -0.000008780 -0.000040552 8 1 0.000002721 -0.000006239 -0.000026820 9 1 -0.000051178 0.000000219 -0.000003993 10 1 0.000001389 -0.000022695 -0.000050614 11 8 0.000342503 -0.000958645 -0.000238670 12 6 -0.002114002 0.000856347 0.002418525 13 1 -0.000329120 0.000044474 0.000427220 14 1 -0.000128739 0.000088691 -0.000042231 15 6 -0.001455490 -0.000393354 0.002441191 16 1 -0.000072207 -0.000012759 0.000022421 17 1 -0.000152009 -0.000034935 0.000272394 18 16 0.003258689 0.000466815 -0.002984571 19 8 0.002429414 0.000008561 -0.002717037 ------------------------------------------------------------------- Cartesian Forces: Max 0.003258689 RMS 0.000985603 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 = 0.000001385 at pt 14 Maximum DWI gradient std dev = 0.021848254 at pt 25 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 0.80761 # 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 -2.765275 -1.143201 -0.437367 2 6 0 -1.616160 -1.556895 0.138925 3 6 0 -0.635438 -0.607954 0.677270 4 6 0 -0.942353 0.826879 0.546086 5 6 0 -2.190692 1.199310 -0.125182 6 6 0 -3.060715 0.272430 -0.579653 7 1 0 -3.503598 -1.850527 -0.814981 8 1 0 -1.383749 -2.615778 0.247582 9 1 0 -2.389076 2.266601 -0.231949 10 1 0 -3.995741 0.547545 -1.063007 11 8 0 3.212854 -0.665912 -0.153655 12 6 0 -0.065161 1.787013 0.929266 13 1 0 -0.203373 2.834293 0.691519 14 1 0 0.814107 1.606657 1.534528 15 6 0 0.543377 -1.054909 1.182874 16 1 0 1.197609 -0.456958 1.806595 17 1 0 0.805497 -2.104229 1.210776 18 16 0 1.963755 -0.161114 -0.611938 19 8 0 1.459243 1.181681 -0.585907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350452 0.000000 3 C 2.462744 1.467010 0.000000 4 C 2.858573 2.510413 1.473143 0.000000 5 C 2.432069 2.827809 2.515740 1.465488 0.000000 6 C 1.453114 2.439164 2.869999 2.462145 1.350034 7 H 1.089965 2.135083 3.463689 3.947275 3.391320 8 H 2.132194 1.089520 2.185396 3.483650 3.917270 9 H 3.436637 3.918427 3.487835 2.184296 1.090810 10 H 2.182680 3.396426 3.956687 3.462713 2.136004 11 O 6.003859 4.919230 3.937403 4.470324 5.716482 12 C 4.212416 3.769874 2.474789 1.355784 2.444409 13 H 4.863968 4.645844 3.469287 2.144052 2.699928 14 H 4.925654 4.226342 2.782189 2.161070 3.456788 15 C 3.685126 2.450596 1.358311 2.480729 3.777254 16 H 4.605513 3.450838 2.158295 2.795811 4.237402 17 H 4.048501 2.704230 2.144705 3.476806 4.655674 18 S 4.833083 3.915072 2.935562 3.280642 4.398535 19 O 4.824281 4.181301 3.030857 2.678611 3.678940 6 7 8 9 10 6 C 0.000000 7 H 2.181392 0.000000 8 H 3.440679 2.491668 0.000000 9 H 2.132772 4.304978 5.007819 0.000000 10 H 1.087930 2.460584 4.306594 2.495432 0.000000 11 O 6.357643 6.852108 5.009164 6.323557 7.366358 12 C 3.680237 5.300655 4.646281 2.641781 4.577651 13 H 4.042701 5.925249 5.594072 2.439747 4.763364 14 H 4.611309 6.009567 4.931101 3.717035 5.568082 15 C 4.225850 4.582842 2.650452 4.651175 5.311820 16 H 4.935535 5.560220 3.708696 4.943455 6.017850 17 H 4.878702 4.768265 2.445858 5.602759 5.937497 18 S 5.043243 5.726019 4.239095 4.998532 6.018409 19 O 4.610509 5.820356 4.816429 4.013962 5.512404 11 12 13 14 15 11 O 0.000000 12 C 4.234965 0.000000 13 H 4.963503 1.082785 0.000000 14 H 3.710595 1.082581 1.803613 0.000000 15 C 3.010603 2.917388 3.990609 2.698312 0.000000 16 H 2.819122 2.720239 3.746796 2.116508 1.083786 17 H 3.118621 3.997380 5.067193 3.724992 1.081923 18 S 1.423057 3.207336 3.920192 3.008990 2.457172 19 O 2.583716 2.232931 2.669689 2.256779 2.994950 16 17 18 19 16 H 0.000000 17 H 1.795063 0.000000 18 S 2.554173 2.905089 0.000000 19 O 2.911641 3.801665 1.434680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542043 0.6792751 0.5857760 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8001423347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000442 0.000092 0.000421 Rot= 1.000000 -0.000054 0.000049 -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) = -0.523610354958E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-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=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.67D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.95D-08 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017884 -0.000134232 -0.000313133 2 6 -0.000079546 -0.000057507 -0.000106770 3 6 -0.000442244 0.000056300 0.000535369 4 6 -0.000703263 0.000220662 0.000642170 5 6 -0.000570169 0.000025590 0.000165715 6 6 -0.000182166 -0.000131595 -0.000272071 7 1 0.000014778 -0.000012043 -0.000051752 8 1 0.000005554 -0.000003657 -0.000028285 9 1 -0.000061342 -0.000001739 0.000004016 10 1 0.000001347 -0.000025541 -0.000057973 11 8 0.000386461 -0.001145172 -0.000267862 12 6 -0.002242745 0.000824830 0.002522359 13 1 -0.000341500 0.000033836 0.000445420 14 1 -0.000127668 0.000085478 -0.000015623 15 6 -0.001585967 -0.000302708 0.002595087 16 1 -0.000079358 0.000001218 0.000045641 17 1 -0.000165674 -0.000025956 0.000297599 18 16 0.003613034 0.000538909 -0.003264074 19 8 0.002578353 0.000053326 -0.002875834 ------------------------------------------------------------------- Cartesian Forces: Max 0.003613034 RMS 0.001062925 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 = 0.000000930 at pt 33 Maximum DWI gradient std dev = 0.015110923 at pt 25 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.07685 # 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 -2.765137 -1.144238 -0.439225 2 6 0 -1.616926 -1.557199 0.138162 3 6 0 -0.637469 -0.607932 0.680727 4 6 0 -0.945996 0.828806 0.550099 5 6 0 -2.194462 1.199310 -0.124247 6 6 0 -3.061741 0.271906 -0.581225 7 1 0 -3.502417 -1.851515 -0.818838 8 1 0 -1.383272 -2.615962 0.245718 9 1 0 -2.393517 2.266469 -0.231298 10 1 0 -3.995846 0.545798 -1.067153 11 8 0 3.214623 -0.671146 -0.154830 12 6 0 -0.078852 1.791062 0.943673 13 1 0 -0.226030 2.839987 0.719684 14 1 0 0.809725 1.610308 1.534496 15 6 0 0.533528 -1.056350 1.197784 16 1 0 1.194235 -0.454337 1.809992 17 1 0 0.794815 -2.105602 1.230199 18 16 0 1.971585 -0.159658 -0.619068 19 8 0 1.470579 1.181510 -0.598264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349927 0.000000 3 C 2.463512 1.467931 0.000000 4 C 2.860234 2.512540 1.475286 0.000000 5 C 2.432509 2.828559 2.517605 1.466521 0.000000 6 C 1.453824 2.439392 2.871190 2.463007 1.349473 7 H 1.089921 2.134841 3.464552 3.948847 3.391273 8 H 2.131823 1.089560 2.185782 3.485726 3.918061 9 H 3.437188 3.919188 3.489653 2.184668 1.090831 10 H 2.182925 3.396269 3.957888 3.463695 2.135681 11 O 6.005184 4.920854 3.942177 4.478564 5.723438 12 C 4.212425 3.771654 2.477169 1.353801 2.442628 13 H 4.864585 4.648441 3.472599 2.142886 2.697919 14 H 4.925722 4.227467 2.782782 2.159245 3.456224 15 C 3.683574 2.449102 1.356341 2.482399 3.778584 16 H 4.605602 3.451658 2.157306 2.795421 4.237818 17 H 4.047772 2.703661 2.143915 3.479039 4.657547 18 S 4.841310 3.924784 2.949166 3.294890 4.409943 19 O 4.834841 4.192319 3.046603 2.698699 3.695610 6 7 8 9 10 6 C 0.000000 7 H 2.181644 0.000000 8 H 3.441057 2.491673 0.000000 9 H 2.132429 4.304957 5.008620 0.000000 10 H 1.087978 2.460131 4.306495 2.495360 0.000000 11 O 6.361125 6.852212 5.008332 6.331403 7.369135 12 C 3.678420 5.300529 4.648711 2.638986 4.575691 13 H 4.040873 5.925533 5.597431 2.435424 4.761051 14 H 4.610405 6.009738 4.932701 3.716091 5.567339 15 C 4.225529 4.581256 2.648196 4.653063 5.311502 16 H 4.935451 5.560701 3.709868 4.943847 6.017905 17 H 4.879224 4.767527 2.444122 5.605037 5.937860 18 S 5.051935 5.732973 4.246923 5.009049 6.025669 19 O 4.622726 5.829115 4.824683 4.030265 5.523205 11 12 13 14 15 11 O 0.000000 12 C 4.256308 0.000000 13 H 4.993088 1.082624 0.000000 14 H 3.720536 1.082272 1.802448 0.000000 15 C 3.027576 2.923583 3.998368 2.701985 0.000000 16 H 2.826570 2.722697 3.749466 2.118137 1.083398 17 H 3.135513 4.003672 5.075589 3.728378 1.081782 18 S 1.422069 3.232919 3.952169 3.020023 2.484555 19 O 2.582762 2.269330 2.714040 2.273601 3.018588 16 17 18 19 16 H 0.000000 17 H 1.795097 0.000000 18 S 2.567380 2.931088 0.000000 19 O 2.924391 3.821655 1.431843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400865 0.6760716 0.5840917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4017405392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000461 0.000092 0.000451 Rot= 1.000000 -0.000055 0.000054 -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) = -0.579170233931E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-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=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.74D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.56D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-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 -0.000000328 -0.000146275 -0.000364394 2 6 -0.000087483 -0.000035875 -0.000096103 3 6 -0.000483561 0.000084024 0.000587931 4 6 -0.000762499 0.000226378 0.000694462 5 6 -0.000640677 0.000004196 0.000222421 6 6 -0.000203499 -0.000150000 -0.000289811 7 1 0.000020984 -0.000014581 -0.000061479 8 1 0.000008171 -0.000000901 -0.000027636 9 1 -0.000069472 -0.000003569 0.000013173 10 1 0.000000921 -0.000027362 -0.000061630 11 8 0.000400038 -0.001274397 -0.000287153 12 6 -0.002224315 0.000748717 0.002479635 13 1 -0.000332042 0.000022139 0.000434730 14 1 -0.000126738 0.000078850 0.000010762 15 6 -0.001607706 -0.000184852 0.002594381 16 1 -0.000085401 0.000013225 0.000064350 17 1 -0.000168548 -0.000014435 0.000304161 18 16 0.003775693 0.000573584 -0.003351654 19 8 0.002586462 0.000101134 -0.002866146 ------------------------------------------------------------------- Cartesian Forces: Max 0.003775693 RMS 0.001080592 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 = 0.000000612 at pt 67 Maximum DWI gradient std dev = 0.011771830 at pt 71 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.34610 # 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 -2.764926 -1.145292 -0.441393 2 6 0 -1.617671 -1.557382 0.137508 3 6 0 -0.639893 -0.607665 0.684413 4 6 0 -0.950110 0.830601 0.554346 5 6 0 -2.198553 1.199224 -0.122953 6 6 0 -3.062905 0.271214 -0.582893 7 1 0 -3.500817 -1.852672 -0.823375 8 1 0 -1.382634 -2.615990 0.243912 9 1 0 -2.398514 2.266227 -0.230024 10 1 0 -3.996003 0.543918 -1.071510 11 8 0 3.216429 -0.676900 -0.156083 12 6 0 -0.092110 1.794723 0.957745 13 1 0 -0.248025 2.845002 0.747122 14 1 0 0.804424 1.613840 1.535883 15 6 0 0.523816 -1.057108 1.212594 16 1 0 1.190041 -0.451348 1.814389 17 1 0 0.784040 -2.106322 1.250004 18 16 0 1.979718 -0.158187 -0.626325 19 8 0 1.481845 1.181638 -0.610476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349496 0.000000 3 C 2.464193 1.468713 0.000000 4 C 2.861679 2.514331 1.477079 0.000000 5 C 2.432887 2.829160 2.519149 1.467388 0.000000 6 C 1.454408 2.439558 2.872190 2.463763 1.349019 7 H 1.089877 2.134649 3.465307 3.950212 3.391246 8 H 2.131509 1.089594 2.186109 3.487468 3.918695 9 H 3.437644 3.919794 3.491160 2.184979 1.090845 10 H 2.183123 3.396122 3.958899 3.464543 2.135418 11 O 6.006447 4.922395 3.947461 4.487462 5.730879 12 C 4.212507 3.773160 2.479162 1.352192 2.441235 13 H 4.865162 4.650651 3.475400 2.141938 2.696326 14 H 4.925717 4.228315 2.783189 2.157607 3.455650 15 C 3.682292 2.447867 1.354693 2.483786 3.779684 16 H 4.605635 3.452317 2.156372 2.794879 4.237954 17 H 4.047167 2.703183 2.143233 3.480909 4.659131 18 S 4.849765 3.934768 2.963516 3.309921 4.421979 19 O 4.845436 4.203417 3.062698 2.719272 3.712589 6 7 8 9 10 6 C 0.000000 7 H 2.181855 0.000000 8 H 3.441346 2.491677 0.000000 9 H 2.132137 4.304935 5.009258 0.000000 10 H 1.088019 2.459761 4.306397 2.495279 0.000000 11 O 6.364834 6.851942 5.007139 6.339956 7.372080 12 C 3.676991 5.300486 4.650741 2.636780 4.574141 13 H 4.039415 5.925813 5.600267 2.431953 4.759175 14 H 4.609565 6.009817 4.933951 3.715218 5.566626 15 C 4.225255 4.579930 2.646320 4.654644 5.311231 16 H 4.935241 5.561084 3.710893 4.943942 6.017808 17 H 4.879669 4.766889 2.442633 5.606988 5.938181 18 S 5.061059 5.739893 4.254822 5.020334 6.033273 19 O 4.635125 5.837746 4.832928 4.047006 5.534081 11 12 13 14 15 11 O 0.000000 12 C 4.277378 0.000000 13 H 5.022153 1.082478 0.000000 14 H 3.732024 1.082005 1.801542 0.000000 15 C 3.044338 2.928694 4.004855 2.705035 0.000000 16 H 2.835468 2.724442 3.751403 2.119261 1.083031 17 H 3.152276 4.008890 5.082682 3.731185 1.081650 18 S 1.421142 3.258160 3.983509 3.032579 2.511838 19 O 2.582521 2.304892 2.757228 2.291845 3.041938 16 17 18 19 16 H 0.000000 17 H 1.795078 0.000000 18 S 2.581979 2.957276 0.000000 19 O 2.937987 3.841744 1.429426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262145 0.6727865 0.5823732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0027209873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -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) = -0.634183504275E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-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=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.26D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.44D-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 0.000020444 -0.000151994 -0.000405943 2 6 -0.000088925 -0.000015678 -0.000078696 3 6 -0.000516818 0.000109761 0.000622100 4 6 -0.000803890 0.000219948 0.000722350 5 6 -0.000688719 -0.000013728 0.000272644 6 6 -0.000217660 -0.000164697 -0.000295436 7 1 0.000027101 -0.000016308 -0.000069527 8 1 0.000010325 0.000001588 -0.000025539 9 1 -0.000075842 -0.000005121 0.000022349 10 1 0.000000179 -0.000028447 -0.000062336 11 8 0.000390586 -0.001353056 -0.000299642 12 6 -0.002123839 0.000655289 0.002349808 13 1 -0.000309289 0.000012231 0.000405295 14 1 -0.000124533 0.000070150 0.000033844 15 6 -0.001561343 -0.000064233 0.002493982 16 1 -0.000089156 0.000023445 0.000077665 17 1 -0.000163254 -0.000002565 0.000296665 18 16 0.003798510 0.000582890 -0.003307570 19 8 0.002516122 0.000140527 -0.002752015 ------------------------------------------------------------------- Cartesian Forces: Max 0.003798510 RMS 0.001060069 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= -0.0000101559 Current lowest Hessian eigenvalue = 0.0000444844 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000390 at pt 33 Maximum DWI gradient std dev = 0.009903744 at pt 71 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.61535 # 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 -2.764608 -1.146371 -0.443882 2 6 0 -1.618399 -1.557462 0.136968 3 6 0 -0.642703 -0.607175 0.688365 4 6 0 -0.954690 0.832297 0.558845 5 6 0 -2.202990 1.199064 -0.121300 6 6 0 -3.064202 0.270364 -0.584644 7 1 0 -3.498760 -1.853993 -0.828635 8 1 0 -1.381841 -2.615876 0.242203 9 1 0 -2.404113 2.265887 -0.228078 10 1 0 -3.996233 0.541891 -1.076024 11 8 0 3.218238 -0.683153 -0.157424 12 6 0 -0.104986 1.798024 0.971455 13 1 0 -0.269156 2.849368 0.773496 14 1 0 0.798293 1.617186 1.538580 15 6 0 0.514252 -1.057195 1.227228 16 1 0 1.185131 -0.447930 1.819629 17 1 0 0.773355 -2.106358 1.269883 18 16 0 1.988123 -0.156694 -0.633674 19 8 0 1.493110 1.182008 -0.622516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349140 0.000000 3 C 2.464792 1.469376 0.000000 4 C 2.862935 2.515837 1.478577 0.000000 5 C 2.433217 2.829644 2.520427 1.468117 0.000000 6 C 1.454892 2.439676 2.873027 2.464422 1.348650 7 H 1.089836 2.134497 3.465964 3.951398 3.391239 8 H 2.131244 1.089622 2.186382 3.488928 3.919208 9 H 3.438028 3.920281 3.492408 2.185236 1.090854 10 H 2.183285 3.395987 3.959746 3.465273 2.135204 11 O 6.007585 4.923834 3.953226 4.496994 5.738794 12 C 4.212628 3.774397 2.480779 1.350879 2.440182 13 H 4.865719 4.652502 3.477711 2.141170 2.695158 14 H 4.925614 4.228866 2.783364 2.156126 3.455101 15 C 3.681235 2.446862 1.353306 2.484896 3.780560 16 H 4.605620 3.452852 2.155479 2.794170 4.237824 17 H 4.046697 2.702827 2.142646 3.482443 4.660454 18 S 4.858389 3.945003 2.978585 3.325711 4.434641 19 O 4.856071 4.214617 3.079168 2.740371 3.729968 6 7 8 9 10 6 C 0.000000 7 H 2.182033 0.000000 8 H 3.441569 2.491687 0.000000 9 H 2.131893 4.304920 5.009772 0.000000 10 H 1.088055 2.459460 4.306305 2.495200 0.000000 11 O 6.368733 6.851237 5.005582 6.349225 7.375171 12 C 3.675887 5.300496 4.652385 2.635101 4.572947 13 H 4.038327 5.926109 5.602610 2.429329 4.757760 14 H 4.608782 6.009780 4.934815 3.714471 5.565958 15 C 4.225000 4.578834 2.644793 4.655926 5.310982 16 H 4.934906 5.561397 3.711820 4.943741 6.017565 17 H 4.880054 4.766386 2.441436 5.608629 5.938474 18 S 5.070579 5.746714 4.262793 5.032409 6.041210 19 O 4.647754 5.846242 4.841178 4.064322 5.545115 11 12 13 14 15 11 O 0.000000 12 C 4.298189 0.000000 13 H 5.050469 1.082342 0.000000 14 H 3.744880 1.081779 1.800853 0.000000 15 C 3.060835 2.932772 4.010092 2.707385 0.000000 16 H 2.845627 2.725456 3.752535 2.119750 1.082691 17 H 3.168623 4.013072 5.088463 3.733310 1.081525 18 S 1.420266 3.283058 4.013957 3.046479 2.538928 19 O 2.582868 2.339686 2.799021 2.311382 3.064922 16 17 18 19 16 H 0.000000 17 H 1.795038 0.000000 18 S 2.597751 2.983351 0.000000 19 O 2.952223 3.861680 1.427335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126205 0.6694318 0.5806226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6045278756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -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) = -0.687115280328E-02 A.U. after 14 cycles NFock= 13 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=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-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 0.000042823 -0.000153649 -0.000437028 2 6 -0.000086671 0.000001017 -0.000058346 3 6 -0.000540304 0.000130603 0.000641844 4 6 -0.000828386 0.000207925 0.000732331 5 6 -0.000718884 -0.000027844 0.000313732 6 6 -0.000225279 -0.000174763 -0.000291640 7 1 0.000032779 -0.000017225 -0.000075724 8 1 0.000011940 0.000003640 -0.000022570 9 1 -0.000080594 -0.000006408 0.000030744 10 1 -0.000000721 -0.000028972 -0.000060884 11 8 0.000365551 -0.001388972 -0.000306883 12 6 -0.001982240 0.000561858 0.002172692 13 1 -0.000280044 0.000005409 0.000365586 14 1 -0.000120850 0.000060856 0.000052170 15 6 -0.001474269 0.000044511 0.002333705 16 1 -0.000090453 0.000031718 0.000085959 17 1 -0.000152443 0.000008122 0.000279486 18 16 0.003721984 0.000572487 -0.003177717 19 8 0.002406061 0.000169686 -0.002577456 ------------------------------------------------------------------- Cartesian Forces: Max 0.003721984 RMS 0.001016112 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 = 0.000000236 at pt 33 Maximum DWI gradient std dev = 0.008557912 at pt 71 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.88460 # 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 -2.764157 -1.147485 -0.446697 2 6 0 -1.619111 -1.557453 0.136551 3 6 0 -0.645882 -0.606481 0.692604 4 6 0 -0.959728 0.833921 0.563608 5 6 0 -2.207789 1.198837 -0.119290 6 6 0 -3.065626 0.269367 -0.586462 7 1 0 -3.496220 -1.855470 -0.834636 8 1 0 -1.380906 -2.615637 0.240623 9 1 0 -2.410348 2.265455 -0.225435 10 1 0 -3.996555 0.539705 -1.080651 11 8 0 3.220024 -0.689874 -0.158863 12 6 0 -0.117530 1.801016 0.984778 13 1 0 -0.289320 2.853155 0.798564 14 1 0 0.791416 1.620328 1.542455 15 6 0 0.504854 -1.056647 1.241615 16 1 0 1.179603 -0.444065 1.825571 17 1 0 0.762919 -2.105716 1.289557 18 16 0 1.996767 -0.155183 -0.641088 19 8 0 1.504443 1.182585 -0.634356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348845 0.000000 3 C 2.465315 1.469937 0.000000 4 C 2.864027 2.517109 1.479831 0.000000 5 C 2.433510 2.830042 2.521488 1.468731 0.000000 6 C 1.455297 2.439759 2.873722 2.464993 1.348351 7 H 1.089796 2.134375 3.466534 3.952430 3.391249 8 H 2.131024 1.089645 2.186608 3.490152 3.919629 9 H 3.438357 3.920678 3.493444 2.185447 1.090858 10 H 2.183418 3.395864 3.960452 3.465901 2.135030 11 O 6.008551 4.925159 3.959442 4.507133 5.747169 12 C 4.212768 3.775387 2.482049 1.349798 2.439420 13 H 4.866273 4.654038 3.479576 2.140550 2.694391 14 H 4.925405 4.229125 2.783299 2.154781 3.454603 15 C 3.680364 2.446058 1.352130 2.485747 3.781230 16 H 4.605566 3.453291 2.154620 2.793302 4.237456 17 H 4.046363 2.702607 2.142144 3.483674 4.661548 18 S 4.867119 3.955459 2.994327 3.342227 4.447913 19 O 4.866763 4.225955 3.096042 2.762032 3.747828 6 7 8 9 10 6 C 0.000000 7 H 2.182185 0.000000 8 H 3.441744 2.491704 0.000000 9 H 2.131689 4.304912 5.010192 0.000000 10 H 1.088087 2.459211 4.306224 2.495128 0.000000 11 O 6.372785 6.850052 5.003670 6.359206 7.378385 12 C 3.675053 5.300538 4.653677 2.633882 4.572060 13 H 4.037590 5.926440 5.604511 2.427493 4.756794 14 H 4.608053 6.009622 4.935297 3.713881 5.565347 15 C 4.224749 4.577939 2.643582 4.656930 5.310738 16 H 4.934456 5.561662 3.712679 4.943265 6.017186 17 H 4.880392 4.766035 2.440547 5.609988 5.938748 18 S 5.080457 5.753376 4.270822 5.045286 6.049462 19 O 4.660664 5.854615 4.849465 4.082329 5.556388 11 12 13 14 15 11 O 0.000000 12 C 4.318764 0.000000 13 H 5.077915 1.082213 0.000000 14 H 3.758944 1.081588 1.800341 0.000000 15 C 3.077014 2.935909 4.014170 2.709025 0.000000 16 H 2.856873 2.725780 3.752884 2.119567 1.082380 17 H 3.184320 4.016296 5.093004 3.734726 1.081408 18 S 1.419435 3.307628 4.043376 3.061564 2.565738 19 O 2.583683 2.373783 2.839304 2.332066 3.087491 16 17 18 19 16 H 0.000000 17 H 1.794999 0.000000 18 S 2.614501 3.009044 0.000000 19 O 2.966943 3.881265 1.425500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993213 0.6660196 0.5788408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2081242295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000483 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 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) = -0.737105646346E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-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 0.000064840 -0.000152475 -0.000457200 2 6 -0.000082402 0.000013878 -0.000037775 3 6 -0.000553422 0.000145808 0.000649047 4 6 -0.000837587 0.000193835 0.000728741 5 6 -0.000734502 -0.000038671 0.000344913 6 6 -0.000227360 -0.000180385 -0.000280899 7 1 0.000037756 -0.000017407 -0.000079937 8 1 0.000013041 0.000005236 -0.000019204 9 1 -0.000083831 -0.000007512 0.000037865 10 1 -0.000001636 -0.000029050 -0.000057989 11 8 0.000331182 -0.001390191 -0.000309701 12 6 -0.001825186 0.000478311 0.001974953 13 1 -0.000249155 0.000001680 0.000322021 14 1 -0.000115942 0.000052181 0.000065311 15 6 -0.001365183 0.000133926 0.002142003 16 1 -0.000089588 0.000037878 0.000090061 17 1 -0.000138453 0.000016781 0.000256445 18 16 0.003577587 0.000546270 -0.002996238 19 8 0.002279840 0.000189905 -0.002372416 ------------------------------------------------------------------- Cartesian Forces: Max 0.003577587 RMS 0.000958828 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 = 0.000000130 at pt 33 Maximum DWI gradient std dev = 0.007528466 at pt 71 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.15386 # 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 -2.763554 -1.148637 -0.449828 2 6 0 -1.619807 -1.557370 0.136259 3 6 0 -0.649412 -0.605603 0.697135 4 6 0 -0.965208 0.835497 0.568636 5 6 0 -2.212958 1.198550 -0.116931 6 6 0 -3.067171 0.268232 -0.588331 7 1 0 -3.493186 -1.857090 -0.841369 8 1 0 -1.379837 -2.615286 0.239195 9 1 0 -2.417237 2.264937 -0.222087 10 1 0 -3.996979 0.537355 -1.085348 11 8 0 3.221765 -0.697027 -0.160403 12 6 0 -0.129795 1.803760 0.997692 13 1 0 -0.308509 2.856460 0.822182 14 1 0 0.783876 1.623294 1.547356 15 6 0 0.495639 -1.055514 1.255692 16 1 0 1.173549 -0.439771 1.832094 17 1 0 0.752853 -2.104431 1.308786 18 16 0 2.005608 -0.153668 -0.648536 19 8 0 1.515913 1.183343 -0.645967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348599 0.000000 3 C 2.465767 1.470411 0.000000 4 C 2.864980 2.518186 1.480881 0.000000 5 C 2.433776 2.830376 2.522369 1.469248 0.000000 6 C 1.455639 2.439819 2.874295 2.465484 1.348107 7 H 1.089758 2.134277 3.467026 3.953329 3.391273 8 H 2.130841 1.089664 2.186791 3.491182 3.919982 9 H 3.438647 3.921012 3.494307 2.185620 1.090857 10 H 2.183527 3.395754 3.961036 3.466437 2.134887 11 O 6.009306 4.926359 3.966073 4.517839 5.755980 12 C 4.212915 3.776161 2.483015 1.348902 2.438899 13 H 4.866833 4.655307 3.481053 2.140054 2.693978 14 H 4.925100 4.229126 2.783015 2.153558 3.454167 15 C 3.679649 2.445424 1.351128 2.486371 3.781719 16 H 4.605480 3.453653 2.153792 2.792296 4.236888 17 H 4.046157 2.702520 2.141717 3.484642 4.662445 18 S 4.875895 3.966095 3.010681 3.359420 4.461770 19 O 4.877545 4.237467 3.113340 2.784281 3.766243 6 7 8 9 10 6 C 0.000000 7 H 2.182318 0.000000 8 H 3.441885 2.491731 0.000000 9 H 2.131521 4.304914 5.010545 0.000000 10 H 1.088115 2.459004 4.306157 2.495064 0.000000 11 O 6.376956 6.848359 5.001413 6.369881 7.381699 12 C 3.674438 5.300601 4.654663 2.633048 4.571428 13 H 4.037163 5.926814 5.606034 2.426341 4.756230 14 H 4.607377 6.009355 4.935433 3.713457 5.564797 15 C 4.224493 4.577217 2.642644 4.657690 5.310491 16 H 4.933907 5.561889 3.713485 4.942555 6.016694 17 H 4.880694 4.765836 2.439952 5.611099 5.939008 18 S 5.090649 5.759823 4.278886 5.058959 6.058000 19 O 4.673908 5.862891 4.857825 4.101121 5.567974 11 12 13 14 15 11 O 0.000000 12 C 4.339133 0.000000 13 H 5.104467 1.082091 0.000000 14 H 3.774074 1.081431 1.799968 0.000000 15 C 3.092830 2.938227 4.017229 2.710011 0.000000 16 H 2.869044 2.725502 3.752541 2.118763 1.082100 17 H 3.199192 4.018682 5.096442 3.735480 1.081298 18 S 1.418644 3.331897 4.071735 3.077689 2.592183 19 O 2.584859 2.407257 2.878072 2.353742 3.109622 16 17 18 19 16 H 0.000000 17 H 1.794973 0.000000 18 S 2.632053 3.034136 0.000000 19 O 2.982030 3.900357 1.423871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8863232 0.6625622 0.5770278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8141185220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783744736225E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.73D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.62D-09 Max=2.24D-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 0.000084696 -0.000149253 -0.000466495 2 6 -0.000076951 0.000023410 -0.000018956 3 6 -0.000556278 0.000155752 0.000644763 4 6 -0.000833444 0.000179553 0.000714557 5 6 -0.000738198 -0.000046980 0.000366362 6 6 -0.000225126 -0.000182181 -0.000265253 7 1 0.000041833 -0.000016972 -0.000082085 8 1 0.000013711 0.000006428 -0.000015815 9 1 -0.000085663 -0.000008522 0.000043462 10 1 -0.000002468 -0.000028770 -0.000054221 11 8 0.000292235 -0.001364521 -0.000308657 12 6 -0.001668329 0.000409096 0.001774270 13 1 -0.000219701 0.000000395 0.000279025 14 1 -0.000110247 0.000044862 0.000073570 15 6 -0.001246891 0.000201644 0.001938786 16 1 -0.000086967 0.000041939 0.000090942 17 1 -0.000123151 0.000023122 0.000230627 18 16 0.003389815 0.000507840 -0.002787896 19 8 0.002151124 0.000203158 -0.002156985 ------------------------------------------------------------------- Cartesian Forces: Max 0.003389815 RMS 0.000895102 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006722623 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.42312 # 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 -2.762792 -1.149829 -0.453254 2 6 0 -1.620484 -1.557222 0.136091 3 6 0 -0.653260 -0.604557 0.701943 4 6 0 -0.971105 0.837041 0.573919 5 6 0 -2.218495 1.198206 -0.114233 6 6 0 -3.068832 0.266966 -0.590232 7 1 0 -3.489665 -1.858842 -0.848790 8 1 0 -1.378642 -2.614834 0.237930 9 1 0 -2.424783 2.264333 -0.218051 10 1 0 -3.997513 0.534837 -1.090080 11 8 0 3.223441 -0.704568 -0.162045 12 6 0 -0.141837 1.806325 1.010185 13 1 0 -0.326792 2.859390 0.844298 14 1 0 0.775752 1.626143 1.553122 15 6 0 0.486628 -1.053860 1.269404 16 1 0 1.167058 -0.435095 1.839090 17 1 0 0.743241 -2.102559 1.327383 18 16 0 2.014605 -0.152168 -0.655996 19 8 0 1.527586 1.184268 -0.657327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348393 0.000000 3 C 2.466156 1.470810 0.000000 4 C 2.865812 2.519104 1.481763 0.000000 5 C 2.434022 2.830664 2.523104 1.469686 0.000000 6 C 1.455930 2.439860 2.874762 2.465907 1.347908 7 H 1.089722 2.134199 3.467449 3.954117 3.391311 8 H 2.130691 1.089680 2.186939 3.492051 3.920286 9 H 3.438906 3.921300 3.495027 2.185763 1.090853 10 H 2.183618 3.395655 3.961514 3.466896 2.134770 11 O 6.009828 4.927424 3.973069 4.529063 5.765197 12 C 4.213064 3.776756 2.483731 1.348156 2.438572 13 H 4.867399 4.656356 3.482208 2.139658 2.693855 14 H 4.924719 4.228916 2.782553 2.152447 3.453797 15 C 3.679060 2.444932 1.350270 2.486804 3.782055 16 H 4.605367 3.453950 2.152993 2.791187 4.236167 17 H 4.046063 2.702548 2.141355 3.485390 4.663174 18 S 4.884664 3.976864 3.027565 3.377231 4.476176 19 O 4.888455 4.249190 3.131069 2.807131 3.785269 6 7 8 9 10 6 C 0.000000 7 H 2.182433 0.000000 8 H 3.442001 2.491767 0.000000 9 H 2.131383 4.304925 5.010848 0.000000 10 H 1.088141 2.458827 4.306103 2.495009 0.000000 11 O 6.381216 6.846149 4.998826 6.381218 7.385090 12 C 3.673998 5.300679 4.655396 2.632523 4.570999 13 H 4.036994 5.927228 5.607245 2.425746 4.756002 14 H 4.606751 6.009000 4.935284 3.713188 5.564308 15 C 4.224231 4.576642 2.641933 4.658244 5.310240 16 H 4.933281 5.562089 3.714239 4.941666 6.016112 17 H 4.880963 4.765777 2.439615 5.611996 5.939254 18 S 5.101110 5.766012 4.286951 5.073405 6.066792 19 O 4.687537 5.871115 4.866295 4.120767 5.579942 11 12 13 14 15 11 O 0.000000 12 C 4.359335 0.000000 13 H 5.130173 1.081976 0.000000 14 H 3.790144 1.081302 1.799703 0.000000 15 C 3.108247 2.939868 4.019439 2.710444 0.000000 16 H 2.881990 2.724748 3.751643 2.117451 1.081850 17 H 3.213123 4.020368 5.098949 3.735671 1.081195 18 S 1.417892 3.355905 4.099085 3.094729 2.618192 19 O 2.586297 2.440189 2.915411 2.376256 3.131311 16 17 18 19 16 H 0.000000 17 H 1.794966 0.000000 18 S 2.650252 3.058461 0.000000 19 O 2.997401 3.918865 1.422410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736255 0.6590713 0.5751835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4228633516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.826914845015E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-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=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.23D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.58D-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 0.000101080 -0.000144532 -0.000465401 2 6 -0.000070643 0.000030372 -0.000003267 3 6 -0.000549562 0.000161295 0.000630043 4 6 -0.000818137 0.000166050 0.000691985 5 6 -0.000732192 -0.000053458 0.000378661 6 6 -0.000219867 -0.000180927 -0.000246269 7 1 0.000044886 -0.000016064 -0.000082204 8 1 0.000014075 0.000007297 -0.000012693 9 1 -0.000086221 -0.000009497 0.000047454 10 1 -0.000003182 -0.000028212 -0.000049981 11 8 0.000252085 -0.001319239 -0.000304233 12 6 -0.001520581 0.000354846 0.001581984 13 1 -0.000193320 0.000000698 0.000239306 14 1 -0.000104203 0.000039180 0.000077704 15 6 -0.001127945 0.000248700 0.001737471 16 1 -0.000083115 0.000044096 0.000089499 17 1 -0.000107896 0.000027263 0.000204327 18 16 0.003177573 0.000460923 -0.002570113 19 8 0.002027166 0.000211209 -0.001944274 ------------------------------------------------------------------- Cartesian Forces: Max 0.003177573 RMS 0.000829546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006104803 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.69238 # 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 -2.761871 -1.151060 -0.456936 2 6 0 -1.621135 -1.557015 0.136035 3 6 0 -0.657387 -0.603356 0.706996 4 6 0 -0.977387 0.838571 0.579437 5 6 0 -2.224390 1.197804 -0.111217 6 6 0 -3.070604 0.265578 -0.592146 7 1 0 -3.485684 -1.860713 -0.856819 8 1 0 -1.377323 -2.614290 0.236826 9 1 0 -2.432971 2.263640 -0.213363 10 1 0 -3.998164 0.532153 -1.094811 11 8 0 3.225037 -0.712453 -0.163783 12 6 0 -0.153716 1.808782 1.022258 13 1 0 -0.344288 2.862049 0.864937 14 1 0 0.767110 1.628956 1.559597 15 6 0 0.477833 -1.051754 1.282713 16 1 0 1.160211 -0.430095 1.846470 17 1 0 0.734133 -2.100171 1.345213 18 16 0 2.023716 -0.150702 -0.663445 19 8 0 1.539521 1.185349 -0.668412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348218 0.000000 3 C 2.466489 1.471147 0.000000 4 C 2.866545 2.519891 1.482506 0.000000 5 C 2.434249 2.830915 2.523718 1.470058 0.000000 6 C 1.456180 2.439888 2.875141 2.466270 1.347745 7 H 1.089688 2.134136 3.467813 3.954810 3.391358 8 H 2.130568 1.089694 2.187058 3.492790 3.920551 9 H 3.439139 3.921551 3.495630 2.185882 1.090846 10 H 2.183692 3.395567 3.961904 3.467290 2.134672 11 O 6.010106 4.928342 3.980373 4.540750 5.774781 12 C 4.213211 3.777208 2.484248 1.347529 2.438392 13 H 4.867966 4.657227 3.483103 2.139343 2.693951 14 H 4.924286 4.228552 2.781966 2.151439 3.453489 15 C 3.678576 2.444550 1.349531 2.487084 3.782270 16 H 4.605235 3.454189 2.152227 2.790019 4.235341 17 H 4.046059 2.702668 2.141052 3.485960 4.663763 18 S 4.893384 3.987709 3.044884 3.395591 4.491084 19 O 4.899540 4.261155 3.149225 2.830584 3.804950 6 7 8 9 10 6 C 0.000000 7 H 2.182534 0.000000 8 H 3.442098 2.491812 0.000000 9 H 2.131268 4.304942 5.011114 0.000000 10 H 1.088165 2.458675 4.306062 2.494961 0.000000 11 O 6.385541 6.843433 4.995917 6.393171 7.388538 12 C 3.673693 5.300768 4.655930 2.632235 4.570727 13 H 4.037023 5.927672 5.608206 2.425576 4.756032 14 H 4.606175 6.008586 4.934922 3.713049 5.563874 15 C 4.223963 4.576186 2.641402 4.658633 5.309985 16 H 4.932606 5.562264 3.714935 4.940655 6.015471 17 H 4.881204 4.765830 2.439484 5.612714 5.939485 18 S 5.111798 5.771917 4.294976 5.088584 6.075806 19 O 4.701600 5.879343 4.874904 4.141313 5.592355 11 12 13 14 15 11 O 0.000000 12 C 4.379416 0.000000 13 H 5.155134 1.081868 0.000000 14 H 3.807051 1.081199 1.799521 0.000000 15 C 3.123236 2.940979 4.020979 2.710452 0.000000 16 H 2.895574 2.723655 3.750351 2.115777 1.081629 17 H 3.226056 4.021504 5.100714 3.735430 1.081099 18 S 1.417179 3.379702 4.125538 3.112581 2.643706 19 O 2.587908 2.472667 2.951477 2.399465 3.152570 16 17 18 19 16 H 0.000000 17 H 1.794981 0.000000 18 S 2.668965 3.081909 0.000000 19 O 3.012999 3.936747 1.421092 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8612241 0.6555583 0.5733076 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0345399801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 0.000068 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866680112944E-02 A.U. after 14 cycles NFock= 13 Conv=0.46D-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=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.15D-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 0.000113231 -0.000138736 -0.000454925 2 6 -0.000063529 0.000035464 0.000008472 3 6 -0.000534516 0.000163409 0.000606281 4 6 -0.000793986 0.000153765 0.000662856 5 6 -0.000718387 -0.000058571 0.000382576 6 6 -0.000212826 -0.000177409 -0.000225080 7 1 0.000046866 -0.000014841 -0.000080465 8 1 0.000014263 0.000007925 -0.000010044 9 1 -0.000085648 -0.000010458 0.000049868 10 1 -0.000003795 -0.000027451 -0.000045524 11 8 0.000212923 -0.001260813 -0.000296933 12 6 -0.001386295 0.000313857 0.001404846 13 1 -0.000170616 0.000001820 0.000204229 14 1 -0.000098162 0.000035051 0.000078691 15 6 -0.001013821 0.000278107 0.001546555 16 1 -0.000078509 0.000044683 0.000086505 17 1 -0.000093559 0.000029571 0.000179106 18 16 0.002955172 0.000409251 -0.002354583 19 8 0.001911196 0.000215377 -0.001742434 ------------------------------------------------------------------- Cartesian Forces: Max 0.002955172 RMS 0.000765165 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005661219 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.96165 # 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 -2.760801 -1.152328 -0.460827 2 6 0 -1.621750 -1.556755 0.136075 3 6 0 -0.661747 -0.602014 0.712248 4 6 0 -0.984016 0.840096 0.585159 5 6 0 -2.230626 1.197346 -0.107913 6 6 0 -3.072487 0.264074 -0.594048 7 1 0 -3.481285 -1.862690 -0.865348 8 1 0 -1.375873 -2.613660 0.235860 9 1 0 -2.441769 2.262855 -0.208087 10 1 0 -3.998941 0.529304 -1.099503 11 8 0 3.226541 -0.720637 -0.165611 12 6 0 -0.165489 1.811193 1.033925 13 1 0 -0.361148 2.864530 0.884187 14 1 0 0.758006 1.631814 1.566646 15 6 0 0.469266 -1.049261 1.295592 16 1 0 1.153076 -0.424835 1.854159 17 1 0 0.725547 -2.097339 1.362195 18 16 0 2.032904 -0.149291 -0.670866 19 8 0 1.551768 1.186578 -0.679211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348069 0.000000 3 C 2.466775 1.471432 0.000000 4 C 2.867194 2.520570 1.483135 0.000000 5 C 2.434461 2.831136 2.524231 1.470378 0.000000 6 C 1.456396 2.439904 2.875445 2.466585 1.347610 7 H 1.089656 2.134084 3.468128 3.955424 3.391413 8 H 2.130467 1.089707 2.187153 3.493421 3.920784 9 H 3.439351 3.921773 3.496137 2.185984 1.090838 10 H 2.183754 3.395487 3.962220 3.467629 2.134589 11 O 6.010139 4.929100 3.987917 4.552838 5.784691 12 C 4.213358 3.777553 2.484616 1.346999 2.438317 13 H 4.868526 4.657955 3.483798 2.139092 2.694200 14 H 4.923829 4.228089 2.781309 2.150529 3.453234 15 C 3.678174 2.444254 1.348892 2.487250 3.782391 16 H 4.605089 3.454377 2.151496 2.788830 4.234458 17 H 4.046119 2.702851 2.140797 3.486390 4.664239 18 S 4.902021 3.998576 3.062533 3.414425 4.506444 19 O 4.910847 4.273380 3.167785 2.854624 3.825310 6 7 8 9 10 6 C 0.000000 7 H 2.182624 0.000000 8 H 3.442179 2.491862 0.000000 9 H 2.131173 4.304964 5.011349 0.000000 10 H 1.088187 2.458543 4.306031 2.494916 0.000000 11 O 6.389911 6.840237 4.992687 6.405683 7.392029 12 C 3.673487 5.300864 4.656314 2.632118 4.570570 13 H 4.037190 5.928131 5.608971 2.425708 4.756243 14 H 4.605646 6.008139 4.934417 3.713011 5.563490 15 C 4.223695 4.575826 2.641005 4.658894 5.309729 16 H 4.931906 5.562414 3.715566 4.939580 6.014797 17 H 4.881415 4.765967 2.439504 5.613285 5.939697 18 S 5.122674 5.777529 4.302909 5.104441 6.085013 19 O 4.716142 5.887640 4.883671 4.162772 5.605267 11 12 13 14 15 11 O 0.000000 12 C 4.399422 0.000000 13 H 5.179479 1.081768 0.000000 14 H 3.824710 1.081115 1.799401 0.000000 15 C 3.137782 2.941697 4.022015 2.710167 0.000000 16 H 2.909677 2.722355 3.748818 2.113894 1.081435 17 H 3.237973 4.022229 5.101915 3.734894 1.081010 18 S 1.416505 3.403343 4.151240 3.131160 2.668684 19 O 2.589617 2.504785 2.986466 2.423255 3.173426 16 17 18 19 16 H 0.000000 17 H 1.795016 0.000000 18 S 2.688080 3.104418 0.000000 19 O 3.028789 3.953996 1.419897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8491134 0.6520330 0.5714001 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6492299139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -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) = -0.903210837919E-02 A.U. after 14 cycles NFock= 13 Conv=0.42D-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=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.97D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-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 0.000120909 -0.000132228 -0.000436527 2 6 -0.000055599 0.000039199 0.000015997 3 6 -0.000512779 0.000162978 0.000575269 4 6 -0.000763265 0.000142828 0.000628820 5 6 -0.000698425 -0.000062576 0.000379012 6 6 -0.000205066 -0.000172341 -0.000202510 7 1 0.000047792 -0.000013453 -0.000077158 8 1 0.000014387 0.000008381 -0.000007992 9 1 -0.000084095 -0.000011390 0.000050813 10 1 -0.000004354 -0.000026559 -0.000041005 11 8 0.000175979 -0.001194660 -0.000287311 12 6 -0.001266853 0.000283322 0.001246260 13 1 -0.000151539 0.000003192 0.000174219 14 1 -0.000092373 0.000032172 0.000077526 15 6 -0.000907737 0.000293701 0.001370859 16 1 -0.000073552 0.000044104 0.000082569 17 1 -0.000080609 0.000030502 0.000155906 18 16 0.002733099 0.000356273 -0.002148651 19 8 0.001804081 0.000216554 -0.001556094 ------------------------------------------------------------------- Cartesian Forces: Max 0.002733099 RMS 0.000703816 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 = 0.000000036 at pt 69 Maximum DWI gradient std dev = 0.005380537 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 3.23092 # 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 -2.759602 -1.153630 -0.464870 2 6 0 -1.622315 -1.556443 0.136185 3 6 0 -0.666291 -0.600541 0.717643 4 6 0 -0.990954 0.841626 0.591046 5 6 0 -2.237177 1.196830 -0.104357 6 6 0 -3.074482 0.262461 -0.595912 7 1 0 -3.476526 -1.864764 -0.874250 8 1 0 -1.374280 -2.612946 0.234999 9 1 0 -2.451132 2.261975 -0.202303 10 1 0 -3.999856 0.526294 -1.104114 11 8 0 3.227940 -0.729081 -0.167519 12 6 0 -0.177212 1.813609 1.045215 13 1 0 -0.377527 2.866907 0.902179 14 1 0 0.748478 1.634786 1.574164 15 6 0 0.460930 -1.046443 1.308030 16 1 0 1.145712 -0.419372 1.862099 17 1 0 0.717483 -2.094131 1.378293 18 16 0 2.042135 -0.147950 -0.678247 19 8 0 1.564367 1.187950 -0.689713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347941 0.000000 3 C 2.467022 1.471674 0.000000 4 C 2.867773 2.521161 1.483671 0.000000 5 C 2.434658 2.831329 2.524660 1.470655 0.000000 6 C 1.456584 2.439911 2.875688 2.466859 1.347498 7 H 1.089625 2.134042 3.468401 3.955971 3.391471 8 H 2.130384 1.089718 2.187229 3.493963 3.920988 9 H 3.439543 3.921967 3.496564 2.186073 1.090828 10 H 2.183806 3.395414 3.962476 3.467924 2.134519 11 O 6.009935 4.929680 3.995631 4.565261 5.794879 12 C 4.213502 3.777818 2.484878 1.346549 2.438316 13 H 4.869068 4.658569 3.484341 2.138891 2.694544 14 H 4.923368 4.227575 2.780627 2.149708 3.453024 15 C 3.677837 2.444020 1.348337 2.487335 3.782445 16 H 4.604932 3.454517 2.150803 2.787657 4.233555 17 H 4.046221 2.703071 2.140584 3.486716 4.664621 18 S 4.910560 4.009407 3.080409 3.433655 4.522199 19 O 4.922424 4.285877 3.186720 2.879227 3.846356 6 7 8 9 10 6 C 0.000000 7 H 2.182704 0.000000 8 H 3.442247 2.491916 0.000000 9 H 2.131091 4.304987 5.011557 0.000000 10 H 1.088207 2.458428 4.306007 2.494874 0.000000 11 O 6.394310 6.836601 4.989128 6.418683 7.395554 12 C 3.673354 5.300966 4.656588 2.632118 4.570492 13 H 4.037447 5.928592 5.609584 2.426039 4.756569 14 H 4.605163 6.007681 4.933832 3.713046 5.563147 15 C 4.223430 4.575539 2.640706 4.659060 5.309477 16 H 4.931202 5.562539 3.716125 4.938488 6.014114 17 H 4.881599 4.766158 2.439623 5.613739 5.939887 18 S 5.133710 5.782861 4.310698 5.120909 6.094392 19 O 4.731199 5.896076 4.892602 4.185133 5.618727 11 12 13 14 15 11 O 0.000000 12 C 4.419396 0.000000 13 H 5.203343 1.081675 0.000000 14 H 3.843054 1.081049 1.799325 0.000000 15 C 3.151874 2.942141 4.022689 2.709704 0.000000 16 H 2.924199 2.720961 3.747176 2.111934 1.081266 17 H 3.248891 4.022667 5.102708 3.734187 1.080929 18 S 1.415871 3.426884 4.176346 3.150405 2.693101 19 O 2.591364 2.536637 3.020591 2.447546 3.193910 16 17 18 19 16 H 0.000000 17 H 1.795068 0.000000 18 S 2.707508 3.125969 0.000000 19 O 3.044749 3.970632 1.418810 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372884 0.6485041 0.5694614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2669732708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 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) = -0.936732869457E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.86D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-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 0.000124309 -0.000125315 -0.000411979 2 6 -0.000046900 0.000041920 0.000019540 3 6 -0.000486174 0.000160706 0.000539041 4 6 -0.000728066 0.000133210 0.000591477 5 6 -0.000673702 -0.000065584 0.000369023 6 6 -0.000197373 -0.000166336 -0.000179237 7 1 0.000047741 -0.000012029 -0.000072653 8 1 0.000014523 0.000008717 -0.000006568 9 1 -0.000081724 -0.000012248 0.000050456 10 1 -0.000004910 -0.000025594 -0.000036523 11 8 0.000141860 -0.001125081 -0.000275922 12 6 -0.001161880 0.000260245 0.001107239 13 1 -0.000135681 0.000004462 0.000149095 14 1 -0.000086977 0.000030171 0.000075062 15 6 -0.000811274 0.000299267 0.001212595 16 1 -0.000068564 0.000042738 0.000078124 17 1 -0.000069222 0.000030497 0.000135181 18 16 0.002518600 0.000304835 -0.001956524 19 8 0.001705413 0.000215419 -0.001387427 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518600 RMS 0.000646549 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005244239 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 3.50019 # 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 -2.758295 -1.154965 -0.469004 2 6 0 -1.622815 -1.556081 0.136336 3 6 0 -0.670970 -0.598946 0.723123 4 6 0 -0.998158 0.843169 0.597054 5 6 0 -2.244012 1.196255 -0.100596 6 6 0 -3.076594 0.260744 -0.597711 7 1 0 -3.471471 -1.866924 -0.883388 8 1 0 -1.372526 -2.612152 0.234193 9 1 0 -2.461001 2.260997 -0.196112 10 1 0 -4.000925 0.523126 -1.108597 11 8 0 3.229226 -0.737750 -0.169496 12 6 0 -0.188935 1.816066 1.056169 13 1 0 -0.393568 2.869235 0.919063 14 1 0 0.738554 1.637923 1.582081 15 6 0 0.452827 -1.043347 1.320025 16 1 0 1.138163 -0.413751 1.870244 17 1 0 0.709924 -2.090605 1.393508 18 16 0 2.051380 -0.146692 -0.685577 19 8 0 1.577347 1.189458 -0.699920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347830 0.000000 3 C 2.467235 1.471882 0.000000 4 C 2.868293 2.521677 1.484129 0.000000 5 C 2.434841 2.831497 2.525019 1.470897 0.000000 6 C 1.456747 2.439908 2.875882 2.467099 1.347404 7 H 1.089596 2.134008 3.468638 3.956461 3.391531 8 H 2.130314 1.089728 2.187289 3.494433 3.921165 9 H 3.439716 3.922137 3.496923 2.186152 1.090817 10 H 2.183850 3.395345 3.962681 3.468181 2.134458 11 O 6.009507 4.930061 4.003444 4.577955 5.805295 12 C 4.213643 3.778026 2.485067 1.346164 2.438363 13 H 4.869585 4.659091 3.484770 2.138730 2.694942 14 H 4.922918 4.227044 2.779955 2.148972 3.452850 15 C 3.677552 2.443830 1.347852 2.487365 3.782449 16 H 4.604765 3.454613 2.150150 2.786526 4.232663 17 H 4.046347 2.703308 2.140405 3.486963 4.664927 18 S 4.918993 4.020153 3.098413 3.453209 4.538293 19 O 4.934312 4.298645 3.205990 2.904356 3.868077 6 7 8 9 10 6 C 0.000000 7 H 2.182776 0.000000 8 H 3.442302 2.491972 0.000000 9 H 2.131020 4.305011 5.011738 0.000000 10 H 1.088226 2.458329 4.305988 2.494832 0.000000 11 O 6.398728 6.832570 4.985224 6.432097 7.399108 12 C 3.673271 5.301069 4.656785 2.632196 4.570467 13 H 4.037754 5.929040 5.610081 2.426489 4.756959 14 H 4.604722 6.007229 4.933214 3.713131 5.562839 15 C 4.223171 4.575305 2.640472 4.659158 5.309232 16 H 4.930509 5.562636 3.716609 4.937417 6.013440 17 H 4.881754 4.766378 2.439799 5.614098 5.940053 18 S 5.144885 5.787937 4.318287 5.137910 6.103933 19 O 4.746802 5.904718 4.901689 4.208357 5.632773 11 12 13 14 15 11 O 0.000000 12 C 4.439376 0.000000 13 H 5.226848 1.081590 0.000000 14 H 3.862032 1.080997 1.799283 0.000000 15 C 3.165510 2.942401 4.023115 2.709156 0.000000 16 H 2.939057 2.719558 3.745523 2.109998 1.081119 17 H 3.258846 4.022913 5.103216 3.733404 1.080855 18 S 1.415277 3.450378 4.201007 3.170274 2.716947 19 O 2.593103 2.568315 3.054057 2.472291 3.214054 16 17 18 19 16 H 0.000000 17 H 1.795134 0.000000 18 S 2.727179 3.146570 0.000000 19 O 3.060867 3.986688 1.417819 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257444 0.6449786 0.5674927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8878064430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -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) = -0.967494834941E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-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 0.000123918 -0.000118248 -0.000383154 2 6 -0.000037624 0.000043831 0.000019735 3 6 -0.000456488 0.000157133 0.000499688 4 6 -0.000690195 0.000124757 0.000552311 5 6 -0.000645442 -0.000067647 0.000353826 6 6 -0.000190210 -0.000159884 -0.000155908 7 1 0.000046847 -0.000010663 -0.000067348 8 1 0.000014709 0.000008973 -0.000005728 9 1 -0.000078693 -0.000012984 0.000049010 10 1 -0.000005490 -0.000024601 -0.000032164 11 8 0.000110667 -0.001055189 -0.000263336 12 6 -0.001070022 0.000242049 0.000987170 13 1 -0.000122521 0.000005453 0.000128364 14 1 -0.000082041 0.000028705 0.000071955 15 6 -0.000724907 0.000298004 0.001072133 16 1 -0.000063747 0.000040915 0.000073516 17 1 -0.000059379 0.000029917 0.000117053 18 16 0.002316324 0.000257084 -0.001780197 19 8 0.001614293 0.000212396 -0.001236925 ------------------------------------------------------------------- Cartesian Forces: Max 0.002316324 RMS 0.000593851 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005229217 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 3.76946 # 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 -2.756907 -1.156330 -0.473170 2 6 0 -1.623235 -1.555669 0.136499 3 6 0 -0.675740 -0.597236 0.728632 4 6 0 -1.005590 0.844727 0.603141 5 6 0 -2.251097 1.195623 -0.096681 6 6 0 -3.078830 0.258929 -0.599418 7 1 0 -3.466190 -1.869162 -0.892629 8 1 0 -1.370588 -2.611278 0.233390 9 1 0 -2.471306 2.259920 -0.189623 10 1 0 -4.002166 0.519805 -1.112905 11 8 0 3.230386 -0.746615 -0.171530 12 6 0 -0.200699 1.818589 1.066833 13 1 0 -0.409396 2.871553 0.935000 14 1 0 0.728248 1.641255 1.590355 15 6 0 0.444951 -1.040015 1.331587 16 1 0 1.130461 -0.408005 1.878561 17 1 0 0.702848 -2.086808 1.407870 18 16 0 2.060619 -0.145522 -0.692849 19 8 0 1.590724 1.191098 -0.709837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347732 0.000000 3 C 2.467422 1.472060 0.000000 4 C 2.868761 2.522131 1.484523 0.000000 5 C 2.435010 2.831642 2.525319 1.471111 0.000000 6 C 1.456891 2.439897 2.876035 2.467312 1.347324 7 H 1.089568 2.133979 3.468846 3.956902 3.391591 8 H 2.130254 1.089738 2.187337 3.494841 3.921319 9 H 3.439873 3.922282 3.497226 2.186223 1.090805 10 H 2.183886 3.395279 3.962846 3.468409 2.134405 11 O 6.008871 4.930221 4.011287 4.590857 5.815887 12 C 4.213781 3.778194 2.485208 1.345833 2.438439 13 H 4.870071 4.659539 3.485115 2.138598 2.695361 14 H 4.922492 4.226523 2.779315 2.148311 3.452705 15 C 3.677305 2.443671 1.347426 2.487359 3.782421 16 H 4.604592 3.454672 2.149537 2.785453 4.231801 17 H 4.046481 2.703545 2.140256 3.487155 4.665171 18 S 4.927327 4.030771 3.116460 3.473014 4.554667 19 O 4.946547 4.311676 3.225553 2.929971 3.890446 6 7 8 9 10 6 C 0.000000 7 H 2.182841 0.000000 8 H 3.442347 2.492028 0.000000 9 H 2.130957 4.305035 5.011895 0.000000 10 H 1.088244 2.458242 4.305972 2.494791 0.000000 11 O 6.403156 6.828193 4.980952 6.445841 7.402689 12 C 3.673223 5.301172 4.656929 2.632320 4.570476 13 H 4.038084 5.929469 5.610489 2.427004 4.757377 14 H 4.604321 6.006792 4.932597 3.713248 5.562561 15 C 4.222922 4.575112 2.640282 4.659207 5.308996 16 H 4.929839 5.562704 3.717022 4.936389 6.012784 17 H 4.881883 4.766608 2.440002 5.614382 5.940194 18 S 5.156185 5.792795 4.325628 5.155360 6.113630 19 O 4.762968 5.913627 4.910918 4.232386 5.647435 11 12 13 14 15 11 O 0.000000 12 C 4.459390 0.000000 13 H 5.250101 1.081512 0.000000 14 H 3.881605 1.080955 1.799265 0.000000 15 C 3.178693 2.942546 4.023376 2.708584 0.000000 16 H 2.954186 2.718200 3.743924 2.108152 1.080991 17 H 3.267884 4.023037 5.103532 3.732613 1.080789 18 S 1.414722 3.473871 4.225354 3.190738 2.740227 19 O 2.594802 2.599904 3.087053 2.497477 3.233895 16 17 18 19 16 H 0.000000 17 H 1.795211 0.000000 18 S 2.747043 3.166253 0.000000 19 O 3.077138 4.002209 1.416914 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144776 0.6414625 0.5654953 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5117833550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995747695970E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-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=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-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 0.000120467 -0.000111231 -0.000351907 2 6 -0.000028108 0.000045062 0.000017478 3 6 -0.000425279 0.000152658 0.000459107 4 6 -0.000651131 0.000117279 0.000512654 5 6 -0.000614717 -0.000068812 0.000334774 6 6 -0.000183703 -0.000153328 -0.000133208 7 1 0.000045265 -0.000009419 -0.000061600 8 1 0.000014935 0.000009175 -0.000005357 9 1 -0.000075175 -0.000013554 0.000046732 10 1 -0.000006104 -0.000023614 -0.000027989 11 8 0.000082253 -0.000987070 -0.000250050 12 6 -0.000989552 0.000226794 0.000884452 13 1 -0.000111532 0.000006111 0.000111384 14 1 -0.000077566 0.000027507 0.000068628 15 6 -0.000648395 0.000292346 0.000948791 16 1 -0.000059242 0.000038853 0.000068936 17 1 -0.000050956 0.000029023 0.000101408 18 16 0.002128886 0.000214369 -0.001620248 19 8 0.001529654 0.000207853 -0.001103984 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128886 RMS 0.000545834 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005305717 at pt 71 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 4.03874 # 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 -2.755465 -1.157722 -0.477313 2 6 0 -1.623560 -1.555210 0.136646 3 6 0 -0.680561 -0.595421 0.734119 4 6 0 -1.013211 0.846304 0.609266 5 6 0 -2.258394 1.194936 -0.092663 6 6 0 -3.081194 0.257022 -0.601008 7 1 0 -3.460750 -1.871471 -0.901852 8 1 0 -1.368447 -2.610327 0.232539 9 1 0 -2.481975 2.258746 -0.182945 10 1 0 -4.003595 0.516335 -1.116998 11 8 0 3.231409 -0.755651 -0.173609 12 6 0 -0.212536 1.821187 1.077258 13 1 0 -0.425108 2.873882 0.950143 14 1 0 0.717570 1.644792 1.598969 15 6 0 0.437297 -1.036478 1.342732 16 1 0 1.122631 -0.402156 1.887025 17 1 0 0.696228 -2.082776 1.421424 18 16 0 2.069837 -0.144444 -0.700061 19 8 0 1.604502 1.192863 -0.719474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347646 0.000000 3 C 2.467585 1.472215 0.000000 4 C 2.869184 2.522531 1.484862 0.000000 5 C 2.435166 2.831766 2.525570 1.471302 0.000000 6 C 1.457017 2.439879 2.876154 2.467502 1.347255 7 H 1.089540 2.133955 3.469028 3.957300 3.391651 8 H 2.130204 1.089748 2.187376 3.495198 3.921452 9 H 3.440014 3.922406 3.497480 2.186288 1.090794 10 H 2.183917 3.395215 3.962978 3.468611 2.134359 11 O 6.008041 4.930141 4.019099 4.603907 5.826602 12 C 4.213915 3.778333 2.485315 1.345547 2.438533 13 H 4.870526 4.659927 3.485397 2.138489 2.695783 14 H 4.922093 4.226026 2.778721 2.147720 3.452586 15 C 3.677090 2.443534 1.347051 2.487331 3.782369 16 H 4.604411 3.454697 2.148964 2.784447 4.230981 17 H 4.046617 2.703775 2.140130 3.487304 4.665366 18 S 4.935573 4.041228 3.134476 3.493008 4.571264 19 O 4.959153 4.324955 3.245367 2.956024 3.913421 6 7 8 9 10 6 C 0.000000 7 H 2.182900 0.000000 8 H 3.442381 2.492084 0.000000 9 H 2.130901 4.305057 5.012029 0.000000 10 H 1.088262 2.458167 4.305957 2.494750 0.000000 11 O 6.407584 6.823517 4.976290 6.459832 7.406296 12 C 3.673199 5.301273 4.657037 2.632475 4.570507 13 H 4.038418 5.929872 5.610828 2.427547 4.757801 14 H 4.603956 6.006377 4.932001 3.713387 5.562310 15 C 4.222682 4.574946 2.640121 4.659220 5.308768 16 H 4.929195 5.562742 3.717367 4.935419 6.012152 17 H 4.881987 4.766836 2.440213 5.614604 5.940311 18 S 5.167602 5.797477 4.332681 5.173173 6.123483 19 O 4.779705 5.922853 4.920265 4.257143 5.662727 11 12 13 14 15 11 O 0.000000 12 C 4.479456 0.000000 13 H 5.273182 1.081440 0.000000 14 H 3.901737 1.080923 1.799264 0.000000 15 C 3.191429 2.942620 4.023529 2.708029 0.000000 16 H 2.969531 2.716919 3.742415 2.106429 1.080881 17 H 3.276055 4.023087 5.103720 3.731854 1.080729 18 S 1.414205 3.497398 4.249496 3.211780 2.762954 19 O 2.596440 2.631476 3.119738 2.523107 3.253463 16 17 18 19 16 H 0.000000 17 H 1.795296 0.000000 18 S 2.767061 3.185064 0.000000 19 O 3.093561 4.017240 1.416087 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034832 0.6379607 0.5634714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1389845884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 0.000065 -0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102173254895E-01 A.U. after 13 cycles NFock= 12 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=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-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 0.000114710 -0.000104395 -0.000319799 2 6 -0.000018684 0.000045725 0.000013694 3 6 -0.000393915 0.000147515 0.000418995 4 6 -0.000612008 0.000110573 0.000473733 5 6 -0.000582455 -0.000069150 0.000313160 6 6 -0.000177793 -0.000146904 -0.000111760 7 1 0.000043181 -0.000008324 -0.000055752 8 1 0.000015170 0.000009344 -0.000005323 9 1 -0.000071316 -0.000013925 0.000043855 10 1 -0.000006706 -0.000022645 -0.000024105 11 8 0.000056374 -0.000921946 -0.000236526 12 6 -0.000918681 0.000213176 0.000796931 13 1 -0.000102247 0.000006445 0.000097503 14 1 -0.000073528 0.000026409 0.000065334 15 6 -0.000581043 0.000283961 0.000841204 16 1 -0.000055100 0.000036706 0.000064486 17 1 -0.000043811 0.000027973 0.000088049 18 16 0.001957256 0.000177390 -0.001476348 19 8 0.001450596 0.000202069 -0.000987331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001957256 RMS 0.000502360 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005446081 at pt 71 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 4.30802 # 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 -2.753992 -1.159140 -0.481385 2 6 0 -1.623783 -1.554704 0.136755 3 6 0 -0.685400 -0.593509 0.739544 4 6 0 -1.020989 0.847898 0.615393 5 6 0 -2.265866 1.194194 -0.088590 6 6 0 -3.083689 0.255026 -0.602463 7 1 0 -3.455212 -1.873845 -0.910954 8 1 0 -1.366089 -2.609298 0.231601 9 1 0 -2.492933 2.257478 -0.176183 10 1 0 -4.005223 0.512722 -1.120843 11 8 0 3.232285 -0.764837 -0.175722 12 6 0 -0.224468 1.823862 1.087491 13 1 0 -0.440779 2.876232 0.964631 14 1 0 0.706526 1.648528 1.607921 15 6 0 0.429853 -1.032762 1.353481 16 1 0 1.114692 -0.396219 1.895614 17 1 0 0.690032 -2.078538 1.434226 18 16 0 2.079022 -0.143452 -0.707211 19 8 0 1.618677 1.194747 -0.728844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347569 0.000000 3 C 2.467727 1.472349 0.000000 4 C 2.869569 2.522886 1.485157 0.000000 5 C 2.435310 2.831871 2.525780 1.471473 0.000000 6 C 1.457129 2.439856 2.876245 2.467672 1.347195 7 H 1.089514 2.133935 3.469187 3.957659 3.391708 8 H 2.130161 1.089757 2.187407 3.495512 3.921565 9 H 3.440141 3.922510 3.497693 2.186349 1.090781 10 H 2.183943 3.395153 3.963081 3.468791 2.134318 11 O 6.007031 4.929800 4.026825 4.617047 5.837385 12 C 4.214044 3.778451 2.485400 1.345298 2.438638 13 H 4.870949 4.660266 3.485629 2.138399 2.696196 14 H 4.921725 4.225561 2.778177 2.147190 3.452490 15 C 3.676898 2.443413 1.346719 2.487288 3.782302 16 H 4.604225 3.454694 2.148430 2.783510 4.230207 17 H 4.046748 2.703992 2.140025 3.487422 4.665521 18 S 4.943748 4.051503 3.152408 3.513136 4.588032 19 O 4.972148 4.338466 3.265394 2.982468 3.936954 6 7 8 9 10 6 C 0.000000 7 H 2.182954 0.000000 8 H 3.442407 2.492139 0.000000 9 H 2.130849 4.305078 5.012142 0.000000 10 H 1.088278 2.458103 4.305943 2.494710 0.000000 11 O 6.412002 6.818584 4.971217 6.473987 7.409922 12 C 3.673192 5.301370 4.657119 2.632646 4.570551 13 H 4.038747 5.930249 5.611112 2.428095 4.758219 14 H 4.603626 6.005989 4.931437 3.713540 5.562085 15 C 4.222452 4.574802 2.639980 4.659209 5.308550 16 H 4.928581 5.562753 3.717652 4.934511 6.011549 17 H 4.882070 4.767055 2.440420 5.614777 5.940407 18 S 5.179126 5.802027 4.339419 5.191264 6.133490 19 O 4.797009 5.932433 4.929711 4.282542 5.678651 11 12 13 14 15 11 O 0.000000 12 C 4.499580 0.000000 13 H 5.296149 1.081373 0.000000 14 H 3.922393 1.080898 1.799275 0.000000 15 C 3.203728 2.942650 4.023611 2.707508 0.000000 16 H 2.985048 2.715727 3.741010 2.104841 1.080786 17 H 3.283412 4.023092 5.103823 3.731148 1.080676 18 S 1.413724 3.520987 4.273517 3.233383 2.785154 19 O 2.598008 2.663090 3.152239 2.549197 3.272794 16 17 18 19 16 H 0.000000 17 H 1.795387 0.000000 18 S 2.787206 3.203061 0.000000 19 O 3.110137 4.031830 1.415331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927552 0.6344771 0.5614236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7695114901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -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) = -0.104567373061E-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=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-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 0.000107481 -0.000097863 -0.000288188 2 6 -0.000009832 0.000045880 0.000009322 3 6 -0.000363338 0.000141920 0.000380621 4 6 -0.000573667 0.000104468 0.000436418 5 6 -0.000549483 -0.000068776 0.000290242 6 6 -0.000172180 -0.000140683 -0.000092171 7 1 0.000040764 -0.000007382 -0.000050032 8 1 0.000015364 0.000009480 -0.000005472 9 1 -0.000067271 -0.000014096 0.000040631 10 1 -0.000007265 -0.000021705 -0.000020558 11 8 0.000032729 -0.000860385 -0.000223114 12 6 -0.000855746 0.000200398 0.000722324 13 1 -0.000094288 0.000006507 0.000086113 14 1 -0.000069861 0.000025313 0.000062160 15 6 -0.000522011 0.000273926 0.000747788 16 1 -0.000051339 0.000034543 0.000060237 17 1 -0.000037762 0.000026869 0.000076686 18 16 0.001801424 0.000146246 -0.001347701 19 8 0.001376282 0.000195339 -0.000885306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001801424 RMS 0.000463148 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005629285 at pt 71 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 4.57730 # 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 -2.752511 -1.160581 -0.485351 2 6 0 -1.623897 -1.554155 0.136814 3 6 0 -0.690231 -0.591510 0.744877 4 6 0 -1.028892 0.849510 0.621495 5 6 0 -2.273476 1.193400 -0.084506 6 6 0 -3.086314 0.252948 -0.603775 7 1 0 -3.449627 -1.876278 -0.919855 8 1 0 -1.363508 -2.608196 0.230548 9 1 0 -2.504109 2.256120 -0.169426 10 1 0 -4.007053 0.508974 -1.124423 11 8 0 3.233002 -0.774154 -0.177857 12 6 0 -0.236510 1.826608 1.097576 13 1 0 -0.456459 2.878605 0.978582 14 1 0 0.695126 1.652447 1.617210 15 6 0 0.422610 -1.028889 1.363859 16 1 0 1.106657 -0.390208 1.904312 17 1 0 0.684232 -2.074122 1.446335 18 16 0 2.088168 -0.142540 -0.714302 19 8 0 1.633236 1.196743 -0.737964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347501 0.000000 3 C 2.467853 1.472466 0.000000 4 C 2.869919 2.523202 1.485413 0.000000 5 C 2.435443 2.831960 2.525954 1.471627 0.000000 6 C 1.457229 2.439827 2.876314 2.467824 1.347144 7 H 1.089489 2.133918 3.469327 3.957984 3.391764 8 H 2.130123 1.089766 2.187432 3.495788 3.921662 9 H 3.440256 3.922595 3.497871 2.186407 1.090769 10 H 2.183965 3.395092 3.963162 3.468953 2.134282 11 O 6.005850 4.929186 4.034421 4.630225 5.848186 12 C 4.214168 3.778553 2.485468 1.345081 2.438749 13 H 4.871343 4.660563 3.485823 2.138322 2.696594 14 H 4.921391 4.225131 2.777682 2.146717 3.452413 15 C 3.676726 2.443304 1.346424 2.487237 3.782223 16 H 4.604035 3.454670 2.147934 2.782641 4.229481 17 H 4.046871 2.704195 2.139938 3.487517 4.665642 18 S 4.951868 4.061586 3.170218 3.533352 4.604923 19 O 4.985535 4.352193 3.285599 3.009257 3.960987 6 7 8 9 10 6 C 0.000000 7 H 2.183004 0.000000 8 H 3.442426 2.492193 0.000000 9 H 2.130803 4.305097 5.012237 0.000000 10 H 1.088294 2.458047 4.305928 2.494671 0.000000 11 O 6.416392 6.813425 4.965723 6.488226 7.413555 12 C 3.673198 5.301463 4.657183 2.632827 4.570606 13 H 4.039067 5.930601 5.611353 2.428637 4.758624 14 H 4.603331 6.005629 4.930911 3.713704 5.561885 15 C 4.222232 4.574674 2.639853 4.659178 5.308341 16 H 4.927997 5.562737 3.717885 4.933667 6.010973 17 H 4.882133 4.767263 2.440618 5.614909 5.940483 18 S 5.190750 5.806486 4.345834 5.209555 6.143646 19 O 4.814863 5.942393 4.939236 4.308496 5.695194 11 12 13 14 15 11 O 0.000000 12 C 4.519756 0.000000 13 H 5.319034 1.081312 0.000000 14 H 3.943535 1.080878 1.799294 0.000000 15 C 3.215599 2.942654 4.023645 2.707030 0.000000 16 H 3.000697 2.714626 3.739713 2.103384 1.080705 17 H 3.290006 4.023070 5.103869 3.730500 1.080629 18 S 1.413278 3.544653 4.297476 3.255532 2.806858 19 O 2.599501 2.694788 3.184654 2.575764 3.291916 16 17 18 19 16 H 0.000000 17 H 1.795480 0.000000 18 S 2.807462 3.220310 0.000000 19 O 3.126871 4.046026 1.414638 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822852 0.6310152 0.5593551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.4034810345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 0.000062 -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) = -0.106777525747E-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=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-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 0.000099490 -0.000091670 -0.000258043 2 6 -0.000001873 0.000045605 0.000005101 3 6 -0.000334298 0.000135974 0.000344908 4 6 -0.000536684 0.000098789 0.000401409 5 6 -0.000516476 -0.000067819 0.000267020 6 6 -0.000166567 -0.000134699 -0.000074844 7 1 0.000038174 -0.000006582 -0.000044623 8 1 0.000015464 0.000009592 -0.000005674 9 1 -0.000063154 -0.000014081 0.000037255 10 1 -0.000007722 -0.000020788 -0.000017417 11 8 0.000011049 -0.000802514 -0.000210108 12 6 -0.000799276 0.000188041 0.000658364 13 1 -0.000087345 0.000006349 0.000076689 14 1 -0.000066505 0.000024172 0.000059124 15 6 -0.000470374 0.000262875 0.000666886 16 1 -0.000047938 0.000032414 0.000056214 17 1 -0.000032657 0.000025750 0.000067058 18 16 0.001660626 0.000120681 -0.001233231 19 8 0.001306064 0.000187910 -0.000796091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660626 RMS 0.000427832 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005844992 at pt 71 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 4.84658 # 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 -2.751036 -1.162045 -0.489182 2 6 0 -1.623903 -1.553565 0.136818 3 6 0 -0.695038 -0.589432 0.750102 4 6 0 -1.036895 0.851133 0.627553 5 6 0 -2.281187 1.192558 -0.080446 6 6 0 -3.089059 0.250793 -0.604943 7 1 0 -3.444039 -1.878763 -0.928498 8 1 0 -1.360709 -2.607023 0.229372 9 1 0 -2.515438 2.254680 -0.162749 10 1 0 -4.009076 0.505098 -1.127738 11 8 0 3.233545 -0.783585 -0.180005 12 6 0 -0.248664 1.829414 1.107546 13 1 0 -0.472179 2.880996 0.992094 14 1 0 0.683383 1.656525 1.626836 15 6 0 0.415554 -1.024881 1.373894 16 1 0 1.098538 -0.384136 1.913107 17 1 0 0.678794 -2.069549 1.457816 18 16 0 2.097271 -0.141697 -0.721340 19 8 0 1.648160 1.198844 -0.746846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467963 1.472569 0.000000 4 C 2.870238 2.523484 1.485636 0.000000 5 C 2.435566 2.832034 2.526098 1.471767 0.000000 6 C 1.457317 2.439795 2.876363 2.467961 1.347099 7 H 1.089465 2.133904 3.469449 3.958279 3.391818 8 H 2.130091 1.089776 2.187453 3.496033 3.921745 9 H 3.440360 3.922666 3.498018 2.186461 1.090757 10 H 2.183984 3.395033 3.963223 3.469099 2.134250 11 O 6.004501 4.928291 4.041851 4.643394 5.858953 12 C 4.214290 3.778643 2.485525 1.344892 2.438865 13 H 4.871710 4.660826 3.485986 2.138256 2.696975 14 H 4.921088 4.224737 2.777235 2.146294 3.452355 15 C 3.676569 2.443205 1.346160 2.487180 3.782137 16 H 4.603841 3.454627 2.147473 2.781836 4.228801 17 H 4.046987 2.704384 2.139864 3.487594 4.665735 18 S 4.959949 4.071479 3.187883 3.553621 4.621891 19 O 4.999311 4.366121 3.305958 3.036345 3.985461 6 7 8 9 10 6 C 0.000000 7 H 2.183050 0.000000 8 H 3.442439 2.492246 0.000000 9 H 2.130760 4.305116 5.012316 0.000000 10 H 1.088309 2.457999 4.305914 2.494633 0.000000 11 O 6.420735 6.808067 4.959807 6.502474 7.417174 12 C 3.673215 5.301554 4.657232 2.633015 4.570668 13 H 4.039376 5.930930 5.611558 2.429165 4.759015 14 H 4.603068 6.005298 4.930422 3.713874 5.561712 15 C 4.222020 4.574558 2.639737 4.659132 5.308141 16 H 4.927441 5.562700 3.718075 4.932885 6.010424 17 H 4.882180 4.767457 2.440804 5.615008 5.940541 18 S 5.202463 5.810889 4.351932 5.227976 6.153941 19 O 4.833237 5.952743 4.948829 4.334917 5.712327 11 12 13 14 15 11 O 0.000000 12 C 4.539970 0.000000 13 H 5.341850 1.081255 0.000000 14 H 3.965115 1.080862 1.799319 0.000000 15 C 3.227058 2.942640 4.023645 2.706595 0.000000 16 H 3.016444 2.713611 3.738516 2.102047 1.080635 17 H 3.295893 4.023031 5.103874 3.729909 1.080587 18 S 1.412863 3.568405 4.321412 3.278203 2.828108 19 O 2.600919 2.726597 3.217046 2.602813 3.310863 16 17 18 19 16 H 0.000000 17 H 1.795576 0.000000 18 S 2.827818 3.236883 0.000000 19 O 3.143765 4.059876 1.414002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720621 0.6275780 0.5572691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0410138913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 0.000061 -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) = -0.108821938574E-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=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-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 0.000091332 -0.000085849 -0.000230024 2 6 0.000004894 0.000044952 0.000001583 3 6 -0.000307260 0.000129756 0.000312438 4 6 -0.000501412 0.000093403 0.000369077 5 6 -0.000483981 -0.000066430 0.000244281 6 6 -0.000160650 -0.000128896 -0.000060039 7 1 0.000035547 -0.000005899 -0.000039635 8 1 0.000015436 0.000009667 -0.000005827 9 1 -0.000059065 -0.000013908 0.000033886 10 1 -0.000008033 -0.000019889 -0.000014707 11 8 -0.000008886 -0.000748198 -0.000197729 12 6 -0.000747999 0.000175909 0.000603015 13 1 -0.000081183 0.000006031 0.000068790 14 1 -0.000063389 0.000022972 0.000056188 15 6 -0.000425233 0.000251189 0.000596950 16 1 -0.000044865 0.000030329 0.000052435 17 1 -0.000028361 0.000024635 0.000058908 18 16 0.001533708 0.000100205 -0.001131741 19 8 0.001239399 0.000180022 -0.000717850 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533708 RMS 0.000396008 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006092782 at pt 95 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 5.11587 # 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 -2.749581 -1.163530 -0.492864 2 6 0 -1.623808 -1.552938 0.136772 3 6 0 -0.699808 -0.587289 0.755214 4 6 0 -1.044974 0.852765 0.633554 5 6 0 -2.288969 1.191670 -0.076439 6 6 0 -3.091914 0.248568 -0.605973 7 1 0 -3.438476 -1.881294 -0.936848 8 1 0 -1.357706 -2.605783 0.228080 9 1 0 -2.526863 2.253163 -0.156210 10 1 0 -4.011277 0.501107 -1.130802 11 8 0 3.233903 -0.793112 -0.182161 12 6 0 -0.260927 1.832267 1.117429 13 1 0 -0.487950 2.883396 1.005240 14 1 0 0.671317 1.660737 1.636790 15 6 0 0.408669 -1.020759 1.383618 16 1 0 1.090345 -0.378015 1.921987 17 1 0 0.673685 -2.064842 1.468731 18 16 0 2.106331 -0.140912 -0.728336 19 8 0 1.663425 1.201044 -0.755505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468060 1.472659 0.000000 4 C 2.870531 2.523737 1.485831 0.000000 5 C 2.435681 2.832097 2.526217 1.471894 0.000000 6 C 1.457397 2.439760 2.876396 2.468086 1.347059 7 H 1.089442 2.133893 3.469557 3.958548 3.391870 8 H 2.130064 1.089785 2.187469 3.496250 3.921816 9 H 3.440455 3.922722 3.498140 2.186513 1.090744 10 H 2.184000 3.394975 3.963267 3.469232 2.134222 11 O 6.002985 4.927110 4.049089 4.656510 5.869639 12 C 4.214408 3.778723 2.485571 1.344726 2.438983 13 H 4.872053 4.661059 3.486123 2.138198 2.697339 14 H 4.920818 4.224377 2.776829 2.145916 3.452314 15 C 3.676426 2.443113 1.345923 2.487119 3.782045 16 H 4.603648 3.454572 2.147046 2.781090 4.228166 17 H 4.047094 2.704558 2.139803 3.487655 4.665806 18 S 4.968005 4.081197 3.205400 3.573914 4.638901 19 O 5.013463 4.380237 3.326452 3.063692 4.010316 6 7 8 9 10 6 C 0.000000 7 H 2.183093 0.000000 8 H 3.442447 2.492298 0.000000 9 H 2.130721 4.305133 5.012381 0.000000 10 H 1.088324 2.457957 4.305899 2.494597 0.000000 11 O 6.425004 6.802524 4.953478 6.516663 7.420752 12 C 3.673241 5.301642 4.657269 2.633206 4.570739 13 H 4.039673 5.931238 5.611733 2.429676 4.759392 14 H 4.602838 6.004998 4.929969 3.714051 5.561564 15 C 4.221817 4.574452 2.639631 4.659075 5.307947 16 H 4.926914 5.562644 3.718229 4.932159 6.009902 17 H 4.882212 4.767638 2.440979 5.615079 5.940584 18 S 5.214251 5.815264 4.357737 5.246466 6.164356 19 O 4.852094 5.963480 4.958489 4.361723 5.730009 11 12 13 14 15 11 O 0.000000 12 C 4.560196 0.000000 13 H 5.364590 1.081203 0.000000 14 H 3.987080 1.080850 1.799347 0.000000 15 C 3.238122 2.942613 4.023621 2.706197 0.000000 16 H 3.032257 2.712673 3.737411 2.100817 1.080576 17 H 3.301130 4.022980 5.103850 3.729369 1.080550 18 S 1.412478 3.592241 4.345345 3.301367 2.848954 19 O 2.602265 2.758524 3.249454 2.630336 3.329665 16 17 18 19 16 H 0.000000 17 H 1.795671 0.000000 18 S 2.848273 3.252859 0.000000 19 O 3.160824 4.073429 1.413417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620720 0.6241678 0.5551693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6822199432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 0.000060 -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) = -0.110716659123E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=2.27D-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 0.000083442 -0.000080393 -0.000204496 2 6 0.000010323 0.000043966 -0.000000905 3 6 -0.000282472 0.000123317 0.000283463 4 6 -0.000468033 0.000088184 0.000339569 5 6 -0.000452379 -0.000064743 0.000222543 6 6 -0.000154229 -0.000123222 -0.000047811 7 1 0.000032985 -0.000005307 -0.000035120 8 1 0.000015254 0.000009702 -0.000005864 9 1 -0.000055075 -0.000013613 0.000030641 10 1 -0.000008168 -0.000019001 -0.000012432 11 8 -0.000027275 -0.000697166 -0.000186147 12 6 -0.000700857 0.000163944 0.000554489 13 1 -0.000075619 0.000005605 0.000062070 14 1 -0.000060448 0.000021720 0.000053308 15 6 -0.000385809 0.000239077 0.000536595 16 1 -0.000042086 0.000028296 0.000048905 17 1 -0.000024753 0.000023527 0.000052013 18 16 0.001419366 0.000084231 -0.001041994 19 8 0.001175832 0.000171877 -0.000648827 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419366 RMS 0.000367273 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 35 Maximum DWI gradient std dev = 0.006373867 at pt 95 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 5.38515 # 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 -2.748150 -1.165033 -0.496389 2 6 0 -1.623621 -1.552280 0.136687 3 6 0 -0.704539 -0.585090 0.760219 4 6 0 -1.053110 0.854398 0.639495 5 6 0 -2.296792 1.190739 -0.072506 6 6 0 -3.094860 0.246277 -0.606881 7 1 0 -3.432958 -1.883866 -0.944891 8 1 0 -1.354522 -2.604484 0.226696 9 1 0 -2.538334 2.251574 -0.149846 10 1 0 -4.013629 0.497011 -1.133642 11 8 0 3.234063 -0.802719 -0.184318 12 6 0 -0.273290 1.835151 1.127241 13 1 0 -0.503772 2.885795 1.018073 14 1 0 0.658955 1.665054 1.647052 15 6 0 0.401938 -1.016542 1.393065 16 1 0 1.082086 -0.371860 1.930949 17 1 0 0.668868 -2.060025 1.479147 18 16 0 2.115349 -0.140169 -0.735303 19 8 0 1.679007 1.203339 -0.763948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347335 0.000000 3 C 2.468146 1.472739 0.000000 4 C 2.870800 2.523964 1.486002 0.000000 5 C 2.435788 2.832150 2.526315 1.472011 0.000000 6 C 1.457468 2.439722 2.876416 2.468199 1.347025 7 H 1.089420 2.133884 3.469652 3.958793 3.391920 8 H 2.130041 1.089794 2.187482 3.496444 3.921877 9 H 3.440541 3.922768 3.498241 2.186562 1.090732 10 H 2.184014 3.394917 3.963297 3.469353 2.134197 11 O 6.001295 4.925646 4.056119 4.669535 5.880199 12 C 4.214524 3.778794 2.485609 1.344580 2.439103 13 H 4.872375 4.661268 3.486236 2.138147 2.697684 14 H 4.920579 4.224050 2.776462 2.145578 3.452289 15 C 3.676295 2.443029 1.345711 2.487056 3.781948 16 H 4.603455 3.454507 2.146650 2.780400 4.227572 17 H 4.047193 2.704720 2.139752 3.487704 4.665858 18 S 4.976048 4.090761 3.222780 3.594212 4.655921 19 O 5.027971 4.394535 3.347067 3.091258 4.035497 6 7 8 9 10 6 C 0.000000 7 H 2.183133 0.000000 8 H 3.442451 2.492349 0.000000 9 H 2.130685 4.305150 5.012435 0.000000 10 H 1.088339 2.457922 4.305884 2.494562 0.000000 11 O 6.429170 6.796803 4.946757 6.530733 7.424254 12 C 3.673276 5.301728 4.657296 2.633399 4.570815 13 H 4.039959 5.931528 5.611883 2.430168 4.759755 14 H 4.602637 6.004728 4.929550 3.714231 5.561441 15 C 4.221622 4.574354 2.639532 4.659009 5.307760 16 H 4.926413 5.562575 3.718353 4.931486 6.009406 17 H 4.882232 4.767806 2.441143 5.615127 5.940612 18 S 5.226099 5.819632 4.363290 5.264975 6.174871 19 O 4.871390 5.974593 4.968218 4.388836 5.748189 11 12 13 14 15 11 O 0.000000 12 C 4.580401 0.000000 13 H 5.387235 1.081154 0.000000 14 H 4.009364 1.080841 1.799377 0.000000 15 C 3.248814 2.942575 4.023576 2.705831 0.000000 16 H 3.048114 2.711805 3.736389 2.099679 1.080525 17 H 3.305777 4.022921 5.103803 3.728874 1.080517 18 S 1.412119 3.616152 4.369277 3.324985 2.869452 19 O 2.603544 2.790564 3.281887 2.658309 3.348355 16 17 18 19 16 H 0.000000 17 H 1.795765 0.000000 18 S 2.868834 3.268324 0.000000 19 O 3.178055 4.086734 1.412879 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522982 0.6207867 0.5530594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3271888370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112475659814E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-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 0.000076113 -0.000075300 -0.000181588 2 6 0.000014356 0.000042683 -0.000002235 3 6 -0.000259997 0.000116674 0.000258012 4 6 -0.000436598 0.000083061 0.000312811 5 6 -0.000421951 -0.000062880 0.000202137 6 6 -0.000147182 -0.000117606 -0.000038058 7 1 0.000030557 -0.000004781 -0.000031090 8 1 0.000014911 0.000009682 -0.000005751 9 1 -0.000051232 -0.000013231 0.000027583 10 1 -0.000008117 -0.000018116 -0.000010574 11 8 -0.000044277 -0.000649100 -0.000175491 12 6 -0.000656994 0.000152155 0.000511303 13 1 -0.000070508 0.000005114 0.000056245 14 1 -0.000057619 0.000020423 0.000050434 15 6 -0.000351412 0.000226678 0.000484602 16 1 -0.000039572 0.000026314 0.000045633 17 1 -0.000021741 0.000022425 0.000046194 18 16 0.001316274 0.000072164 -0.000962758 19 8 0.001114988 0.000163642 -0.000587409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316274 RMS 0.000341241 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006699542 at pt 95 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 5.65444 # 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 -2.746747 -1.166553 -0.499758 2 6 0 -1.623357 -1.551596 0.136581 3 6 0 -0.709232 -0.582850 0.765129 4 6 0 -1.061289 0.856025 0.645373 5 6 0 -2.304632 1.189766 -0.068660 6 6 0 -3.097878 0.243929 -0.607686 7 1 0 -3.427496 -1.886471 -0.952626 8 1 0 -1.351188 -2.603133 0.225251 9 1 0 -2.549810 2.249920 -0.143685 10 1 0 -4.016100 0.492823 -1.136297 11 8 0 3.234013 -0.812390 -0.186476 12 6 0 -0.285735 1.838051 1.136990 13 1 0 -0.519631 2.888182 1.030626 14 1 0 0.646331 1.669446 1.657591 15 6 0 0.395339 -1.012253 1.402276 16 1 0 1.073762 -0.365688 1.939993 17 1 0 0.664303 -2.055118 1.489133 18 16 0 2.124329 -0.139453 -0.742257 19 8 0 1.694878 1.205725 -0.772180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468222 1.472809 0.000000 4 C 2.871048 2.524169 1.486151 0.000000 5 C 2.435888 2.832194 2.526395 1.472117 0.000000 6 C 1.457532 2.439683 2.876424 2.468301 1.346995 7 H 1.089399 2.133877 3.469736 3.959017 3.391969 8 H 2.130021 1.089803 2.187492 3.496615 3.921929 9 H 3.440619 3.922804 3.498323 2.186608 1.090719 10 H 2.184025 3.394862 3.963316 3.469464 2.134175 11 O 5.999422 4.923904 4.062932 4.682435 5.890594 12 C 4.214638 3.778857 2.485638 1.344451 2.439224 13 H 4.872678 4.661454 3.486330 2.138101 2.698013 14 H 4.920368 4.223751 2.776126 2.145275 3.452278 15 C 3.676173 2.442951 1.345518 2.486991 3.781849 16 H 4.603266 3.454435 2.146283 2.779759 4.227016 17 H 4.047284 2.704870 2.139709 3.487743 4.665894 18 S 4.984086 4.100202 3.240043 3.614506 4.672928 19 O 5.042812 4.409008 3.367798 3.119007 4.060946 6 7 8 9 10 6 C 0.000000 7 H 2.183171 0.000000 8 H 3.442452 2.492399 0.000000 9 H 2.130651 4.305165 5.012479 0.000000 10 H 1.088352 2.457891 4.305870 2.494530 0.000000 11 O 6.433200 6.790901 4.939671 6.544630 7.427643 12 C 3.673318 5.301813 4.657315 2.633591 4.570898 13 H 4.040234 5.931801 5.612010 2.430640 4.760105 14 H 4.602464 6.004485 4.929160 3.714414 5.561342 15 C 4.221433 4.574263 2.639440 4.658935 5.307580 16 H 4.925939 5.562494 3.718452 4.930861 6.008935 17 H 4.882241 4.767961 2.441296 5.615156 5.940629 18 S 5.237989 5.824009 4.368639 5.283462 6.185459 19 O 4.891075 5.986063 4.978030 4.416190 5.766809 11 12 13 14 15 11 O 0.000000 12 C 4.600546 0.000000 13 H 5.409751 1.081108 0.000000 14 H 4.031896 1.080833 1.799408 0.000000 15 C 3.259164 2.942528 4.023516 2.705493 0.000000 16 H 3.064000 2.710998 3.735440 2.098623 1.080483 17 H 3.309901 4.022853 5.103738 3.728415 1.080488 18 S 1.411784 3.640123 4.393200 3.349009 2.889673 19 O 2.604759 2.822693 3.314335 2.686685 3.366970 16 17 18 19 16 H 0.000000 17 H 1.795858 0.000000 18 S 2.889522 3.283375 0.000000 19 O 3.195466 4.099844 1.412383 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7427220 0.6174361 0.5509428 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9759813100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000487 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114111018315E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-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 0.000069488 -0.000070553 -0.000161250 2 6 0.000017046 0.000041131 -0.000002428 3 6 -0.000239796 0.000109858 0.000235925 4 6 -0.000407065 0.000077954 0.000288613 5 6 -0.000392846 -0.000060940 0.000183206 6 6 -0.000139512 -0.000112003 -0.000030566 7 1 0.000028308 -0.000004300 -0.000027527 8 1 0.000014418 0.000009600 -0.000005484 9 1 -0.000047561 -0.000012794 0.000024756 10 1 -0.000007891 -0.000017230 -0.000009086 11 8 -0.000060040 -0.000603692 -0.000165862 12 6 -0.000615714 0.000140605 0.000472236 13 1 -0.000065753 0.000004591 0.000051109 14 1 -0.000054853 0.000019105 0.000047531 15 6 -0.000321465 0.000214072 0.000439922 16 1 -0.000037292 0.000024388 0.000042621 17 1 -0.000019241 0.000021321 0.000041295 18 16 0.001223214 0.000063388 -0.000892826 19 8 0.001056554 0.000155502 -0.000532187 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223214 RMS 0.000317562 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 37 Maximum DWI gradient std dev = 0.007079352 at pt 71 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 5.92372 # 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 -2.745371 -1.168088 -0.502977 2 6 0 -1.623032 -1.550893 0.136474 3 6 0 -0.713892 -0.580582 0.769966 4 6 0 -1.069496 0.857638 0.651193 5 6 0 -2.312467 1.188753 -0.064909 6 6 0 -3.100945 0.241529 -0.608410 7 1 0 -3.422091 -1.889102 -0.960068 8 1 0 -1.347737 -2.601739 0.223783 9 1 0 -2.561257 2.248206 -0.137741 10 1 0 -4.018656 0.488555 -1.138810 11 8 0 3.233739 -0.822109 -0.188635 12 6 0 -0.298241 1.840952 1.146674 13 1 0 -0.535505 2.890543 1.042913 14 1 0 0.633485 1.673886 1.668365 15 6 0 0.388847 -1.007913 1.411296 16 1 0 1.065371 -0.359517 1.949128 17 1 0 0.659947 -2.050147 1.498763 18 16 0 2.133276 -0.138748 -0.749218 19 8 0 1.711013 1.208199 -0.780198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.468289 1.472871 0.000000 4 C 2.871276 2.524353 1.486283 0.000000 5 C 2.435981 2.832231 2.526460 1.472215 0.000000 6 C 1.457590 2.439643 2.876423 2.468396 1.346968 7 H 1.089378 2.133871 3.469811 3.959223 3.392015 8 H 2.130004 1.089811 2.187500 3.496768 3.921974 9 H 3.440691 3.922832 3.498389 2.186652 1.090707 10 H 2.184035 3.394807 3.963325 3.469565 2.134156 11 O 5.997354 4.921894 4.069526 4.695177 5.900785 12 C 4.214749 3.778913 2.485659 1.344337 2.439345 13 H 4.872963 4.661620 3.486407 2.138059 2.698325 14 H 4.920183 4.223477 2.775819 2.145004 3.452278 15 C 3.676059 2.442878 1.345343 2.486925 3.781748 16 H 4.603081 3.454359 2.145943 2.779165 4.226497 17 H 4.047367 2.705010 2.139673 3.487773 4.665918 18 S 4.992131 4.109556 3.257224 3.634788 4.689901 19 O 5.057959 4.423655 3.388644 3.146904 4.086613 6 7 8 9 10 6 C 0.000000 7 H 2.183206 0.000000 8 H 3.442449 2.492448 0.000000 9 H 2.130621 4.305180 5.012514 0.000000 10 H 1.088366 2.457864 4.305855 2.494498 0.000000 11 O 6.437061 6.784811 4.932251 6.558307 7.430875 12 C 3.673367 5.301897 4.657325 2.633784 4.570985 13 H 4.040499 5.932059 5.612118 2.431093 4.760442 14 H 4.602316 6.004269 4.928796 3.714598 5.561264 15 C 4.221251 4.574179 2.639355 4.658855 5.307404 16 H 4.925489 5.562407 3.718530 4.930281 6.008487 17 H 4.882240 4.768105 2.441439 5.615170 5.940634 18 S 5.249906 5.828405 4.373845 5.301895 6.196093 19 O 4.911100 5.997866 4.987942 4.443721 5.785811 11 12 13 14 15 11 O 0.000000 12 C 4.620587 0.000000 13 H 5.432098 1.081065 0.000000 14 H 4.054597 1.080827 1.799439 0.000000 15 C 3.269207 2.942473 4.023442 2.705176 0.000000 16 H 3.079909 2.710246 3.734557 2.097637 1.080447 17 H 3.313577 4.022778 5.103658 3.727987 1.080462 18 S 1.411472 3.664137 4.417095 3.373385 2.909691 19 O 2.605914 2.854876 3.346769 2.715399 3.385545 16 17 18 19 16 H 0.000000 17 H 1.795947 0.000000 18 S 2.910366 3.298115 0.000000 19 O 3.213068 4.112811 1.411924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7333233 0.6141171 0.5488230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6286253212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000488 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115633154293E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-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 0.000063616 -0.000066125 -0.000143344 2 6 0.000018512 0.000039333 -0.000001585 3 6 -0.000221731 0.000102887 0.000216910 4 6 -0.000379341 0.000072828 0.000266702 5 6 -0.000365137 -0.000058987 0.000165764 6 6 -0.000131304 -0.000106411 -0.000025009 7 1 0.000026252 -0.000003848 -0.000024392 8 1 0.000013796 0.000009449 -0.000005076 9 1 -0.000044074 -0.000012329 0.000022169 10 1 -0.000007510 -0.000016342 -0.000007922 11 8 -0.000074661 -0.000560697 -0.000157318 12 6 -0.000576488 0.000129358 0.000436323 13 1 -0.000061267 0.000004064 0.000046492 14 1 -0.000052113 0.000017784 0.000044591 15 6 -0.000295490 0.000201327 0.000401661 16 1 -0.000035233 0.000022518 0.000039883 17 1 -0.000017190 0.000020208 0.000037191 18 16 0.001139050 0.000057423 -0.000831069 19 8 0.001000313 0.000147559 -0.000481970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139050 RMS 0.000295933 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 = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007533661 at pt 95 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 6.19301 # 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 -2.744018 -1.169637 -0.506054 2 6 0 -1.622661 -1.550178 0.136388 3 6 0 -0.718530 -0.578299 0.774753 4 6 0 -1.077719 0.859229 0.656957 5 6 0 -2.320277 1.187700 -0.061261 6 6 0 -3.104040 0.239083 -0.609078 7 1 0 -3.416743 -1.891755 -0.967235 8 1 0 -1.344206 -2.600313 0.222335 9 1 0 -2.572646 2.246435 -0.132019 10 1 0 -4.021262 0.484222 -1.141223 11 8 0 3.233228 -0.831863 -0.190800 12 6 0 -0.310784 1.843839 1.156282 13 1 0 -0.551363 2.892869 1.054937 14 1 0 0.620461 1.678348 1.679320 15 6 0 0.382433 -1.003544 1.420174 16 1 0 1.056905 -0.353366 1.958372 17 1 0 0.655752 -2.045135 1.508113 18 16 0 2.142200 -0.138035 -0.756208 19 8 0 1.727386 1.210761 -0.787995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.468349 1.472927 0.000000 4 C 2.871488 2.524519 1.486398 0.000000 5 C 2.436069 2.832262 2.526513 1.472305 0.000000 6 C 1.457643 2.439601 2.876414 2.468481 1.346945 7 H 1.089359 2.133867 3.469877 3.959412 3.392060 8 H 2.129989 1.089820 2.187505 3.496904 3.922012 9 H 3.440758 3.922853 3.498443 2.186694 1.090695 10 H 2.184042 3.394754 3.963326 3.469658 2.134139 11 O 5.995077 4.919623 4.075902 4.707733 5.910739 12 C 4.214857 3.778962 2.485673 1.344236 2.439465 13 H 4.873231 4.661768 3.486467 2.138021 2.698621 14 H 4.920020 4.223224 2.775535 2.144761 3.452289 15 C 3.675953 2.442810 1.345184 2.486858 3.781645 16 H 4.602902 3.454281 2.145627 2.778612 4.226010 17 H 4.047443 2.705139 2.139644 3.487795 4.665930 18 S 5.000190 4.118866 3.274363 3.655058 4.706828 19 O 5.073385 4.438478 3.409607 3.174913 4.112451 6 7 8 9 10 6 C 0.000000 7 H 2.183239 0.000000 8 H 3.442445 2.492497 0.000000 9 H 2.130593 4.305194 5.012543 0.000000 10 H 1.088379 2.457840 4.305841 2.494469 0.000000 11 O 6.440718 6.778521 4.924530 6.571723 7.433909 12 C 3.673420 5.301978 4.657328 2.633974 4.571076 13 H 4.040753 5.932302 5.612208 2.431528 4.760767 14 H 4.602190 6.004075 4.928455 3.714782 5.561204 15 C 4.221075 4.574099 2.639275 4.658771 5.307233 16 H 4.925064 5.562315 3.718592 4.929740 6.008063 17 H 4.882231 4.768237 2.441573 5.615172 5.940630 18 S 5.261834 5.832831 4.378971 5.320252 6.206746 19 O 4.931414 6.009975 4.997972 4.471375 5.805134 11 12 13 14 15 11 O 0.000000 12 C 4.640477 0.000000 13 H 5.454229 1.081024 0.000000 14 H 4.077384 1.080821 1.799468 0.000000 15 C 3.278985 2.942410 4.023357 2.704877 0.000000 16 H 3.095849 2.709545 3.733733 2.096716 1.080417 17 H 3.316883 4.022697 5.103566 3.727585 1.080439 18 S 1.411179 3.688166 4.440935 3.398049 2.929594 19 O 2.607013 2.887063 3.379139 2.744370 3.404123 16 17 18 19 16 H 0.000000 17 H 1.796034 0.000000 18 S 2.931412 3.312659 0.000000 19 O 3.230878 4.125696 1.411500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240811 0.6108304 0.5467027 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2851146628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000488 0.000130 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117051096559E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-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 0.000058458 -0.000062006 -0.000127620 2 6 0.000018927 0.000037319 0.000000093 3 6 -0.000205632 0.000095775 0.000200668 4 6 -0.000353301 0.000067656 0.000246724 5 6 -0.000338862 -0.000057078 0.000149786 6 6 -0.000122690 -0.000100830 -0.000021064 7 1 0.000024395 -0.000003415 -0.000021647 8 1 0.000013067 0.000009230 -0.000004553 9 1 -0.000040777 -0.000011849 0.000019821 10 1 -0.000007004 -0.000015455 -0.000007023 11 8 -0.000088271 -0.000519899 -0.000149916 12 6 -0.000538924 0.000118500 0.000402827 13 1 -0.000057001 0.000003560 0.000042279 14 1 -0.000049370 0.000016475 0.000041609 15 6 -0.000273078 0.000188503 0.000369051 16 1 -0.000033376 0.000020703 0.000037407 17 1 -0.000015536 0.000019085 0.000033778 18 16 0.001062872 0.000053767 -0.000776416 19 8 0.000946104 0.000139960 -0.000435803 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062872 RMS 0.000276101 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008065644 at pt 95 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 6.46230 # 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 -2.742685 -1.171200 -0.509000 2 6 0 -1.622265 -1.549460 0.136345 3 6 0 -0.723157 -0.576017 0.779518 4 6 0 -1.085947 0.860788 0.662669 5 6 0 -2.328046 1.186608 -0.057717 6 6 0 -3.107141 0.236597 -0.609710 7 1 0 -3.411446 -1.894423 -0.974154 8 1 0 -1.340631 -2.598865 0.220946 9 1 0 -2.583953 2.244609 -0.126520 10 1 0 -4.023882 0.479834 -1.143579 11 8 0 3.232468 -0.841641 -0.192976 12 6 0 -0.323333 1.846697 1.165794 13 1 0 -0.567168 2.895149 1.066681 14 1 0 0.607310 1.682808 1.690396 15 6 0 0.376064 -0.999169 1.428965 16 1 0 1.048348 -0.347258 1.967752 17 1 0 0.651663 -2.040108 1.517266 18 16 0 2.151109 -0.137296 -0.763250 19 8 0 1.743972 1.213413 -0.795556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468403 1.472976 0.000000 4 C 2.871683 2.524668 1.486499 0.000000 5 C 2.436152 2.832288 2.526554 1.472388 0.000000 6 C 1.457690 2.439560 2.876399 2.468560 1.346925 7 H 1.089340 2.133864 3.469936 3.959586 3.392103 8 H 2.129977 1.089828 2.187508 3.497025 3.922046 9 H 3.440819 3.922869 3.498485 2.186733 1.090683 10 H 2.184048 3.394702 3.963320 3.469743 2.134124 11 O 5.992573 4.917102 4.082067 4.720074 5.920423 12 C 4.214962 3.779004 2.485681 1.344147 2.439585 13 H 4.873483 4.661899 3.486515 2.137985 2.698903 14 H 4.919875 4.222989 2.775272 2.144542 3.452308 15 C 3.675854 2.442745 1.345038 2.486791 3.781542 16 H 4.602729 3.454202 2.145334 2.778098 4.225554 17 H 4.047512 2.705259 2.139618 3.487811 4.665934 18 S 5.008275 4.128175 3.291507 3.675316 4.723699 19 O 5.089065 4.453477 3.430692 3.202999 4.138413 6 7 8 9 10 6 C 0.000000 7 H 2.183269 0.000000 8 H 3.442439 2.492544 0.000000 9 H 2.130566 4.305208 5.012566 0.000000 10 H 1.088391 2.457819 4.305827 2.494441 0.000000 11 O 6.444137 6.772015 4.916544 6.584840 7.436704 12 C 3.673476 5.302056 4.657322 2.634163 4.571169 13 H 4.040996 5.932531 5.612281 2.431944 4.761079 14 H 4.602082 6.003900 4.928132 3.714965 5.561160 15 C 4.220904 4.574024 2.639200 4.658684 5.307067 16 H 4.924661 5.562220 3.718640 4.929235 6.007660 17 H 4.882215 4.768360 2.441698 5.615162 5.940617 18 S 5.273761 5.837293 4.384086 5.338512 6.217396 19 O 4.951970 6.022365 5.008145 4.499101 5.824723 11 12 13 14 15 11 O 0.000000 12 C 4.660165 0.000000 13 H 5.476091 1.080986 0.000000 14 H 4.100169 1.080816 1.799497 0.000000 15 C 3.288549 2.942341 4.023264 2.704594 0.000000 16 H 3.111839 2.708889 3.732964 2.095855 1.080391 17 H 3.319911 4.022611 5.103463 3.727204 1.080419 18 S 1.410905 3.712183 4.464683 3.422933 2.949478 19 O 2.608059 2.919194 3.411382 2.773497 3.422746 16 17 18 19 16 H 0.000000 17 H 1.796118 0.000000 18 S 2.952717 3.327129 0.000000 19 O 3.248916 4.138561 1.411106 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149743 0.6075761 0.5445848 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9454153087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000488 0.000128 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118372761039E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-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 0.000053939 -0.000058183 -0.000113832 2 6 0.000018475 0.000035116 0.000002392 3 6 -0.000191300 0.000088534 0.000186842 4 6 -0.000328822 0.000062446 0.000228383 5 6 -0.000314005 -0.000055241 0.000135166 6 6 -0.000113850 -0.000095295 -0.000018367 7 1 0.000022723 -0.000002996 -0.000019240 8 1 0.000012262 0.000008946 -0.000003948 9 1 -0.000037671 -0.000011369 0.000017699 10 1 -0.000006408 -0.000014572 -0.000006332 11 8 -0.000100942 -0.000481147 -0.000143671 12 6 -0.000502760 0.000108104 0.000371212 13 1 -0.000052912 0.000003093 0.000038377 14 1 -0.000046612 0.000015194 0.000038606 15 6 -0.000253887 0.000175668 0.000341404 16 1 -0.000031724 0.000018943 0.000035210 17 1 -0.000014231 0.000017946 0.000030966 18 16 0.000993845 0.000052011 -0.000727914 19 8 0.000893880 0.000132799 -0.000392953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993845 RMS 0.000257860 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008689203 at pt 95 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 6.73159 # 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 -2.741369 -1.172776 -0.511827 2 6 0 -1.621859 -1.548747 0.136366 3 6 0 -0.727787 -0.573750 0.784289 4 6 0 -1.094168 0.862307 0.668329 5 6 0 -2.335759 1.185476 -0.054279 6 6 0 -3.110229 0.234075 -0.610327 7 1 0 -3.406193 -1.897100 -0.980849 8 1 0 -1.337046 -2.597407 0.219653 9 1 0 -2.595156 2.242733 -0.121243 10 1 0 -4.026486 0.475404 -1.145913 11 8 0 3.231446 -0.851431 -0.195175 12 6 0 -0.335854 1.849513 1.175186 13 1 0 -0.582875 2.897373 1.078120 14 1 0 0.594087 1.687244 1.701522 15 6 0 0.369704 -0.994814 1.437729 16 1 0 1.039678 -0.341214 1.977304 17 1 0 0.647623 -2.035093 1.526311 18 16 0 2.160014 -0.136511 -0.770369 19 8 0 1.760750 1.216160 -0.802862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.468452 1.473020 0.000000 4 C 2.871864 2.524802 1.486587 0.000000 5 C 2.436231 2.832309 2.526587 1.472464 0.000000 6 C 1.457734 2.439518 2.876380 2.468631 1.346907 7 H 1.089321 2.133862 3.469989 3.959745 3.392144 8 H 2.129968 1.089837 2.187510 3.497131 3.922075 9 H 3.440876 3.922880 3.498518 2.186770 1.090671 10 H 2.184053 3.394652 3.963309 3.469822 2.134110 11 O 5.989828 4.914340 4.088029 4.732174 5.929807 12 C 4.215061 3.779038 2.485682 1.344068 2.439702 13 H 4.873719 4.662014 3.486550 2.137953 2.699170 14 H 4.919745 4.222768 2.775025 2.144344 3.452333 15 C 3.675760 2.442685 1.344904 2.486724 3.781439 16 H 4.602562 3.454123 2.145062 2.777620 4.225125 17 H 4.047575 2.705370 2.139597 3.487821 4.665929 18 S 5.016398 4.137529 3.308706 3.695563 4.740507 19 O 5.104976 4.468658 3.451903 3.231124 4.164456 6 7 8 9 10 6 C 0.000000 7 H 2.183297 0.000000 8 H 3.442432 2.492591 0.000000 9 H 2.130542 4.305220 5.012585 0.000000 10 H 1.088402 2.457801 4.305814 2.494415 0.000000 11 O 6.447287 6.765276 4.908322 6.597621 7.439218 12 C 3.673534 5.302130 4.657309 2.634349 4.571263 13 H 4.041229 5.932744 5.612339 2.432345 4.761378 14 H 4.601989 6.003739 4.927824 3.715146 5.561128 15 C 4.220738 4.573952 2.639130 4.658594 5.306904 16 H 4.924278 5.562124 3.718677 4.928762 6.007276 17 H 4.882192 4.768472 2.441815 5.615144 5.940595 18 S 5.285679 5.841801 4.389258 5.356660 6.228022 19 O 4.972725 6.035011 5.018482 4.526850 5.844528 11 12 13 14 15 11 O 0.000000 12 C 4.679596 0.000000 13 H 5.497623 1.080949 0.000000 14 H 4.122863 1.080811 1.799523 0.000000 15 C 3.297955 2.942268 4.023164 2.704325 0.000000 16 H 3.127912 2.708278 3.732246 2.095054 1.080370 17 H 3.322756 4.022522 5.103354 3.726843 1.080401 18 S 1.410647 3.736152 4.488297 3.447964 2.969443 19 O 2.609054 2.951196 3.443421 2.802670 3.441462 16 17 18 19 16 H 0.000000 17 H 1.796198 0.000000 18 S 2.974351 3.341658 0.000000 19 O 3.267213 4.151474 1.410739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059822 0.6043544 0.5424713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6094702458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119605217463E-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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-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 0.000049968 -0.000054653 -0.000101742 2 6 0.000017340 0.000032751 0.000005124 3 6 -0.000178534 0.000081210 0.000175091 4 6 -0.000305808 0.000057193 0.000211420 5 6 -0.000290555 -0.000053496 0.000121819 6 6 -0.000104968 -0.000089848 -0.000016617 7 1 0.000021220 -0.000002590 -0.000017125 8 1 0.000011407 0.000008606 -0.000003290 9 1 -0.000034747 -0.000010895 0.000015787 10 1 -0.000005755 -0.000013700 -0.000005801 11 8 -0.000112769 -0.000444342 -0.000138587 12 6 -0.000467821 0.000098239 0.000341096 13 1 -0.000048985 0.000002677 0.000034734 14 1 -0.000043832 0.000013959 0.000035600 15 6 -0.000237631 0.000162888 0.000318137 16 1 -0.000030262 0.000017242 0.000033272 17 1 -0.000013235 0.000016791 0.000028677 18 16 0.000931315 0.000051829 -0.000684690 19 8 0.000843651 0.000126137 -0.000352904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931315 RMS 0.000241057 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009412127 at pt 95 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 7.00088 # 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 -2.740066 -1.174365 -0.514544 2 6 0 -1.621462 -1.548050 0.136470 3 6 0 -0.732435 -0.571514 0.789092 4 6 0 -1.102369 0.863776 0.673937 5 6 0 -2.343400 1.184303 -0.050948 6 6 0 -3.113286 0.231521 -0.610947 7 1 0 -3.400979 -1.899783 -0.987347 8 1 0 -1.333483 -2.595954 0.218491 9 1 0 -2.606236 2.240806 -0.116184 10 1 0 -4.029048 0.470942 -1.148256 11 8 0 3.230146 -0.861224 -0.197409 12 6 0 -0.348312 1.852276 1.184422 13 1 0 -0.598437 2.899534 1.089216 14 1 0 0.580849 1.691636 1.712625 15 6 0 0.363310 -0.990503 1.446529 16 1 0 1.030866 -0.335260 1.987073 17 1 0 0.643569 -2.030117 1.535339 18 16 0 2.168928 -0.135658 -0.777587 19 8 0 1.777696 1.219006 -0.809887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468496 1.473059 0.000000 4 C 2.872031 2.524923 1.486664 0.000000 5 C 2.436304 2.832326 2.526612 1.472533 0.000000 6 C 1.457773 2.439476 2.876356 2.468696 1.346891 7 H 1.089303 2.133861 3.470037 3.959891 3.392182 8 H 2.129960 1.089845 2.187510 3.497224 3.922100 9 H 3.440929 3.922887 3.498542 2.186805 1.090659 10 H 2.184057 3.394602 3.963292 3.469893 2.134099 11 O 5.986824 4.911345 4.093797 4.744002 5.938859 12 C 4.215155 3.779065 2.485679 1.343997 2.439817 13 H 4.873938 4.662114 3.486575 2.137923 2.699424 14 H 4.919626 4.222559 2.774794 2.144165 3.452362 15 C 3.675671 2.442628 1.344780 2.486657 3.781335 16 H 4.602402 3.454045 2.144809 2.777175 4.224721 17 H 4.047631 2.705473 2.139578 3.487826 4.665917 18 S 5.024572 4.146975 3.326012 3.715800 4.757247 19 O 5.121096 4.484023 3.473248 3.259247 4.190540 6 7 8 9 10 6 C 0.000000 7 H 2.183324 0.000000 8 H 3.442423 2.492636 0.000000 9 H 2.130520 4.305231 5.012599 0.000000 10 H 1.088413 2.457784 4.305801 2.494390 0.000000 11 O 6.450135 6.758286 4.899895 6.610034 7.441416 12 C 3.673592 5.302198 4.657288 2.634531 4.571355 13 H 4.041449 5.932942 5.612383 2.432729 4.761663 14 H 4.601907 6.003590 4.927528 3.715324 5.561104 15 C 4.220577 4.573884 2.639064 4.658501 5.306745 16 H 4.923915 5.562028 3.718705 4.928317 6.006911 17 H 4.882162 4.768574 2.441925 5.615117 5.940566 18 S 5.297582 5.846366 4.394554 5.374683 6.238610 19 O 4.993637 6.047893 5.029007 4.554575 5.864500 11 12 13 14 15 11 O 0.000000 12 C 4.698713 0.000000 13 H 5.518764 1.080914 0.000000 14 H 4.145372 1.080806 1.799547 0.000000 15 C 3.307264 2.942193 4.023061 2.704071 0.000000 16 H 3.144111 2.707710 3.731577 2.094313 1.080352 17 H 3.325524 4.022430 5.103240 3.726501 1.080384 18 S 1.410403 3.760034 4.511724 3.473061 2.989599 19 O 2.610000 2.982986 3.475165 2.831764 3.460322 16 17 18 19 16 H 0.000000 17 H 1.796274 0.000000 18 S 2.996393 3.356385 0.000000 19 O 3.285800 4.164509 1.410398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970854 0.6011655 0.5403643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2772123710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000487 0.000121 0.000392 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120754928419E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-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 0.000046453 -0.000051408 -0.000091108 2 6 0.000015685 0.000030262 0.000008103 3 6 -0.000167152 0.000073828 0.000165124 4 6 -0.000284165 0.000051920 0.000195594 5 6 -0.000268487 -0.000051852 0.000109639 6 6 -0.000096226 -0.000084545 -0.000015524 7 1 0.000019870 -0.000002197 -0.000015265 8 1 0.000010531 0.000008217 -0.000002614 9 1 -0.000032006 -0.000010431 0.000014066 10 1 -0.000005075 -0.000012847 -0.000005385 11 8 -0.000123837 -0.000409402 -0.000134649 12 6 -0.000434032 0.000088964 0.000312272 13 1 -0.000045199 0.000002324 0.000031298 14 1 -0.000041040 0.000012780 0.000032623 15 6 -0.000224038 0.000150246 0.000298701 16 1 -0.000028994 0.000015599 0.000031587 17 1 -0.000012514 0.000015621 0.000026848 18 16 0.000874718 0.000052897 -0.000645981 19 8 0.000795508 0.000120021 -0.000315327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874718 RMS 0.000225576 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 = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010246565 at pt 95 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 7.27016 # 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 -2.738774 -1.175969 -0.517161 2 6 0 -1.621088 -1.547378 0.136673 3 6 0 -0.737116 -0.569327 0.793954 4 6 0 -1.110536 0.865186 0.679488 5 6 0 -2.350956 1.183087 -0.047725 6 6 0 -3.116298 0.228940 -0.611581 7 1 0 -3.395797 -1.902467 -0.993671 8 1 0 -1.329973 -2.594518 0.217485 9 1 0 -2.617173 2.238830 -0.111338 10 1 0 -4.031544 0.466460 -1.150632 11 8 0 3.228557 -0.871010 -0.199692 12 6 0 -0.360663 1.854973 1.193463 13 1 0 -0.613795 2.901624 1.099921 14 1 0 0.567657 1.695965 1.723625 15 6 0 0.356841 -0.986262 1.455428 16 1 0 1.021876 -0.329424 1.997111 17 1 0 0.639433 -2.025211 1.544445 18 16 0 2.177861 -0.134718 -0.784927 19 8 0 1.794790 1.221961 -0.816602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468536 1.473095 0.000000 4 C 2.872184 2.525030 1.486732 0.000000 5 C 2.436374 2.832340 2.526630 1.472598 0.000000 6 C 1.457810 2.439435 2.876329 2.468755 1.346877 7 H 1.089285 2.133860 3.470080 3.960023 3.392219 8 H 2.129953 1.089853 2.187509 3.497306 3.922122 9 H 3.440978 3.922890 3.498559 2.186838 1.090647 10 H 2.184059 3.394554 3.963272 3.469958 2.134088 11 O 5.983546 4.908123 4.099379 4.755529 5.947552 12 C 4.215241 3.779084 2.485670 1.343934 2.439928 13 H 4.874141 4.662199 3.486592 2.137895 2.699664 14 H 4.919513 4.222357 2.774575 2.144002 3.452394 15 C 3.675585 2.442574 1.344665 2.486592 3.781232 16 H 4.602249 3.453969 2.144573 2.776761 4.224340 17 H 4.047680 2.705568 2.139561 3.487827 4.665899 18 S 5.032812 4.156557 3.343477 3.736023 4.773915 19 O 5.137406 4.499577 3.494732 3.287323 4.216621 6 7 8 9 10 6 C 0.000000 7 H 2.183348 0.000000 8 H 3.442414 2.492681 0.000000 9 H 2.130499 4.305242 5.012609 0.000000 10 H 1.088424 2.457768 4.305788 2.494368 0.000000 11 O 6.452652 6.751027 4.891289 6.622044 7.443264 12 C 3.673649 5.302260 4.657260 2.634709 4.571446 13 H 4.041658 5.933123 5.612412 2.433098 4.761934 14 H 4.601834 6.003447 4.927241 3.715499 5.561086 15 C 4.220419 4.573818 2.639002 4.658405 5.306588 16 H 4.923569 5.561931 3.718725 4.927897 6.006561 17 H 4.882127 4.768667 2.442027 5.615082 5.940529 18 S 5.309465 5.850998 4.400040 5.392569 6.249149 19 O 5.014669 6.060990 5.039741 4.582231 5.884601 11 12 13 14 15 11 O 0.000000 12 C 4.717453 0.000000 13 H 5.539443 1.080881 0.000000 14 H 4.167602 1.080801 1.799569 0.000000 15 C 3.316543 2.942118 4.022956 2.703834 0.000000 16 H 3.160491 2.707186 3.730957 2.093636 1.080337 17 H 3.328326 4.022339 5.103125 3.726180 1.080369 18 S 1.410173 3.783781 4.534905 3.498141 3.010055 19 O 2.610899 3.014472 3.506509 2.860645 3.479378 16 17 18 19 16 H 0.000000 17 H 1.796348 0.000000 18 S 3.018932 3.371454 0.000000 19 O 3.304720 4.177741 1.410080 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882660 0.5980093 0.5382657 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9485757294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 0.000055 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121827948627E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.45D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-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 0.000043312 -0.000048446 -0.000081737 2 6 0.000013662 0.000027674 0.000011177 3 6 -0.000156974 0.000066434 0.000156689 4 6 -0.000263842 0.000046659 0.000180765 5 6 -0.000247790 -0.000050305 0.000098546 6 6 -0.000087771 -0.000079442 -0.000014883 7 1 0.000018656 -0.000001819 -0.000013624 8 1 0.000009650 0.000007791 -0.000001943 9 1 -0.000029439 -0.000009977 0.000012519 10 1 -0.000004399 -0.000012020 -0.000005046 11 8 -0.000134218 -0.000376282 -0.000131826 12 6 -0.000401376 0.000080319 0.000284600 13 1 -0.000041559 0.000002038 0.000028050 14 1 -0.000038249 0.000011668 0.000029707 15 6 -0.000212871 0.000137829 0.000282610 16 1 -0.000027915 0.000014016 0.000030138 17 1 -0.000012034 0.000014439 0.000025412 18 16 0.000823575 0.000054960 -0.000611112 19 8 0.000749584 0.000114466 -0.000280041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823575 RMS 0.000211332 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011202330 at pt 95 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 7.53945 # 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 -2.737491 -1.177589 -0.519686 2 6 0 -1.620753 -1.546743 0.136990 3 6 0 -0.741844 -0.567204 0.798901 4 6 0 -1.118653 0.866526 0.684975 5 6 0 -2.358413 1.181827 -0.044612 6 6 0 -3.119251 0.226333 -0.612241 7 1 0 -3.390645 -1.905149 -0.999841 8 1 0 -1.326544 -2.593113 0.216660 9 1 0 -2.627948 2.236805 -0.106705 10 1 0 -4.033957 0.461966 -1.153054 11 8 0 3.226662 -0.880781 -0.202041 12 6 0 -0.372862 1.857594 1.202263 13 1 0 -0.628889 2.903636 1.110177 14 1 0 0.554575 1.700214 1.734441 15 6 0 0.350250 -0.982121 1.464494 16 1 0 1.012670 -0.323734 2.007476 17 1 0 0.635146 -2.020408 1.553723 18 16 0 2.186826 -0.133666 -0.792409 19 8 0 1.812012 1.225034 -0.822978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347072 0.000000 3 C 2.468573 1.473127 0.000000 4 C 2.872325 2.525125 1.486791 0.000000 5 C 2.436440 2.832351 2.526642 1.472657 0.000000 6 C 1.457843 2.439394 2.876298 2.468808 1.346865 7 H 1.089267 2.133860 3.470118 3.960143 3.392254 8 H 2.129949 1.089860 2.187506 3.497376 3.922140 9 H 3.441023 3.922890 3.498568 2.186869 1.090635 10 H 2.184060 3.394507 3.963247 3.470017 2.134079 11 O 5.979977 4.904680 4.104784 4.766722 5.955854 12 C 4.215320 3.779094 2.485658 1.343878 2.440035 13 H 4.874326 4.662270 3.486600 2.137869 2.699892 14 H 4.919405 4.222160 2.774369 2.143853 3.452427 15 C 3.675504 2.442523 1.344559 2.486527 3.781128 16 H 4.602100 3.453894 2.144353 2.776376 4.223977 17 H 4.047722 2.705655 2.139546 3.487824 4.665874 18 S 5.041136 4.166321 3.361150 3.756226 4.790503 19 O 5.153888 4.515325 3.516360 3.315305 4.242660 6 7 8 9 10 6 C 0.000000 7 H 2.183370 0.000000 8 H 3.442405 2.492725 0.000000 9 H 2.130480 4.305251 5.012616 0.000000 10 H 1.088433 2.457754 4.305775 2.494346 0.000000 11 O 6.454811 6.743484 4.882528 6.633618 7.444728 12 C 3.673703 5.302312 4.657222 2.634883 4.571533 13 H 4.041853 5.933286 5.612427 2.433455 4.762190 14 H 4.601765 6.003308 4.926959 3.715669 5.561071 15 C 4.220264 4.573754 2.638944 4.658306 5.306431 16 H 4.923238 5.561836 3.718740 4.927497 6.006223 17 H 4.882084 4.768749 2.442122 5.615039 5.940483 18 S 5.321327 5.855712 4.405777 5.410303 6.259631 19 O 5.035789 6.074287 5.050705 4.609769 5.904792 11 12 13 14 15 11 O 0.000000 12 C 4.735752 0.000000 13 H 5.559586 1.080848 0.000000 14 H 4.189457 1.080797 1.799587 0.000000 15 C 3.325861 2.942047 4.022854 2.703616 0.000000 16 H 3.177110 2.706707 3.730386 2.093028 1.080325 17 H 3.331278 4.022251 5.103011 3.725880 1.080355 18 S 1.409955 3.807340 4.557772 3.523114 3.030923 19 O 2.611753 3.045556 3.537342 2.889176 3.498686 16 17 18 19 16 H 0.000000 17 H 1.796418 0.000000 18 S 3.042059 3.387010 0.000000 19 O 3.324019 4.191254 1.409782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6795080 0.5948864 0.5361771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6235099686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000484 0.000110 0.000391 Rot= 1.000000 -0.000011 0.000055 -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) = -0.122830073711E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-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 0.000040483 -0.000045775 -0.000073446 2 6 0.000011385 0.000025025 0.000014221 3 6 -0.000147843 0.000059075 0.000149573 4 6 -0.000244781 0.000041442 0.000166805 5 6 -0.000228441 -0.000048857 0.000088448 6 6 -0.000079732 -0.000074579 -0.000014511 7 1 0.000017562 -0.000001460 -0.000012173 8 1 0.000008787 0.000007338 -0.000001300 9 1 -0.000027049 -0.000009535 0.000011137 10 1 -0.000003749 -0.000011227 -0.000004754 11 8 -0.000143978 -0.000344947 -0.000130068 12 6 -0.000369901 0.000072330 0.000258068 13 1 -0.000038064 0.000001822 0.000024973 14 1 -0.000035485 0.000010628 0.000026888 15 6 -0.000203904 0.000125727 0.000269398 16 1 -0.000027016 0.000012497 0.000028894 17 1 -0.000011765 0.000013254 0.000024321 18 16 0.000777444 0.000057783 -0.000579485 19 8 0.000706048 0.000109458 -0.000246988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777444 RMS 0.000198264 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 = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012291835 at pt 143 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 7.80873 # 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 -2.736219 -1.179227 -0.522124 2 6 0 -1.620472 -1.546155 0.137433 3 6 0 -0.746632 -0.565164 0.803955 4 6 0 -1.126702 0.867786 0.690388 5 6 0 -2.365756 1.180521 -0.041610 6 6 0 -3.122136 0.223705 -0.612933 7 1 0 -3.385521 -1.907825 -1.005876 8 1 0 -1.323221 -2.591753 0.216032 9 1 0 -2.638540 2.234733 -0.102279 10 1 0 -4.036273 0.457469 -1.155532 11 8 0 3.224449 -0.890525 -0.204474 12 6 0 -0.384861 1.860129 1.210773 13 1 0 -0.643651 2.905565 1.119922 14 1 0 0.541670 1.704367 1.744991 15 6 0 0.343492 -0.978106 1.473789 16 1 0 1.003206 -0.318222 2.018226 17 1 0 0.630636 -2.015739 1.563267 18 16 0 2.195832 -0.132482 -0.800047 19 8 0 1.829340 1.228233 -0.828983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468606 1.473156 0.000000 4 C 2.872454 2.525209 1.486841 0.000000 5 C 2.436503 2.832360 2.526649 1.472711 0.000000 6 C 1.457873 2.439354 2.876265 2.468854 1.346855 7 H 1.089249 2.133860 3.470152 3.960251 3.392286 8 H 2.129946 1.089868 2.187503 3.497434 3.922156 9 H 3.441066 3.922887 3.498571 2.186898 1.090622 10 H 2.184060 3.394460 3.963219 3.470070 2.134070 11 O 5.976104 4.901021 4.110021 4.777546 5.963736 12 C 4.215388 3.779095 2.485644 1.343827 2.440138 13 H 4.874493 4.662325 3.486603 2.137845 2.700107 14 H 4.919297 4.221966 2.774175 2.143716 3.452460 15 C 3.675424 2.442475 1.344460 2.486465 3.781022 16 H 4.601957 3.453822 2.144148 2.776018 4.223630 17 H 4.047756 2.705735 2.139531 3.487818 4.665841 18 S 5.049559 4.176304 3.379073 3.776396 4.807004 19 O 5.170528 4.531269 3.538134 3.343141 4.268614 6 7 8 9 10 6 C 0.000000 7 H 2.183390 0.000000 8 H 3.442394 2.492769 0.000000 9 H 2.130462 4.305259 5.012620 0.000000 10 H 1.088442 2.457741 4.305763 2.494327 0.000000 11 O 6.456585 6.735640 4.873634 6.644722 7.445783 12 C 3.673753 5.302355 4.657175 2.635053 4.571615 13 H 4.042035 5.933430 5.612428 2.433799 4.762431 14 H 4.601700 6.003168 4.926681 3.715836 5.561057 15 C 4.220111 4.573692 2.638891 4.658202 5.306275 16 H 4.922918 5.561740 3.718751 4.927113 6.005896 17 H 4.882034 4.768822 2.442211 5.614987 5.940427 18 S 5.333166 5.860521 4.411821 5.427868 6.270051 19 O 5.056963 6.087769 5.061917 4.637143 5.925043 11 12 13 14 15 11 O 0.000000 12 C 4.753540 0.000000 13 H 5.579115 1.080816 0.000000 14 H 4.210841 1.080792 1.799604 0.000000 15 C 3.335288 2.941981 4.022758 2.703422 0.000000 16 H 3.194033 2.706274 3.729865 2.092496 1.080315 17 H 3.334498 4.022168 5.102901 3.725605 1.080342 18 S 1.409748 3.830650 4.580249 3.547885 3.052306 19 O 2.612562 3.076132 3.567543 2.917215 3.518301 16 17 18 19 16 H 0.000000 17 H 1.796485 0.000000 18 S 3.065864 3.403197 0.000000 19 O 3.343744 4.205129 1.409504 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707985 0.5917975 0.5341005 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3019953993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000482 0.000104 0.000391 Rot= 1.000000 -0.000007 0.000056 -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) = -0.123766933478E-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-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 0.000037903 -0.000043376 -0.000066088 2 6 0.000008984 0.000022354 0.000017153 3 6 -0.000139621 0.000051803 0.000143585 4 6 -0.000226963 0.000036305 0.000153665 5 6 -0.000210428 -0.000047499 0.000079295 6 6 -0.000072200 -0.000070013 -0.000014287 7 1 0.000016576 -0.000001123 -0.000010892 8 1 0.000007953 0.000006867 -0.000000693 9 1 -0.000024826 -0.000009103 0.000009896 10 1 -0.000003138 -0.000010475 -0.000004500 11 8 -0.000153158 -0.000315380 -0.000129305 12 6 -0.000339685 0.000065011 0.000232710 13 1 -0.000034724 0.000001671 0.000022065 14 1 -0.000032761 0.000009667 0.000024181 15 6 -0.000196897 0.000114045 0.000258625 16 1 -0.000026295 0.000011043 0.000027835 17 1 -0.000011673 0.000012076 0.000023505 18 16 0.000735895 0.000061174 -0.000550569 19 8 0.000665060 0.000104953 -0.000216181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735895 RMS 0.000186321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013517277 at pt 143 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 8.07801 # 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 -2.734959 -1.180883 -0.524481 2 6 0 -1.620258 -1.545625 0.138011 3 6 0 -0.751495 -0.563224 0.809134 4 6 0 -1.134664 0.868958 0.695713 5 6 0 -2.372970 1.179166 -0.038721 6 6 0 -3.124943 0.221057 -0.613660 7 1 0 -3.380425 -1.910491 -1.011791 8 1 0 -1.320027 -2.590454 0.215615 9 1 0 -2.648930 2.232615 -0.098061 10 1 0 -4.038483 0.452979 -1.158069 11 8 0 3.221904 -0.900233 -0.207009 12 6 0 -0.396609 1.862566 1.218941 13 1 0 -0.658012 2.907407 1.129091 14 1 0 0.529009 1.708409 1.755193 15 6 0 0.336523 -0.974248 1.483374 16 1 0 0.993441 -0.312919 2.029419 17 1 0 0.625834 -2.011239 1.573165 18 16 0 2.204886 -0.131145 -0.807853 19 8 0 1.846755 1.231571 -0.834589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468635 1.473183 0.000000 4 C 2.872572 2.525281 1.486885 0.000000 5 C 2.436562 2.832366 2.526650 1.472761 0.000000 6 C 1.457901 2.439314 2.876229 2.468896 1.346845 7 H 1.089231 2.133860 3.470183 3.960347 3.392317 8 H 2.129944 1.089875 2.187500 3.497483 3.922169 9 H 3.441105 3.922881 3.498568 2.186925 1.090610 10 H 2.184059 3.394415 3.963186 3.470117 2.134062 11 O 5.971915 4.897152 4.115096 4.787967 5.971167 12 C 4.215446 3.779086 2.485627 1.343782 2.440236 13 H 4.874641 4.662365 3.486601 2.137823 2.700311 14 H 4.919188 4.221772 2.773992 2.143591 3.452493 15 C 3.675347 2.442429 1.344367 2.486405 3.780915 16 H 4.601818 3.453752 2.143956 2.775686 4.223297 17 H 4.047782 2.705807 2.139515 3.487809 4.665800 18 S 5.058094 4.186542 3.397282 3.796513 4.823406 19 O 5.187312 4.547410 3.560058 3.370782 4.294441 6 7 8 9 10 6 C 0.000000 7 H 2.183409 0.000000 8 H 3.442384 2.492813 0.000000 9 H 2.130445 4.305266 5.012621 0.000000 10 H 1.088450 2.457728 4.305751 2.494309 0.000000 11 O 6.457950 6.727484 4.864626 6.655321 7.446403 12 C 3.673797 5.302385 4.657118 2.635219 4.571691 13 H 4.042203 5.933553 5.612412 2.434132 4.762656 14 H 4.601635 6.003025 4.926404 3.715997 5.561041 15 C 4.219958 4.573630 2.638842 4.658093 5.306116 16 H 4.922609 5.561645 3.718760 4.926741 6.005575 17 H 4.881974 4.768884 2.442295 5.614924 5.940358 18 S 5.344982 5.865438 4.418223 5.445245 6.280406 19 O 5.078161 6.101423 5.073392 4.664305 5.945323 11 12 13 14 15 11 O 0.000000 12 C 4.770748 0.000000 13 H 5.597949 1.080785 0.000000 14 H 4.231658 1.080786 1.799616 0.000000 15 C 3.344891 2.941925 4.022669 2.703255 0.000000 16 H 3.211323 2.705891 3.729395 2.092047 1.080307 17 H 3.338103 4.022093 5.102797 3.725358 1.080330 18 S 1.409552 3.853642 4.602254 3.572356 3.074301 19 O 2.613327 3.106095 3.596988 2.944622 3.538275 16 17 18 19 16 H 0.000000 17 H 1.796550 0.000000 18 S 3.090429 3.420147 0.000000 19 O 3.363946 4.219448 1.409243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6621274 0.5887438 0.5320377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9840574329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000480 0.000096 0.000390 Rot= 1.000000 -0.000002 0.000056 -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) = -0.124644027496E-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-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 0.000035552 -0.000041258 -0.000059548 2 6 0.000006532 0.000019693 0.000019905 3 6 -0.000132148 0.000044689 0.000138573 4 6 -0.000210346 0.000031296 0.000141302 5 6 -0.000193731 -0.000046223 0.000071023 6 6 -0.000065235 -0.000065767 -0.000014131 7 1 0.000015684 -0.000000813 -0.000009752 8 1 0.000007158 0.000006387 -0.000000132 9 1 -0.000022772 -0.000008683 0.000008792 10 1 -0.000002581 -0.000009767 -0.000004265 11 8 -0.000161792 -0.000287556 -0.000129438 12 6 -0.000310837 0.000058348 0.000208592 13 1 -0.000031546 0.000001579 0.000019323 14 1 -0.000030108 0.000008784 0.000021620 15 6 -0.000191615 0.000102880 0.000249849 16 1 -0.000025735 0.000009661 0.000026922 17 1 -0.000011733 0.000010916 0.000022924 18 16 0.000698494 0.000064955 -0.000523892 19 8 0.000626761 0.000100879 -0.000187666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698494 RMS 0.000175453 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 = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014883873 at pt 143 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 8.34729 # 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 -2.733711 -1.182561 -0.526758 2 6 0 -1.620120 -1.545164 0.138731 3 6 0 -0.756441 -0.561399 0.814455 4 6 0 -1.142518 0.870033 0.700938 5 6 0 -2.380040 1.177762 -0.035947 6 6 0 -3.127665 0.218391 -0.614423 7 1 0 -3.375359 -1.913145 -1.017595 8 1 0 -1.316980 -2.589228 0.215419 9 1 0 -2.659095 2.230451 -0.094048 10 1 0 -4.040580 0.448503 -1.160660 11 8 0 3.219015 -0.909891 -0.209666 12 6 0 -0.408054 1.864899 1.226717 13 1 0 -0.671902 2.909158 1.137618 14 1 0 0.516658 1.712325 1.764970 15 6 0 0.329301 -0.970574 1.493300 16 1 0 0.983337 -0.307855 2.041104 17 1 0 0.620674 -2.006940 1.583495 18 16 0 2.213991 -0.129634 -0.815830 19 8 0 1.864234 1.235056 -0.839771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468662 1.473207 0.000000 4 C 2.872678 2.525343 1.486923 0.000000 5 C 2.436617 2.832370 2.526646 1.472807 0.000000 6 C 1.457927 2.439274 2.876190 2.468931 1.346837 7 H 1.089213 2.133861 3.470210 3.960432 3.392344 8 H 2.129944 1.089882 2.187496 3.497520 3.922180 9 H 3.441142 3.922872 3.498557 2.186950 1.090597 10 H 2.184058 3.394370 3.963149 3.470159 2.134055 11 O 5.967399 4.893075 4.120014 4.797947 5.978118 12 C 4.215492 3.779067 2.485610 1.343741 2.440329 13 H 4.874769 4.662390 3.486595 2.137803 2.700504 14 H 4.919074 4.221577 2.773821 2.143475 3.452524 15 C 3.675271 2.442387 1.344280 2.486347 3.780804 16 H 4.601681 3.453686 2.143776 2.775377 4.222973 17 H 4.047799 2.705872 2.139499 3.487797 4.665749 18 S 5.066753 4.197062 3.415804 3.816552 4.839693 19 O 5.204224 4.563750 3.582129 3.398173 4.320102 6 7 8 9 10 6 C 0.000000 7 H 2.183426 0.000000 8 H 3.442374 2.492856 0.000000 9 H 2.130430 4.305272 5.012619 0.000000 10 H 1.088458 2.457716 4.305740 2.494294 0.000000 11 O 6.458885 6.719006 4.855525 6.665380 7.446565 12 C 3.673835 5.302401 4.657050 2.635381 4.571760 13 H 4.042356 5.933652 5.612381 2.434457 4.762866 14 H 4.601569 6.002875 4.926124 3.716155 5.561023 15 C 4.219804 4.573570 2.638799 4.657977 5.305953 16 H 4.922305 5.561549 3.718770 4.926376 6.005256 17 H 4.881905 4.768936 2.442376 5.614849 5.940276 18 S 5.356769 5.870474 4.425024 5.462412 6.290692 19 O 5.099357 6.115237 5.085144 4.691207 5.965606 11 12 13 14 15 11 O 0.000000 12 C 4.787304 0.000000 13 H 5.616008 1.080755 0.000000 14 H 4.251816 1.080781 1.799626 0.000000 15 C 3.354731 2.941881 4.022591 2.703120 0.000000 16 H 3.229035 2.705559 3.728977 2.091690 1.080300 17 H 3.342202 4.022028 5.102703 3.725143 1.080319 18 S 1.409365 3.876245 4.623699 3.596426 3.096986 19 O 2.614051 3.135342 3.625558 2.971266 3.558658 16 17 18 19 16 H 0.000000 17 H 1.796614 0.000000 18 S 3.115822 3.437979 0.000000 19 O 3.384670 4.234288 1.409000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534889 0.5857274 0.5299911 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6697780091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 0.000056 -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) = -0.125466702762E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033395 -0.000039397 -0.000053702 2 6 0.000004112 0.000017076 0.000022446 3 6 -0.000125303 0.000037789 0.000134381 4 6 -0.000194905 0.000026455 0.000129736 5 6 -0.000178302 -0.000045019 0.000063554 6 6 -0.000058878 -0.000061868 -0.000013972 7 1 0.000014876 -0.000000530 -0.000008741 8 1 0.000006414 0.000005909 0.000000373 9 1 -0.000020878 -0.000008272 0.000007808 10 1 -0.000002083 -0.000009109 -0.000004045 11 8 -0.000169856 -0.000261467 -0.000130371 12 6 -0.000283457 0.000052324 0.000185775 13 1 -0.000028545 0.000001526 0.000016756 14 1 -0.000027544 0.000007979 0.000019217 15 6 -0.000187792 0.000092330 0.000242623 16 1 -0.000025318 0.000008356 0.000026129 17 1 -0.000011908 0.000009794 0.000022516 18 16 0.000664701 0.000068942 -0.000498986 19 8 0.000591273 0.000097183 -0.000161495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664701 RMS 0.000165596 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 = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016388500 at pt 143 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 8.61656 # 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 -2.732480 -1.184262 -0.528957 2 6 0 -1.620070 -1.544782 0.139598 3 6 0 -0.761477 -0.559707 0.819927 4 6 0 -1.150242 0.871002 0.706047 5 6 0 -2.386952 1.176307 -0.033291 6 6 0 -3.130296 0.215711 -0.615221 7 1 0 -3.370327 -1.915785 -1.023297 8 1 0 -1.314098 -2.588088 0.215447 9 1 0 -2.669017 2.228244 -0.090239 10 1 0 -4.042560 0.444049 -1.163300 11 8 0 3.215773 -0.919487 -0.212463 12 6 0 -0.419145 1.867118 1.234051 13 1 0 -0.685253 2.910814 1.145443 14 1 0 0.504681 1.716103 1.774251 15 6 0 0.321794 -0.967109 1.503608 16 1 0 0.972861 -0.303058 2.053321 17 1 0 0.615101 -2.002873 1.594321 18 16 0 2.223147 -0.127933 -0.823973 19 8 0 1.881760 1.238695 -0.844512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468686 1.473229 0.000000 4 C 2.872772 2.525394 1.486954 0.000000 5 C 2.436670 2.832372 2.526637 1.472849 0.000000 6 C 1.457952 2.439235 2.876148 2.468961 1.346829 7 H 1.089196 2.133862 3.470234 3.960504 3.392370 8 H 2.129946 1.089889 2.187491 3.497548 3.922188 9 H 3.441177 3.922861 3.498539 2.186973 1.090584 10 H 2.184055 3.394326 3.963107 3.470195 2.134048 11 O 5.962548 4.888795 4.124777 4.807452 5.984562 12 C 4.215523 3.779036 2.485592 1.343703 2.440418 13 H 4.874875 4.662398 3.486587 2.137784 2.700687 14 H 4.918953 4.221378 2.773662 2.143368 3.452554 15 C 3.675196 2.442349 1.344199 2.486291 3.780688 16 H 4.601547 3.453623 2.143609 2.775091 4.222655 17 H 4.047806 2.705930 2.139482 3.487782 4.665687 18 S 5.075540 4.207879 3.434649 3.836481 4.855845 19 O 5.221255 4.580288 3.604346 3.425270 4.345559 6 7 8 9 10 6 C 0.000000 7 H 2.183441 0.000000 8 H 3.442364 2.492900 0.000000 9 H 2.130416 4.305277 5.012614 0.000000 10 H 1.088464 2.457705 4.305729 2.494280 0.000000 11 O 6.459371 6.710199 4.846346 6.674870 7.446255 12 C 3.673866 5.302400 4.656968 2.635541 4.571822 13 H 4.042494 5.933728 5.612332 2.434776 4.763060 14 H 4.601501 6.002714 4.925839 3.716310 5.561001 15 C 4.219647 4.573510 2.638764 4.657851 5.305785 16 H 4.922005 5.561452 3.718781 4.926013 6.004937 17 H 4.881823 4.768978 2.442454 5.614759 5.940178 18 S 5.368521 5.875636 4.432252 5.479343 6.300904 19 O 5.120526 6.129203 5.097185 4.717807 5.985872 11 12 13 14 15 11 O 0.000000 12 C 4.803144 0.000000 13 H 5.633216 1.080726 0.000000 14 H 4.271228 1.080775 1.799632 0.000000 15 C 3.364860 2.941852 4.022526 2.703021 0.000000 16 H 3.247217 2.705281 3.728613 2.091431 1.080295 17 H 3.346891 4.021975 5.102620 3.724963 1.080308 18 S 1.409187 3.898383 4.644499 3.619995 3.120416 19 O 2.614732 3.163780 3.653144 2.997029 3.579488 16 17 18 19 16 H 0.000000 17 H 1.796676 0.000000 18 S 3.142086 3.456784 0.000000 19 O 3.405956 4.249717 1.408772 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6448813 0.5827505 0.5279629 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3592946461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 0.000057 -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) = -0.126240081480E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-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 0.000031425 -0.000037783 -0.000048471 2 6 0.000001794 0.000014538 0.000024755 3 6 -0.000118947 0.000031173 0.000130867 4 6 -0.000180569 0.000021839 0.000118934 5 6 -0.000164123 -0.000043876 0.000056859 6 6 -0.000053126 -0.000058330 -0.000013792 7 1 0.000014141 -0.000000280 -0.000007840 8 1 0.000005721 0.000005437 0.000000828 9 1 -0.000019143 -0.000007871 0.000006938 10 1 -0.000001649 -0.000008504 -0.000003833 11 8 -0.000177383 -0.000237060 -0.000132006 12 6 -0.000257656 0.000046897 0.000164349 13 1 -0.000025724 0.000001504 0.000014362 14 1 -0.000025096 0.000007246 0.000016982 15 6 -0.000185124 0.000082499 0.000236515 16 1 -0.000025024 0.000007129 0.000025391 17 1 -0.000012177 0.000008726 0.000022230 18 16 0.000634012 0.000073036 -0.000475370 19 8 0.000558649 0.000093679 -0.000137694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634012 RMS 0.000156673 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 = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018035884 at pt 191 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 8.88583 # 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 -2.731267 -1.185988 -0.531079 2 6 0 -1.620113 -1.544488 0.140613 3 6 0 -0.766608 -0.558158 0.825555 4 6 0 -1.157819 0.871860 0.711026 5 6 0 -2.393694 1.174802 -0.030754 6 6 0 -3.132834 0.213016 -0.616050 7 1 0 -3.365334 -1.918410 -1.028899 8 1 0 -1.311393 -2.587046 0.215701 9 1 0 -2.678678 2.225994 -0.086631 10 1 0 -4.044424 0.439621 -1.165978 11 8 0 3.212169 -0.929009 -0.215419 12 6 0 -0.429838 1.869217 1.240902 13 1 0 -0.698005 2.912376 1.152515 14 1 0 0.493132 1.719733 1.782974 15 6 0 0.313977 -0.963872 1.514323 16 1 0 0.961991 -0.298549 2.066094 17 1 0 0.609071 -1.999061 1.605687 18 16 0 2.232346 -0.126029 -0.832268 19 8 0 1.899318 1.242495 -0.848800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468707 1.473250 0.000000 4 C 2.872856 2.525435 1.486981 0.000000 5 C 2.436721 2.832372 2.526623 1.472888 0.000000 6 C 1.457974 2.439198 2.876102 2.468986 1.346822 7 H 1.089177 2.133863 3.470254 3.960564 3.392394 8 H 2.129950 1.089896 2.187487 3.497565 3.922195 9 H 3.441209 3.922848 3.498514 2.186996 1.090570 10 H 2.184052 3.394282 3.963060 3.470226 2.134042 11 O 5.957358 4.884314 4.129385 4.816453 5.990478 12 C 4.215539 3.778991 2.485574 1.343669 2.440503 13 H 4.874959 4.662388 3.486576 2.137767 2.700861 14 H 4.918822 4.221173 2.773515 2.143269 3.452583 15 C 3.675121 2.442314 1.344124 2.486238 3.780565 16 H 4.601413 3.453564 2.143452 2.774826 4.222340 17 H 4.047804 2.705983 2.139463 3.487765 4.665613 18 S 5.084454 4.219000 3.453814 3.856261 4.871841 19 O 5.238396 4.597022 3.626703 3.452030 4.370782 6 7 8 9 10 6 C 0.000000 7 H 2.183455 0.000000 8 H 3.442355 2.492946 0.000000 9 H 2.130404 4.305282 5.012607 0.000000 10 H 1.088470 2.457695 4.305718 2.494270 0.000000 11 O 6.459396 6.701060 4.837103 6.683764 7.445459 12 C 3.673890 5.302382 4.656872 2.635700 4.571876 13 H 4.042618 5.933776 5.612263 2.435091 4.763239 14 H 4.601429 6.002539 4.925546 3.716464 5.560973 15 C 4.219486 4.573450 2.638738 4.657712 5.305607 16 H 4.921706 5.561355 3.718796 4.925648 6.004613 17 H 4.881727 4.769009 2.442533 5.614653 5.940061 18 S 5.380228 5.880928 4.439924 5.496011 6.311035 19 O 5.141649 6.143315 5.109521 4.744071 6.006103 11 12 13 14 15 11 O 0.000000 12 C 4.818211 0.000000 13 H 5.649508 1.080697 0.000000 14 H 4.289822 1.080769 1.799634 0.000000 15 C 3.375313 2.941839 4.022476 2.702963 0.000000 16 H 3.265897 2.705058 3.728304 2.091279 1.080291 17 H 3.352247 4.021937 5.102551 3.724823 1.080298 18 S 1.409019 3.919982 4.664571 3.642965 3.144616 19 O 2.615374 3.191332 3.679653 3.021813 3.600793 16 17 18 19 16 H 0.000000 17 H 1.796738 0.000000 18 S 3.169237 3.476621 0.000000 19 O 3.427828 4.265786 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): 1.6363079 0.5798161 0.5259556 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0528032077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 0.000057 -0.000058 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) = -0.126968951632E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-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 0.000029625 -0.000036395 -0.000043751 2 6 -0.000000377 0.000012109 0.000026811 3 6 -0.000112947 0.000024922 0.000127867 4 6 -0.000167274 0.000017505 0.000108900 5 6 -0.000151134 -0.000042785 0.000050867 6 6 -0.000047968 -0.000055159 -0.000013559 7 1 0.000013469 -0.000000064 -0.000007033 8 1 0.000005088 0.000004980 0.000001229 9 1 -0.000017559 -0.000007483 0.000006166 10 1 -0.000001276 -0.000007951 -0.000003631 11 8 -0.000184317 -0.000214301 -0.000134208 12 6 -0.000233526 0.000042016 0.000144360 13 1 -0.000023092 0.000001489 0.000012147 14 1 -0.000022778 0.000006582 0.000014917 15 6 -0.000183287 0.000073463 0.000231068 16 1 -0.000024818 0.000005989 0.000024677 17 1 -0.000012500 0.000007733 0.000022011 18 16 0.000605804 0.000077059 -0.000452595 19 8 0.000528867 0.000090291 -0.000116243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605804 RMS 0.000148585 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 = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019808413 at pt 191 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.15509 # 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 -2.730075 -1.187741 -0.533121 2 6 0 -1.620253 -1.544288 0.141777 3 6 0 -0.771832 -0.556761 0.831337 4 6 0 -1.165229 0.872603 0.715861 5 6 0 -2.400257 1.173244 -0.028335 6 6 0 -3.135277 0.210309 -0.616905 7 1 0 -3.360384 -1.921019 -1.034401 8 1 0 -1.308870 -2.586109 0.216181 9 1 0 -2.688067 2.223705 -0.083222 10 1 0 -4.046174 0.435224 -1.168681 11 8 0 3.208199 -0.938445 -0.218553 12 6 0 -0.440095 1.871194 1.247237 13 1 0 -0.710112 2.913842 1.158798 14 1 0 0.482058 1.723209 1.791094 15 6 0 0.305839 -0.960877 1.525452 16 1 0 0.950717 -0.294342 2.079423 17 1 0 0.602557 -1.995521 1.617616 18 16 0 2.241576 -0.123913 -0.840693 19 8 0 1.916897 1.246460 -0.852634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468724 1.473268 0.000000 4 C 2.872928 2.525466 1.487003 0.000000 5 C 2.436769 2.832371 2.526603 1.472924 0.000000 6 C 1.457996 2.439160 2.876052 2.469005 1.346816 7 H 1.089159 2.133864 3.470271 3.960612 3.392415 8 H 2.129955 1.089903 2.187482 3.497571 3.922200 9 H 3.441241 3.922833 3.498480 2.187017 1.090557 10 H 2.184049 3.394239 3.963007 3.470251 2.134036 11 O 5.951823 4.879635 4.133836 4.824925 5.995848 12 C 4.215539 3.778932 2.485556 1.343638 2.440584 13 H 4.875020 4.662361 3.486564 2.137751 2.701028 14 H 4.918679 4.220958 2.773380 2.143178 3.452611 15 C 3.675046 2.442284 1.344053 2.486187 3.780434 16 H 4.601280 3.453509 2.143305 2.774580 4.222023 17 H 4.047792 2.706030 2.139442 3.487745 4.665525 18 S 5.093490 4.230418 3.473279 3.875852 4.887653 19 O 5.255642 4.613953 3.649196 3.478426 4.395753 6 7 8 9 10 6 C 0.000000 7 H 2.183468 0.000000 8 H 3.442346 2.492992 0.000000 9 H 2.130394 4.305286 5.012597 0.000000 10 H 1.088475 2.457686 4.305709 2.494262 0.000000 11 O 6.458948 6.691588 4.827806 6.692044 7.444169 12 C 3.673904 5.302343 4.656758 2.635860 4.571923 13 H 4.042726 5.933797 5.612174 2.435407 4.763404 14 H 4.601352 6.002348 4.925240 3.716618 5.560941 15 C 4.219318 4.573391 2.638722 4.657559 5.305419 16 H 4.921403 5.561256 3.718817 4.925276 6.004280 17 H 4.881616 4.769030 2.442615 5.614528 5.939923 18 S 5.391876 5.886345 4.448040 5.512390 6.321077 19 O 5.162716 6.157569 5.122160 4.769978 6.026293 11 12 13 14 15 11 O 0.000000 12 C 4.832460 0.000000 13 H 5.664837 1.080669 0.000000 14 H 4.307542 1.080762 1.799632 0.000000 15 C 3.386112 2.941844 4.022442 2.702949 0.000000 16 H 3.285085 2.704892 3.728049 2.091240 1.080288 17 H 3.358318 4.021914 5.102496 3.724723 1.080289 18 S 1.408859 3.940973 4.683843 3.665251 3.169579 19 O 2.615976 3.217945 3.705023 3.045546 3.622588 16 17 18 19 16 H 0.000000 17 H 1.796800 0.000000 18 S 3.197255 3.497511 0.000000 19 O 3.450295 4.282531 1.408361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6277767 0.5769275 0.5239715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7505409247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 0.000057 -0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127657638559E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-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 0.000027980 -0.000035214 -0.000039455 2 6 -0.000002344 0.000009811 0.000028616 3 6 -0.000107180 0.000019109 0.000125196 4 6 -0.000154944 0.000013505 0.000099617 5 6 -0.000139260 -0.000041738 0.000045512 6 6 -0.000043378 -0.000052334 -0.000013258 7 1 0.000012849 0.000000116 -0.000006304 8 1 0.000004512 0.000004543 0.000001580 9 1 -0.000016118 -0.000007112 0.000005484 10 1 -0.000000963 -0.000007453 -0.000003432 11 8 -0.000190603 -0.000193145 -0.000136849 12 6 -0.000211127 0.000037626 0.000125826 13 1 -0.000020658 0.000001462 0.000010115 14 1 -0.000020605 0.000005982 0.000013021 15 6 -0.000181920 0.000065289 0.000225845 16 1 -0.000024662 0.000004943 0.000023946 17 1 -0.000012843 0.000006834 0.000021804 18 16 0.000579429 0.000080872 -0.000430190 19 8 0.000501835 0.000086905 -0.000097074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579429 RMS 0.000141208 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 = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021690746 at pt 191 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.42436 # 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 -2.728905 -1.189525 -0.535082 2 6 0 -1.620491 -1.544186 0.143088 3 6 0 -0.777145 -0.555521 0.837264 4 6 0 -1.172461 0.873231 0.720541 5 6 0 -2.406634 1.171635 -0.026035 6 6 0 -3.137625 0.207587 -0.617780 7 1 0 -3.355482 -1.923616 -1.039798 8 1 0 -1.306532 -2.585284 0.216883 9 1 0 -2.697177 2.221376 -0.080007 10 1 0 -4.047817 0.430855 -1.171396 11 8 0 3.203860 -0.947789 -0.221882 12 6 0 -0.449893 1.873047 1.253034 13 1 0 -0.721544 2.915215 1.164269 14 1 0 0.471492 1.726527 1.798574 15 6 0 0.297379 -0.958128 1.536984 16 1 0 0.939045 -0.290440 2.093288 17 1 0 0.595552 -1.992260 1.630106 18 16 0 2.250819 -0.121583 -0.849217 19 8 0 1.934499 1.250591 -0.856020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468737 1.473286 0.000000 4 C 2.872989 2.525487 1.487021 0.000000 5 C 2.436814 2.832368 2.526577 1.472958 0.000000 6 C 1.458016 2.439124 2.875996 2.469019 1.346811 7 H 1.089141 2.133866 3.470284 3.960647 3.392434 8 H 2.129963 1.089909 2.187478 3.497567 3.922203 9 H 3.441271 3.922816 3.498438 2.187037 1.090543 10 H 2.184045 3.394196 3.962947 3.470272 2.134030 11 O 5.945943 4.874757 4.138124 4.832852 6.000664 12 C 4.215520 3.778858 2.485539 1.343610 2.440663 13 H 4.875057 4.662314 3.486550 2.137737 2.701189 14 H 4.918521 4.220733 2.773257 2.143094 3.452639 15 C 3.674969 2.442260 1.343988 2.486139 3.780292 16 H 4.601146 3.453459 2.143169 2.774351 4.221701 17 H 4.047769 2.706074 2.139418 3.487723 4.665421 18 S 5.102630 4.242112 3.493006 3.895207 4.903256 19 O 5.272997 4.631085 3.671820 3.504446 4.420469 6 7 8 9 10 6 C 0.000000 7 H 2.183480 0.000000 8 H 3.442339 2.493040 0.000000 9 H 2.130386 4.305291 5.012586 0.000000 10 H 1.088479 2.457678 4.305701 2.494258 0.000000 11 O 6.458024 6.681781 4.818459 6.699700 7.442382 12 C 3.673910 5.302281 4.656626 2.636023 4.571962 13 H 4.042821 5.933787 5.612062 2.435726 4.763555 14 H 4.601269 6.002136 4.924919 3.716773 5.560902 15 C 4.219142 4.573333 2.638719 4.657389 5.305217 16 H 4.921094 5.561156 3.718847 4.924890 6.003933 17 H 4.881488 4.769043 2.442703 5.614381 5.939762 18 S 5.403448 5.891881 4.456584 5.528454 6.331019 19 O 5.183730 6.171974 5.135108 4.795523 6.046447 11 12 13 14 15 11 O 0.000000 12 C 4.845865 0.000000 13 H 5.679173 1.080642 0.000000 14 H 4.324354 1.080755 1.799627 0.000000 15 C 3.397256 2.941870 4.022426 2.702983 0.000000 16 H 3.304770 2.704783 3.727849 2.091319 1.080285 17 H 3.365123 4.021907 5.102455 3.724667 1.080281 18 S 1.408707 3.961295 4.702256 3.686775 3.195261 19 O 2.616541 3.243592 3.729223 3.068188 3.644869 16 17 18 19 16 H 0.000000 17 H 1.796863 0.000000 18 S 3.226081 3.519430 0.000000 19 O 3.473345 4.299963 1.408178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6192999 0.5740880 0.5220126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4527658042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 0.000058 -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) = -0.128309885578E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026466 -0.000034220 -0.000035492 2 6 -0.000004069 0.000007667 0.000030151 3 6 -0.000101543 0.000013809 0.000122665 4 6 -0.000143478 0.000009891 0.000091042 5 6 -0.000128430 -0.000040729 0.000040725 6 6 -0.000039313 -0.000049838 -0.000012875 7 1 0.000012271 0.000000260 -0.000005636 8 1 0.000003994 0.000004130 0.000001885 9 1 -0.000014811 -0.000006759 0.000004881 10 1 -0.000000708 -0.000007007 -0.000003235 11 8 -0.000196191 -0.000173500 -0.000139807 12 6 -0.000190490 0.000033672 0.000108747 13 1 -0.000018422 0.000001407 0.000008265 14 1 -0.000018587 0.000005442 0.000011288 15 6 -0.000180642 0.000058017 0.000220431 16 1 -0.000024513 0.000003996 0.000023160 17 1 -0.000013170 0.000006043 0.000021563 18 16 0.000554218 0.000084331 -0.000407707 19 8 0.000477419 0.000083388 -0.000080049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554218 RMS 0.000134406 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 = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023670125 at pt 143 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.69362 # 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 -2.727760 -1.191343 -0.536956 2 6 0 -1.620821 -1.544186 0.144542 3 6 0 -0.782538 -0.554438 0.843323 4 6 0 -1.179505 0.873745 0.725055 5 6 0 -2.412827 1.169974 -0.023851 6 6 0 -3.139883 0.204847 -0.618667 7 1 0 -3.350632 -1.926207 -1.045082 8 1 0 -1.304373 -2.584575 0.217802 9 1 0 -2.706011 2.219008 -0.076980 10 1 0 -4.049360 0.426511 -1.174106 11 8 0 3.199150 -0.957040 -0.225424 12 6 0 -0.459217 1.874780 1.258281 13 1 0 -0.732289 2.916498 1.168925 14 1 0 0.461451 1.729690 1.805397 15 6 0 0.288613 -0.955620 1.548891 16 1 0 0.926994 -0.286834 2.107646 17 1 0 0.588065 -1.989273 1.643131 18 16 0 2.260054 -0.119038 -0.857802 19 8 0 1.952134 1.254887 -0.858970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346942 0.000000 3 C 2.468746 1.473301 0.000000 4 C 2.873039 2.525499 1.487036 0.000000 5 C 2.436858 2.832366 2.526545 1.472988 0.000000 6 C 1.458036 2.439089 2.875936 2.469027 1.346806 7 H 1.089122 2.133868 3.470293 3.960670 3.392452 8 H 2.129973 1.089915 2.187474 3.497552 3.922206 9 H 3.441300 3.922798 3.498387 2.187056 1.090529 10 H 2.184042 3.394154 3.962879 3.470288 2.134026 11 O 5.939714 4.869675 4.142239 4.840228 6.004923 12 C 4.215480 3.778765 2.485523 1.343584 2.440739 13 H 4.875068 4.662248 3.486536 2.137724 2.701346 14 H 4.918346 4.220494 2.773146 2.143017 3.452667 15 C 3.674892 2.442242 1.343927 2.486092 3.780139 16 H 4.601009 3.453415 2.143041 2.774138 4.221371 17 H 4.047736 2.706114 2.139392 3.487698 4.665300 18 S 5.111855 4.254049 3.512943 3.914284 4.918622 19 O 5.290477 4.648425 3.694576 3.530095 4.444944 6 7 8 9 10 6 C 0.000000 7 H 2.183492 0.000000 8 H 3.442332 2.493091 0.000000 9 H 2.130379 4.305295 5.012574 0.000000 10 H 1.088483 2.457672 4.305694 2.494257 0.000000 11 O 6.456621 6.671639 4.809057 6.706731 7.440101 12 C 3.673906 5.302195 4.656471 2.636191 4.571993 13 H 4.042901 5.933746 5.611926 2.436052 4.763695 14 H 4.601179 6.001900 4.924579 3.716934 5.560858 15 C 4.218955 4.573275 2.638730 4.657199 5.304999 16 H 4.920775 5.561054 3.718887 4.924486 6.003571 17 H 4.881342 4.769046 2.442799 5.614210 5.939575 18 S 5.414925 5.897519 4.465527 5.544181 6.340850 19 O 5.204707 6.186544 5.148373 4.820721 6.066585 11 12 13 14 15 11 O 0.000000 12 C 4.858418 0.000000 13 H 5.692514 1.080616 0.000000 14 H 4.340248 1.080748 1.799618 0.000000 15 C 3.408727 2.941916 4.022427 2.703065 0.000000 16 H 3.324919 2.704732 3.727701 2.091520 1.080283 17 H 3.372649 4.021917 5.102431 3.724655 1.080274 18 S 1.408563 3.980898 4.719769 3.707479 3.221587 19 O 2.617069 3.268277 3.752257 3.089729 3.667620 16 17 18 19 16 H 0.000000 17 H 1.796927 0.000000 18 S 3.255625 3.542315 0.000000 19 O 3.496946 4.318075 1.408008 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6108938 0.5713008 0.5200803 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1597356220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128928767159E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-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=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-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 0.000025062 -0.000033382 -0.000031779 2 6 -0.000005530 0.000005692 0.000031405 3 6 -0.000095944 0.000009086 0.000120081 4 6 -0.000132787 0.000006703 0.000083108 5 6 -0.000118549 -0.000039741 0.000036425 6 6 -0.000035743 -0.000047655 -0.000012383 7 1 0.000011721 0.000000366 -0.000005015 8 1 0.000003535 0.000003747 0.000002145 9 1 -0.000013622 -0.000006427 0.000004341 10 1 -0.000000503 -0.000006614 -0.000003035 11 8 -0.000201025 -0.000155272 -0.000142964 12 6 -0.000171613 0.000030111 0.000093100 13 1 -0.000016385 0.000001315 0.000006596 14 1 -0.000016731 0.000004955 0.000009708 15 6 -0.000179071 0.000051665 0.000214460 16 1 -0.000024331 0.000003154 0.000022291 17 1 -0.000013441 0.000005370 0.000021243 18 16 0.000529542 0.000087296 -0.000384742 19 8 0.000455414 0.000079634 -0.000064986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529542 RMS 0.000128039 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 = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025736715 at pt 143 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.96288 # 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 -2.726640 -1.193201 -0.538739 2 6 0 -1.621239 -1.544288 0.146134 3 6 0 -0.787998 -0.553504 0.849494 4 6 0 -1.186359 0.874149 0.729397 5 6 0 -2.418840 1.168260 -0.021781 6 6 0 -3.142057 0.202084 -0.619559 7 1 0 -3.345839 -1.928802 -1.050239 8 1 0 -1.302382 -2.583980 0.218932 9 1 0 -2.714578 2.216600 -0.074139 10 1 0 -4.050818 0.422180 -1.176797 11 8 0 3.194065 -0.966203 -0.229201 12 6 0 -0.468068 1.876397 1.262978 13 1 0 -0.742356 2.917697 1.172778 14 1 0 0.451938 1.732708 1.811559 15 6 0 0.279569 -0.953339 1.561126 16 1 0 0.914598 -0.283504 2.122434 17 1 0 0.580130 -1.986547 1.656642 18 16 0 2.269253 -0.116284 -0.866405 19 8 0 1.969829 1.259349 -0.861498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468752 1.473316 0.000000 4 C 2.873077 2.525501 1.487047 0.000000 5 C 2.436900 2.832363 2.526507 1.473017 0.000000 6 C 1.458055 2.439055 2.875869 2.469030 1.346802 7 H 1.089104 2.133870 3.470299 3.960680 3.392468 8 H 2.129986 1.089921 2.187471 3.497526 3.922209 9 H 3.441329 3.922779 3.498326 2.187075 1.090514 10 H 2.184038 3.394112 3.962803 3.470299 2.134021 11 O 5.933135 4.864382 4.146170 4.847053 6.008632 12 C 4.215420 3.778654 2.485507 1.343559 2.440815 13 H 4.875054 4.662161 3.486522 2.137712 2.701500 14 H 4.918151 4.220238 2.773045 2.142946 3.452696 15 C 3.674813 2.442231 1.343870 2.486047 3.779971 16 H 4.600870 3.453376 2.142921 2.773938 4.221029 17 H 4.047694 2.706151 2.139363 3.487671 4.665161 18 S 5.121139 4.266188 3.533023 3.933039 4.933726 19 O 5.308107 4.665991 3.717464 3.555397 4.469210 6 7 8 9 10 6 C 0.000000 7 H 2.183503 0.000000 8 H 3.442328 2.493144 0.000000 9 H 2.130375 4.305301 5.012560 0.000000 10 H 1.088486 2.457667 4.305689 2.494261 0.000000 11 O 6.454745 6.661159 4.799590 6.713147 7.437330 12 C 3.673893 5.302082 4.656294 2.636366 4.572018 13 H 4.042968 5.933673 5.611764 2.436390 4.763825 14 H 4.601081 6.001637 4.924215 3.717100 5.560807 15 C 4.218757 4.573219 2.638757 4.656986 5.304764 16 H 4.920444 5.560951 3.718940 4.924060 6.003188 17 H 4.881176 4.769043 2.442906 5.614014 5.939362 18 S 5.426285 5.903242 4.474825 5.559551 6.350557 19 O 5.225680 6.201310 5.161964 4.845610 6.086744 11 12 13 14 15 11 O 0.000000 12 C 4.870133 0.000000 13 H 5.704879 1.080591 0.000000 14 H 4.355237 1.080740 1.799606 0.000000 15 C 3.420487 2.941982 4.022445 2.703198 0.000000 16 H 3.345481 2.704737 3.727604 2.091843 1.080282 17 H 3.380852 4.021943 5.102421 3.724686 1.080268 18 S 1.408428 3.999747 4.736359 3.727318 3.248448 19 O 2.617563 3.292034 3.774169 3.110193 3.690810 16 17 18 19 16 H 0.000000 17 H 1.796994 0.000000 18 S 3.285759 3.566060 0.000000 19 O 3.521045 4.336834 1.407851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6025774 0.5685688 0.5181754 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8716908423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000450 0.000024 0.000377 Rot= 1.000000 0.000037 0.000058 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129516658586E-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=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023733 -0.000032678 -0.000028242 2 6 -0.000006698 0.000003896 0.000032376 3 6 -0.000090322 0.000004986 0.000117248 4 6 -0.000122780 0.000003968 0.000075747 5 6 -0.000109527 -0.000038768 0.000032545 6 6 -0.000032621 -0.000045758 -0.000011778 7 1 0.000011189 0.000000436 -0.000004427 8 1 0.000003131 0.000003396 0.000002364 9 1 -0.000012543 -0.000006118 0.000003855 10 1 -0.000000344 -0.000006270 -0.000002830 11 8 -0.000205076 -0.000138323 -0.000146225 12 6 -0.000154454 0.000026906 0.000078832 13 1 -0.000014544 0.000001182 0.000005104 14 1 -0.000015038 0.000004520 0.000008272 15 6 -0.000176855 0.000046223 0.000207644 16 1 -0.000024070 0.000002422 0.000021320 17 1 -0.000013623 0.000004818 0.000020812 18 16 0.000504854 0.000089664 -0.000360959 19 8 0.000435588 0.000075498 -0.000051659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504854 RMS 0.000121974 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 = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027897554 at pt 143 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 10.23215 # 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 -2.725547 -1.195107 -0.540421 2 6 0 -1.621734 -1.544491 0.147857 3 6 0 -0.793508 -0.552711 0.855751 4 6 0 -1.193024 0.874452 0.733560 5 6 0 -2.424682 1.166491 -0.019825 6 6 0 -3.144157 0.199289 -0.620444 7 1 0 -3.341106 -1.931412 -1.055249 8 1 0 -1.300544 -2.583497 0.220267 9 1 0 -2.722894 2.214150 -0.071478 10 1 0 -4.052205 0.417849 -1.179453 11 8 0 3.188605 -0.975289 -0.233233 12 6 0 -0.476460 1.877908 1.267133 13 1 0 -0.751773 2.918819 1.175854 14 1 0 0.442942 1.735594 1.817068 15 6 0 0.270283 -0.951262 1.573628 16 1 0 0.901904 -0.280418 2.137571 17 1 0 0.571795 -1.984055 1.670575 18 16 0 2.278387 -0.113329 -0.874978 19 8 0 1.987622 1.263976 -0.863620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468752 1.473329 0.000000 4 C 2.873104 2.525494 1.487056 0.000000 5 C 2.436941 2.832360 2.526463 1.473044 0.000000 6 C 1.458074 2.439022 2.875796 2.469027 1.346799 7 H 1.089085 2.133873 3.470301 3.960678 3.392483 8 H 2.130001 1.089927 2.187469 3.497491 3.922211 9 H 3.441358 3.922759 3.498256 2.187094 1.090499 10 H 2.184035 3.394071 3.962719 3.470306 2.134018 11 O 5.926203 4.858866 4.149902 4.853339 6.011802 12 C 4.215337 3.778524 2.485491 1.343536 2.440890 13 H 4.875015 4.662053 3.486507 2.137701 2.701653 14 H 4.917934 4.219965 2.772955 2.142881 3.452727 15 C 3.674733 2.442227 1.343817 2.486003 3.779789 16 H 4.600727 3.453344 2.142809 2.773751 4.220672 17 H 4.047641 2.706188 2.139331 3.487641 4.665004 18 S 5.130450 4.278475 3.553170 3.951429 4.948543 19 O 5.325928 4.683804 3.740491 3.580394 4.493320 6 7 8 9 10 6 C 0.000000 7 H 2.183514 0.000000 8 H 3.442326 2.493200 0.000000 9 H 2.130373 4.305308 5.012545 0.000000 10 H 1.088489 2.457664 4.305685 2.494269 0.000000 11 O 6.452399 6.650339 4.790037 6.718966 7.434077 12 C 3.673870 5.301941 4.656091 2.636551 4.572035 13 H 4.043023 5.933566 5.611576 2.436742 4.763945 14 H 4.600976 6.001346 4.923826 3.717275 5.560749 15 C 4.218546 4.573163 2.638803 4.656749 5.304509 16 H 4.920099 5.560846 3.719006 4.923609 6.002784 17 H 4.880990 4.769033 2.443027 5.613790 5.939122 18 S 5.437509 5.909029 4.484421 5.574547 6.360129 19 O 5.246699 6.216315 5.175895 4.870244 6.106979 11 12 13 14 15 11 O 0.000000 12 C 4.881039 0.000000 13 H 5.716309 1.080567 0.000000 14 H 4.369357 1.080733 1.799590 0.000000 15 C 3.432482 2.942069 4.022481 2.703380 0.000000 16 H 3.366386 2.704796 3.727555 2.092289 1.080281 17 H 3.389659 4.021985 5.102426 3.724761 1.080263 18 S 1.408301 4.017816 4.752021 3.746262 3.275711 19 O 2.618025 3.314925 3.795030 3.129624 3.714392 16 17 18 19 16 H 0.000000 17 H 1.797063 0.000000 18 S 3.316334 3.590531 0.000000 19 O 3.545573 4.356192 1.407707 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5943720 0.5658949 0.5162978 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5888478008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000444 0.000014 0.000372 Rot= 1.000000 0.000043 0.000058 -0.000046 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) = -0.130075271368E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.10D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022450 -0.000032083 -0.000024821 2 6 -0.000007563 0.000002286 0.000033054 3 6 -0.000084636 0.000001545 0.000114004 4 6 -0.000113381 0.000001695 0.000068877 5 6 -0.000101273 -0.000037803 0.000029007 6 6 -0.000029906 -0.000044113 -0.000011047 7 1 0.000010663 0.000000468 -0.000003859 8 1 0.000002779 0.000003078 0.000002544 9 1 -0.000011560 -0.000005833 0.000003414 10 1 -0.000000228 -0.000005972 -0.000002615 11 8 -0.000208330 -0.000122502 -0.000149506 12 6 -0.000138938 0.000024036 0.000065879 13 1 -0.000012895 0.000001014 0.000003783 14 1 -0.000013507 0.000004132 0.000006971 15 6 -0.000173706 0.000041658 0.000199794 16 1 -0.000023696 0.000001801 0.000020237 17 1 -0.000013688 0.000004384 0.000020247 18 16 0.000479727 0.000091373 -0.000336145 19 8 0.000417688 0.000070835 -0.000039817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479727 RMS 0.000116100 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 = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030169992 at pt 143 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 10.50142 # 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 -2.724481 -1.197068 -0.541993 2 6 0 -1.622294 -1.544791 0.149707 3 6 0 -0.799051 -0.552043 0.862066 4 6 0 -1.199505 0.874661 0.737538 5 6 0 -2.430368 1.164665 -0.017978 6 6 0 -3.146195 0.196452 -0.621315 7 1 0 -3.336439 -1.934056 -1.060090 8 1 0 -1.298838 -2.583122 0.221799 9 1 0 -2.730980 2.211653 -0.068995 10 1 0 -4.053540 0.413496 -1.182056 11 8 0 3.182765 -0.984315 -0.237543 12 6 0 -0.484417 1.879327 1.270760 13 1 0 -0.760582 2.919874 1.178187 14 1 0 0.434441 1.738366 1.821937 15 6 0 0.260805 -0.949358 1.586329 16 1 0 0.888970 -0.277538 2.152961 17 1 0 0.563121 -1.981764 1.684849 18 16 0 2.287421 -0.110183 -0.883473 19 8 0 2.005564 1.268766 -0.865349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468749 1.473340 0.000000 4 C 2.873120 2.525479 1.487062 0.000000 5 C 2.436981 2.832358 2.526412 1.473069 0.000000 6 C 1.458093 2.438991 2.875717 2.469018 1.346796 7 H 1.089067 2.133876 3.470299 3.960662 3.392496 8 H 2.130020 1.089933 2.187467 3.497444 3.922214 9 H 3.441388 3.922740 3.498177 2.187112 1.090484 10 H 2.184032 3.394030 3.962625 3.470307 2.134015 11 O 5.918911 4.853111 4.153415 4.859101 6.014448 12 C 4.215231 3.778374 2.485475 1.343514 2.440966 13 H 4.874949 4.661925 3.486491 2.137690 2.701806 14 H 4.917695 4.219672 2.772874 2.142822 3.452760 15 C 3.674650 2.442230 1.343768 2.485960 3.779591 16 H 4.600581 3.453318 2.142704 2.773573 4.220300 17 H 4.047580 2.706224 2.139296 3.487608 4.664827 18 S 5.139756 4.290854 3.573298 3.969414 4.963048 19 O 5.343990 4.701892 3.763665 3.605140 4.517341 6 7 8 9 10 6 C 0.000000 7 H 2.183525 0.000000 8 H 3.442325 2.493260 0.000000 9 H 2.130374 4.305317 5.012530 0.000000 10 H 1.088492 2.457664 4.305684 2.494281 0.000000 11 O 6.449591 6.639172 4.780370 6.724210 7.430349 12 C 3.673837 5.301771 4.655862 2.636746 4.572046 13 H 4.043066 5.933427 5.611360 2.437111 4.764058 14 H 4.600862 6.001024 4.923409 3.717461 5.560686 15 C 4.218320 4.573109 2.638866 4.656487 5.304235 16 H 4.919739 5.560740 3.719087 4.923129 6.002356 17 H 4.880783 4.769018 2.443162 5.613539 5.938853 18 S 5.448572 5.914855 4.494253 5.589154 6.369551 19 O 5.267830 6.231612 5.190184 4.894698 6.127360 11 12 13 14 15 11 O 0.000000 12 C 4.891181 0.000000 13 H 5.726863 1.080544 0.000000 14 H 4.382663 1.080724 1.799571 0.000000 15 C 3.444645 2.942175 4.022532 2.703612 0.000000 16 H 3.387557 2.704909 3.727552 2.092855 1.080280 17 H 3.398974 4.022043 5.102445 3.724878 1.080261 18 S 1.408181 4.035090 4.766760 3.764294 3.303227 19 O 2.618457 3.337027 3.814939 3.148088 3.738313 16 17 18 19 16 H 0.000000 17 H 1.797134 0.000000 18 S 3.347179 3.615564 0.000000 19 O 3.570439 4.376082 1.407576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5863006 0.5632815 0.5144469 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3114063400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000438 0.000004 0.000366 Rot= 1.000000 0.000048 0.000057 -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) = -0.130605751187E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-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 0.000021183 -0.000031577 -0.000021470 2 6 -0.000008121 0.000000859 0.000033434 3 6 -0.000078873 -0.000001230 0.000110233 4 6 -0.000104522 -0.000000117 0.000062414 5 6 -0.000093705 -0.000036828 0.000025754 6 6 -0.000027565 -0.000042692 -0.000010186 7 1 0.000010132 0.000000463 -0.000003307 8 1 0.000002478 0.000002797 0.000002686 9 1 -0.000010662 -0.000005571 0.000003008 10 1 -0.000000150 -0.000005717 -0.000002390 11 8 -0.000210784 -0.000107653 -0.000152728 12 6 -0.000124980 0.000021485 0.000054172 13 1 -0.000011429 0.000000816 0.000002626 14 1 -0.000012128 0.000003790 0.000005789 15 6 -0.000169411 0.000037914 0.000190815 16 1 -0.000023183 0.000001292 0.000019046 17 1 -0.000013614 0.000004059 0.000019538 18 16 0.000453885 0.000092419 -0.000310231 19 8 0.000401449 0.000065488 -0.000029202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453885 RMS 0.000110336 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 = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032583761 at pt 286 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 10.77069 # 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 -2.723446 -1.199096 -0.543443 2 6 0 -1.622905 -1.545185 0.151675 3 6 0 -0.804604 -0.551485 0.868408 4 6 0 -1.205810 0.874788 0.741325 5 6 0 -2.435913 1.162778 -0.016242 6 6 0 -3.148184 0.193559 -0.622159 7 1 0 -3.331843 -1.936752 -1.064734 8 1 0 -1.297239 -2.582849 0.223524 9 1 0 -2.738864 2.209104 -0.066690 10 1 0 -4.054846 0.409099 -1.184589 11 8 0 3.176537 -0.993305 -0.242159 12 6 0 -0.491968 1.880667 1.273876 13 1 0 -0.768835 2.920871 1.179815 14 1 0 0.426404 1.741047 1.826187 15 6 0 0.251191 -0.947592 1.599151 16 1 0 0.875861 -0.274816 2.168503 17 1 0 0.554185 -1.979634 1.699376 18 16 0 2.296321 -0.106857 -0.891841 19 8 0 2.023716 1.273719 -0.866689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468740 1.473351 0.000000 4 C 2.873124 2.525455 1.487067 0.000000 5 C 2.437020 2.832357 2.526355 1.473092 0.000000 6 C 1.458111 2.438961 2.875630 2.469004 1.346793 7 H 1.089049 2.133880 3.470294 3.960634 3.392509 8 H 2.130041 1.089939 2.187465 3.497389 3.922217 9 H 3.441418 3.922720 3.498088 2.187131 1.090468 10 H 2.184030 3.393989 3.962523 3.470305 2.134013 11 O 5.911254 4.847094 4.156688 4.864358 6.016588 12 C 4.215102 3.778203 2.485459 1.343493 2.441043 13 H 4.874859 4.661777 3.486475 2.137680 2.701961 14 H 4.917433 4.219358 2.772801 2.142768 3.452796 15 C 3.674565 2.442241 1.343722 2.485917 3.779376 16 H 4.600430 3.453298 2.142605 2.773406 4.219909 17 H 4.047510 2.706260 2.139258 3.487573 4.664631 18 S 5.149021 4.303260 3.593314 3.986951 4.977217 19 O 5.362355 4.720289 3.786994 3.629696 4.541350 6 7 8 9 10 6 C 0.000000 7 H 2.183536 0.000000 8 H 3.442328 2.493323 0.000000 9 H 2.130378 4.305327 5.012516 0.000000 10 H 1.088494 2.457665 4.305686 2.494298 0.000000 11 O 6.446328 6.627649 4.770554 6.728906 7.426157 12 C 3.673795 5.301573 4.655607 2.636955 4.572052 13 H 4.043098 5.933255 5.611117 2.437499 4.764165 14 H 4.600739 6.000671 4.922962 3.717658 5.560617 15 C 4.218080 4.573057 2.638949 4.656198 5.303939 16 H 4.919361 5.560632 3.719183 4.922619 6.001902 17 H 4.880556 4.768999 2.443313 5.613259 5.938557 18 S 5.459452 5.920695 4.504248 5.603359 6.378811 19 O 5.289149 6.247268 5.204846 4.919056 6.147970 11 12 13 14 15 11 O 0.000000 12 C 4.900613 0.000000 13 H 5.736614 1.080522 0.000000 14 H 4.395222 1.080716 1.799549 0.000000 15 C 3.456901 2.942301 4.022599 2.703891 0.000000 16 H 3.408905 2.705073 3.727592 2.093537 1.080279 17 H 3.408685 4.022115 5.102477 3.725034 1.080260 18 S 1.408069 4.051560 4.780593 3.781404 3.330831 19 O 2.618861 3.358432 3.834009 3.165657 3.762504 16 17 18 19 16 H 0.000000 17 H 1.797209 0.000000 18 S 3.378109 3.640980 0.000000 19 O 3.595542 4.396421 1.407457 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5783875 0.5607312 0.5126219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0395668435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000431 -0.000004 0.000359 Rot= 1.000000 0.000054 0.000056 -0.000043 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) = -0.131108822486E-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=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019908 -0.000031130 -0.000018176 2 6 -0.000008367 -0.000000383 0.000033524 3 6 -0.000073047 -0.000003351 0.000105865 4 6 -0.000096162 -0.000001491 0.000056286 5 6 -0.000086737 -0.000035837 0.000022742 6 6 -0.000025566 -0.000041472 -0.000009195 7 1 0.000009589 0.000000421 -0.000002767 8 1 0.000002222 0.000002550 0.000002792 9 1 -0.000009841 -0.000005331 0.000002630 10 1 -0.000000106 -0.000005500 -0.000002154 11 8 -0.000212463 -0.000093614 -0.000155829 12 6 -0.000112468 0.000019250 0.000043625 13 1 -0.000010134 0.000000602 0.000001621 14 1 -0.000010897 0.000003492 0.000004722 15 6 -0.000163854 0.000034925 0.000180728 16 1 -0.000022516 0.000000891 0.000017755 17 1 -0.000013390 0.000003834 0.000018687 18 16 0.000427217 0.000092857 -0.000283298 19 8 0.000386611 0.000059284 -0.000019559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427217 RMS 0.000104643 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 = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035182491 at pt 286 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.03996 # 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 -2.722442 -1.201202 -0.544758 2 6 0 -1.623552 -1.545670 0.153756 3 6 0 -0.810144 -0.551016 0.874744 4 6 0 -1.211948 0.874843 0.744914 5 6 0 -2.441336 1.160827 -0.014614 6 6 0 -3.150141 0.190596 -0.622966 7 1 0 -3.327324 -1.939524 -1.069150 8 1 0 -1.295722 -2.582670 0.225435 9 1 0 -2.746573 2.206496 -0.064564 10 1 0 -4.056145 0.404631 -1.187032 11 8 0 3.169914 -1.002283 -0.247108 12 6 0 -0.499148 1.881945 1.276499 13 1 0 -0.776593 2.921823 1.180780 14 1 0 0.418797 1.743666 1.829839 15 6 0 0.241502 -0.945925 1.612012 16 1 0 0.862651 -0.272202 2.184087 17 1 0 0.545069 -1.977621 1.714060 18 16 0 2.305048 -0.103363 -0.900034 19 8 0 2.042143 1.278833 -0.867636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.468726 1.473361 0.000000 4 C 2.873118 2.525424 1.487070 0.000000 5 C 2.437059 2.832357 2.526293 1.473114 0.000000 6 C 1.458131 2.438932 2.875536 2.468984 1.346790 7 H 1.089031 2.133884 3.470284 3.960594 3.392521 8 H 2.130066 1.089945 2.187465 3.497324 3.922222 9 H 3.441450 3.922701 3.497989 2.187150 1.090453 10 H 2.184028 3.393949 3.962411 3.470298 2.134011 11 O 5.903221 4.840793 4.159694 4.869130 6.018241 12 C 4.214950 3.778012 2.485442 1.343473 2.441122 13 H 4.874745 4.661609 3.486458 2.137671 2.702118 14 H 4.917147 4.219025 2.772736 2.142719 3.452835 15 C 3.674477 2.442259 1.343680 2.485875 3.779145 16 H 4.600274 3.453283 2.142512 2.773246 4.219501 17 H 4.047432 2.706297 2.139218 3.487536 4.664417 18 S 5.158209 4.315625 3.613121 4.003998 4.991022 19 O 5.381087 4.739027 3.810482 3.654126 4.565431 6 7 8 9 10 6 C 0.000000 7 H 2.183548 0.000000 8 H 3.442333 2.493390 0.000000 9 H 2.130383 4.305339 5.012502 0.000000 10 H 1.088496 2.457669 4.305689 2.494320 0.000000 11 O 6.442617 6.615759 4.760548 6.733082 7.421509 12 C 3.673743 5.301346 4.655324 2.637176 4.572053 13 H 4.043121 5.933052 5.610848 2.437908 4.764268 14 H 4.600608 6.000287 4.922485 3.717868 5.560542 15 C 4.217825 4.573006 2.639050 4.655884 5.303623 16 H 4.918966 5.560522 3.719294 4.922080 6.001424 17 H 4.880310 4.768976 2.443480 5.612953 5.938234 18 S 5.470124 5.926525 4.514331 5.617146 6.387894 19 O 5.310738 6.263354 5.219899 4.943408 6.168903 11 12 13 14 15 11 O 0.000000 12 C 4.909396 0.000000 13 H 5.745640 1.080501 0.000000 14 H 4.407106 1.080708 1.799524 0.000000 15 C 3.469164 2.942444 4.022679 2.704215 0.000000 16 H 3.430333 2.705284 3.727671 2.094330 1.080277 17 H 3.418665 4.022200 5.102521 3.725228 1.080261 18 S 1.407965 4.067217 4.793541 3.797586 3.358349 19 O 2.619239 3.379234 3.852362 3.182403 3.786887 16 17 18 19 16 H 0.000000 17 H 1.797287 0.000000 18 S 3.408932 3.666586 0.000000 19 O 3.620763 4.417112 1.407350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5706583 0.5582470 0.5108217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7735578515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000424 -0.000012 0.000351 Rot= 1.000000 0.000059 0.000055 -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) = -0.131584956631E-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=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018610 -0.000030722 -0.000014933 2 6 -0.000008319 -0.000001451 0.000033323 3 6 -0.000067183 -0.000004839 0.000100885 4 6 -0.000088260 -0.000002449 0.000050457 5 6 -0.000080317 -0.000034823 0.000019935 6 6 -0.000023874 -0.000040424 -0.000008093 7 1 0.000009031 0.000000345 -0.000002239 8 1 0.000002011 0.000002338 0.000002863 9 1 -0.000009086 -0.000005112 0.000002277 10 1 -0.000000093 -0.000005318 -0.000001905 11 8 -0.000213414 -0.000080228 -0.000158763 12 6 -0.000101284 0.000017323 0.000034147 13 1 -0.000009002 0.000000382 0.000000760 14 1 -0.000009802 0.000003238 0.000003756 15 6 -0.000157025 0.000032606 0.000169654 16 1 -0.000021689 0.000000596 0.000016388 17 1 -0.000013013 0.000003689 0.000017704 18 16 0.000399789 0.000092835 -0.000255557 19 8 0.000372922 0.000052013 -0.000010658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399789 RMS 0.000099016 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 = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038030343 at pt 286 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.30923 # 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 -2.721472 -1.203398 -0.545922 2 6 0 -1.624217 -1.546239 0.155943 3 6 0 -0.815643 -0.550617 0.881037 4 6 0 -1.217929 0.874841 0.748296 5 6 0 -2.446655 1.158808 -0.013098 6 6 0 -3.152081 0.187545 -0.623723 7 1 0 -3.322891 -1.942394 -1.073303 8 1 0 -1.294255 -2.582576 0.227525 9 1 0 -2.754136 2.203822 -0.062621 10 1 0 -4.057463 0.400062 -1.189363 11 8 0 3.162883 -1.011277 -0.252419 12 6 0 -0.505995 1.883180 1.278643 13 1 0 -0.783919 2.922742 1.181119 14 1 0 0.411586 1.746251 1.832908 15 6 0 0.231805 -0.944315 1.624827 16 1 0 0.849419 -0.269640 2.199600 17 1 0 0.535863 -1.975677 1.728802 18 16 0 2.313562 -0.099712 -0.908005 19 8 0 2.060912 1.284103 -0.868176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.468708 1.473369 0.000000 4 C 2.873103 2.525387 1.487072 0.000000 5 C 2.437097 2.832359 2.526225 1.473135 0.000000 6 C 1.458150 2.438904 2.875436 2.468958 1.346788 7 H 1.089014 2.133888 3.470272 3.960543 3.392532 8 H 2.130093 1.089951 2.187466 3.497250 3.922228 9 H 3.441482 3.922684 3.497882 2.187169 1.090437 10 H 2.184027 3.393910 3.962291 3.470287 2.134010 11 O 5.894802 4.834177 4.162403 4.873437 6.019424 12 C 4.214777 3.777802 2.485425 1.343453 2.441204 13 H 4.874609 4.661424 3.486441 2.137662 2.702278 14 H 4.916839 4.218671 2.772678 2.142675 3.452878 15 C 3.674387 2.442284 1.343640 2.485833 3.778899 16 H 4.600114 3.453275 2.142425 2.773093 4.219076 17 H 4.047346 2.706335 2.139175 3.487496 4.664185 18 S 5.167281 4.327878 3.632617 4.020512 5.004438 19 O 5.400250 4.758133 3.834124 3.678488 4.589665 6 7 8 9 10 6 C 0.000000 7 H 2.183561 0.000000 8 H 3.442341 2.493461 0.000000 9 H 2.130392 4.305354 5.012489 0.000000 10 H 1.088499 2.457675 4.305696 2.494346 0.000000 11 O 6.438464 6.603491 4.750307 6.736766 7.416411 12 C 3.673683 5.301092 4.655017 2.637412 4.572048 13 H 4.043136 5.932819 5.610553 2.438337 4.764367 14 H 4.600469 5.999873 4.921980 3.718090 5.560463 15 C 4.217555 4.572957 2.639169 4.655545 5.303286 16 H 4.918554 5.560411 3.719421 4.921511 6.000922 17 H 4.880044 4.768950 2.443664 5.612620 5.937884 18 S 5.480565 5.932318 4.524421 5.630498 6.396788 19 O 5.332682 6.279944 5.235352 4.967846 6.190251 11 12 13 14 15 11 O 0.000000 12 C 4.917591 0.000000 13 H 5.754024 1.080482 0.000000 14 H 4.418392 1.080700 1.799497 0.000000 15 C 3.481344 2.942604 4.022772 2.704581 0.000000 16 H 3.451744 2.705539 3.727787 2.095227 1.080276 17 H 3.428781 4.022299 5.102576 3.725456 1.080263 18 S 1.407867 4.082057 4.805628 3.812833 3.385602 19 O 2.619594 3.399520 3.870118 3.198392 3.811370 16 17 18 19 16 H 0.000000 17 H 1.797367 0.000000 18 S 3.439447 3.692181 0.000000 19 O 3.645968 4.438044 1.407254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5631402 0.5558323 0.5090455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5136650711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000417 -0.000018 0.000342 Rot= 1.000000 0.000064 0.000054 -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) = -0.132034538760E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-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=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017286 -0.000030335 -0.000011763 2 6 -0.000007994 -0.000002352 0.000032847 3 6 -0.000061329 -0.000005732 0.000095340 4 6 -0.000080803 -0.000003025 0.000044879 5 6 -0.000074393 -0.000033784 0.000017316 6 6 -0.000022460 -0.000039520 -0.000006890 7 1 0.000008457 0.000000237 -0.000001728 8 1 0.000001840 0.000002160 0.000002897 9 1 -0.000008390 -0.000004914 0.000001945 10 1 -0.000000108 -0.000005167 -0.000001647 11 8 -0.000213701 -0.000067356 -0.000161498 12 6 -0.000091315 0.000015700 0.000025654 13 1 -0.000008021 0.000000167 0.000000027 14 1 -0.000008832 0.000003024 0.000002880 15 6 -0.000148994 0.000030869 0.000157789 16 1 -0.000020709 0.000000399 0.000014966 17 1 -0.000012494 0.000003614 0.000016615 18 16 0.000371824 0.000092521 -0.000227331 19 8 0.000360136 0.000043496 -0.000002300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371824 RMS 0.000093487 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 = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041196371 at pt 286 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.57849 # 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 -2.720538 -1.205697 -0.546920 2 6 0 -1.624880 -1.546887 0.158227 3 6 0 -0.821072 -0.550264 0.887250 4 6 0 -1.223759 0.874794 0.751458 5 6 0 -2.451889 1.156714 -0.011694 6 6 0 -3.154022 0.184390 -0.624417 7 1 0 -3.318552 -1.945388 -1.077157 8 1 0 -1.292809 -2.582558 0.229785 9 1 0 -2.761583 2.201075 -0.060866 10 1 0 -4.058828 0.395362 -1.191561 11 8 0 3.155435 -1.020314 -0.258125 12 6 0 -0.512542 1.884393 1.280320 13 1 0 -0.790878 2.923643 1.180867 14 1 0 0.404735 1.748835 1.835407 15 6 0 0.222172 -0.942718 1.637511 16 1 0 0.836249 -0.267076 2.214928 17 1 0 0.526665 -1.973752 1.743502 18 16 0 2.321823 -0.095917 -0.915709 19 8 0 2.080084 1.289520 -0.868281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468686 1.473377 0.000000 4 C 2.873078 2.525343 1.487074 0.000000 5 C 2.437135 2.832362 2.526152 1.473154 0.000000 6 C 1.458169 2.438878 2.875328 2.468928 1.346787 7 H 1.088997 2.133893 3.470255 3.960481 3.392544 8 H 2.130124 1.089958 2.187468 3.497170 3.922237 9 H 3.441516 3.922667 3.497768 2.187189 1.090421 10 H 2.184027 3.393871 3.962163 3.470273 2.134009 11 O 5.885985 4.827219 4.164785 4.877298 6.020155 12 C 4.214583 3.777575 2.485408 1.343434 2.441287 13 H 4.874452 4.661222 3.486424 2.137653 2.702442 14 H 4.916510 4.218300 2.772627 2.142635 3.452925 15 C 3.674295 2.442316 1.343603 2.485791 3.778637 16 H 4.599950 3.453272 2.142343 2.772948 4.218634 17 H 4.047254 2.706373 2.139130 3.487455 4.663937 18 S 5.176197 4.339945 3.651696 4.036444 5.017435 19 O 5.419904 4.777624 3.857902 3.702828 4.614126 6 7 8 9 10 6 C 0.000000 7 H 2.183575 0.000000 8 H 3.442351 2.493536 0.000000 9 H 2.130403 4.305371 5.012477 0.000000 10 H 1.088501 2.457683 4.305705 2.494376 0.000000 11 O 6.433874 6.590833 4.739782 6.739983 7.410873 12 C 3.673615 5.300812 4.654685 2.637660 4.572040 13 H 4.043143 5.932560 5.610235 2.438787 4.764463 14 H 4.600323 5.999431 4.921447 3.718325 5.560379 15 C 4.217272 4.572909 2.639306 4.655182 5.302931 16 H 4.918126 5.560298 3.719561 4.920915 6.000397 17 H 4.879762 4.768922 2.443863 5.612263 5.937511 18 S 5.490747 5.938050 4.534435 5.643399 6.405479 19 O 5.355059 6.297105 5.251205 4.992454 6.212107 11 12 13 14 15 11 O 0.000000 12 C 4.925260 0.000000 13 H 5.761847 1.080464 0.000000 14 H 4.429154 1.080692 1.799468 0.000000 15 C 3.493348 2.942779 4.022877 2.704986 0.000000 16 H 3.473036 2.705836 3.727936 2.096220 1.080274 17 H 3.438893 4.022408 5.102641 3.725716 1.080268 18 S 1.407777 4.096071 4.816875 3.827136 3.412409 19 O 2.619925 3.419367 3.887389 3.213672 3.835847 16 17 18 19 16 H 0.000000 17 H 1.797450 0.000000 18 S 3.469454 3.717561 0.000000 19 O 3.671007 4.459088 1.407169 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5558621 0.5534912 0.5072931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2602585266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 0.000052 -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) = -0.132458012560E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015953 -0.000029945 -0.000008694 2 6 -0.000007414 -0.000003095 0.000032115 3 6 -0.000055552 -0.000006083 0.000089285 4 6 -0.000073778 -0.000003255 0.000039551 5 6 -0.000068929 -0.000032715 0.000014882 6 6 -0.000021296 -0.000038737 -0.000005605 7 1 0.000007868 0.000000101 -0.000001241 8 1 0.000001705 0.000002013 0.000002902 9 1 -0.000007750 -0.000004735 0.000001635 10 1 -0.000000144 -0.000005044 -0.000001380 11 8 -0.000213362 -0.000054925 -0.000163977 12 6 -0.000082449 0.000014365 0.000018050 13 1 -0.000007172 -0.000000034 -0.000000593 14 1 -0.000007977 0.000002851 0.000002088 15 6 -0.000139910 0.000029629 0.000145388 16 1 -0.000019596 0.000000289 0.000013527 17 1 -0.000011848 0.000003590 0.000015449 18 16 0.000343635 0.000092183 -0.000199058 19 8 0.000348014 0.000033547 0.000005677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348014 RMS 0.000088116 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044753088 at pt 286 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 11.84776 # 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 -2.719642 -1.208111 -0.547736 2 6 0 -1.625522 -1.547607 0.160599 3 6 0 -0.826400 -0.549937 0.893345 4 6 0 -1.229445 0.874716 0.754388 5 6 0 -2.457054 1.154543 -0.010405 6 6 0 -3.155982 0.181115 -0.625033 7 1 0 -3.314316 -1.948529 -1.080673 8 1 0 -1.291348 -2.582607 0.232207 9 1 0 -2.768943 2.198247 -0.059303 10 1 0 -4.060267 0.390502 -1.193599 11 8 0 3.147555 -1.029420 -0.264254 12 6 0 -0.518823 1.885606 1.281535 13 1 0 -0.797531 2.924541 1.180052 14 1 0 0.398216 1.751454 1.837341 15 6 0 0.212678 -0.941091 1.649978 16 1 0 0.823227 -0.264453 2.229957 17 1 0 0.517573 -1.971795 1.758060 18 16 0 2.329790 -0.091989 -0.923105 19 8 0 2.099709 1.295069 -0.867910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468658 1.473384 0.000000 4 C 2.873044 2.525295 1.487074 0.000000 5 C 2.437173 2.832368 2.526074 1.473172 0.000000 6 C 1.458189 2.438853 2.875215 2.468893 1.346785 7 H 1.088980 2.133898 3.470236 3.960411 3.392555 8 H 2.130158 1.089965 2.187470 3.497082 3.922247 9 H 3.441551 3.922651 3.497646 2.187209 1.090405 10 H 2.184028 3.393833 3.962027 3.470255 2.134010 11 O 5.876759 4.819884 4.166804 4.880727 6.020447 12 C 4.214371 3.777331 2.485389 1.343415 2.441373 13 H 4.874277 4.661005 3.486407 2.137644 2.702609 14 H 4.916163 4.217912 2.772582 2.142600 3.452975 15 C 3.674200 2.442353 1.343568 2.485750 3.778362 16 H 4.599782 3.453274 2.142266 2.772810 4.218177 17 H 4.047155 2.706413 2.139083 3.487414 4.663675 18 S 5.184920 4.351750 3.670251 4.051747 5.029984 19 O 5.440089 4.797498 3.881775 3.727172 4.638874 6 7 8 9 10 6 C 0.000000 7 H 2.183589 0.000000 8 H 3.442365 2.493613 0.000000 9 H 2.130416 4.305390 5.012467 0.000000 10 H 1.088504 2.457694 4.305718 2.494411 0.000000 11 O 6.428852 6.577772 4.728925 6.742758 7.404901 12 C 3.673540 5.300509 4.654332 2.637922 4.572028 13 H 4.043144 5.932276 5.609897 2.439256 4.764559 14 H 4.600171 5.998964 4.920890 3.718572 5.560293 15 C 4.216976 4.572862 2.639458 4.654798 5.302558 16 H 4.917683 5.560185 3.719714 4.920294 5.999851 17 H 4.879463 4.768890 2.444076 5.611884 5.937116 18 S 5.500648 5.943694 4.544289 5.655830 6.413953 19 O 5.377934 6.314893 5.267438 5.017305 6.234551 11 12 13 14 15 11 O 0.000000 12 C 4.932461 0.000000 13 H 5.769188 1.080446 0.000000 14 H 4.439462 1.080684 1.799437 0.000000 15 C 3.505081 2.942967 4.022992 2.705425 0.000000 16 H 3.494105 2.706170 3.728115 2.097299 1.080271 17 H 3.448860 4.022528 5.102715 3.726005 1.080275 18 S 1.407693 4.109248 4.827304 3.840484 3.438589 19 O 2.620235 3.438831 3.904270 3.228273 3.860189 16 17 18 19 16 H 0.000000 17 H 1.797535 0.000000 18 S 3.498754 3.742519 0.000000 19 O 3.695713 4.480098 1.407095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5488545 0.5512286 0.5055648 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0138198545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 0.000050 -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) = -0.132855987407E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014626 -0.000029534 -0.000005771 2 6 -0.000006601 -0.000003682 0.000031156 3 6 -0.000049917 -0.000005962 0.000082864 4 6 -0.000067182 -0.000003183 0.000034469 5 6 -0.000063902 -0.000031624 0.000012637 6 6 -0.000020343 -0.000038055 -0.000004271 7 1 0.000007270 -0.000000059 -0.000000787 8 1 0.000001604 0.000001901 0.000002874 9 1 -0.000007164 -0.000004575 0.000001352 10 1 -0.000000201 -0.000004945 -0.000001106 11 8 -0.000212517 -0.000042793 -0.000166219 12 6 -0.000074578 0.000013312 0.000011239 13 1 -0.000006446 -0.000000213 -0.000001115 14 1 -0.000007225 0.000002712 0.000001370 15 6 -0.000129997 0.000028811 0.000132736 16 1 -0.000018369 0.000000253 0.000012091 17 1 -0.000011089 0.000003611 0.000014228 18 16 0.000315693 0.000091996 -0.000171143 19 8 0.000336340 0.000022030 0.000013397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336340 RMS 0.000082983 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048819917 at pt 381 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 12.11702 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001432 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 -2.766349 -1.137517 -0.431963 2 6 0 -1.611771 -1.553276 0.144243 3 6 0 -0.632165 -0.603813 0.661531 4 6 0 -0.931696 0.813483 0.528611 5 6 0 -2.175294 1.197919 -0.124494 6 6 0 -3.057707 0.271814 -0.573638 7 1 0 -3.504885 -1.848041 -0.803848 8 1 0 -1.383615 -2.612399 0.255937 9 1 0 -2.373033 2.265324 -0.228868 10 1 0 -3.994802 0.554830 -1.047586 11 8 0 3.206043 -0.647688 -0.148292 12 6 0 0.011697 1.761583 0.853191 13 1 0 -0.093735 2.799216 0.556865 14 1 0 0.818513 1.592598 1.558341 15 6 0 0.594983 -1.038611 1.109899 16 1 0 1.197541 -0.469790 1.811274 17 1 0 0.850307 -2.090647 1.130633 18 16 0 1.929987 -0.169450 -0.579534 19 8 0 1.399423 1.190742 -0.523028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355699 0.000000 3 C 2.456686 1.459004 0.000000 4 C 2.845181 2.492346 1.454687 0.000000 5 C 2.428610 2.821144 2.499064 1.456322 0.000000 6 C 1.446091 2.436604 2.859304 2.455256 1.355748 7 H 1.090219 2.137673 3.456582 3.934521 3.392228 8 H 2.135517 1.089161 2.182567 3.466302 3.910244 9 H 3.431512 3.911577 3.472086 2.181529 1.090572 10 H 2.179938 3.397559 3.945993 3.454550 2.139222 11 O 5.999155 4.910905 3.922956 4.440056 5.689079 12 C 4.215915 3.758529 2.458940 1.376312 2.460998 13 H 4.859889 4.628053 3.446951 2.155485 2.713170 14 H 4.926061 4.219298 2.780820 2.174994 3.456962 15 C 3.699415 2.463155 1.376945 2.469594 3.768319 16 H 4.603302 3.441680 2.165108 2.797439 4.231367 17 H 4.053439 2.706208 2.151385 3.460049 4.641581 18 S 4.797343 3.870772 2.879850 3.222324 4.350873 19 O 4.773127 4.128216 2.958202 2.585031 3.596871 6 7 8 9 10 6 C 0.000000 7 H 2.178704 0.000000 8 H 3.436491 2.491420 0.000000 9 H 2.135820 4.304819 5.000617 0.000000 10 H 1.087598 2.464390 4.306833 2.495240 0.000000 11 O 6.345153 6.848880 5.008837 6.294300 7.355742 12 C 3.698174 5.304857 4.629829 2.666747 4.595784 13 H 4.055975 5.923216 5.571349 2.469335 4.778060 14 H 4.616806 6.009136 4.922157 3.719226 5.570980 15 C 4.230090 4.596360 2.668503 4.638686 5.316006 16 H 4.934057 5.554390 3.697595 4.938828 6.015260 17 H 4.874253 4.771664 2.455143 5.586829 5.934499 18 S 5.007180 5.692611 4.200710 4.956518 5.987218 19 O 4.551154 5.776270 4.776606 3.933533 5.456850 11 12 13 14 15 11 O 0.000000 12 C 4.124488 0.000000 13 H 4.823580 1.084255 0.000000 14 H 3.692124 1.084779 1.814133 0.000000 15 C 2.924637 2.871795 3.938159 2.678494 0.000000 16 H 2.811695 2.702438 3.731935 2.112127 1.085615 17 H 3.044219 3.952204 5.013102 3.708132 1.082774 18 S 1.429335 3.075943 3.768267 2.985079 2.322038 19 O 2.604635 2.036080 2.445993 2.197963 2.878123 16 17 18 19 16 H 0.000000 17 H 1.791932 0.000000 18 S 2.518460 2.789512 0.000000 19 O 2.871774 3.715325 1.461100 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253072 0.6935969 0.5934087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6749996557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= 0.021084 -0.003764 -0.017987 Rot= 0.999996 -0.000237 -0.001390 0.002337 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392892062479E-02 A.U. after 18 cycles NFock= 17 Conv=0.62D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=5.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.31D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.64D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.92D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159823 0.000282760 0.000023465 2 6 0.000262731 0.000154558 0.000264591 3 6 -0.000430246 0.000336115 -0.000504510 4 6 -0.000252565 -0.000755855 -0.000517422 5 6 0.000490297 -0.000011938 0.000201961 6 6 -0.000017891 -0.000254809 0.000094635 7 1 0.000009637 0.000003363 0.000001904 8 1 0.000003771 0.000009043 0.000014568 9 1 0.000025445 -0.000005256 0.000007828 10 1 0.000003881 0.000012885 0.000022917 11 8 -0.000125317 0.000383323 0.000177343 12 6 0.002672509 -0.000529806 -0.001936977 13 1 0.000149807 -0.000077810 -0.000180192 14 1 -0.000200035 0.000040568 0.000064695 15 6 0.001701593 0.000545719 -0.001687268 16 1 -0.000115198 -0.000117511 0.000043615 17 1 0.000040138 0.000012117 -0.000086534 18 16 -0.001733518 -0.001057271 0.001907745 19 8 -0.002325216 0.001029806 0.002087634 ------------------------------------------------------------------- Cartesian Forces: Max 0.002672509 RMS 0.000818896 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 = 0.000005808 at pt 31 Maximum DWI gradient std dev = 0.076501114 at pt 38 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.26921 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766921 -1.136097 -0.431600 2 6 0 -1.610742 -1.552133 0.145753 3 6 0 -0.633327 -0.602085 0.658431 4 6 0 -0.931378 0.809739 0.525374 5 6 0 -2.172615 1.197430 -0.123377 6 6 0 -3.057598 0.270815 -0.572808 7 1 0 -3.504270 -1.848012 -0.803339 8 1 0 -1.383205 -2.611298 0.257242 9 1 0 -2.370716 2.264681 -0.227807 10 1 0 -3.994474 0.556053 -1.045692 11 8 0 3.205494 -0.645621 -0.147250 12 6 0 0.029167 1.755929 0.837564 13 1 0 -0.075687 2.792371 0.535107 14 1 0 0.814707 1.591726 1.568407 15 6 0 0.605858 -1.034125 1.096326 16 1 0 1.193242 -0.473909 1.817685 17 1 0 0.855913 -2.087618 1.119864 18 16 0 1.924594 -0.171717 -0.573978 19 8 0 1.386474 1.195235 -0.510670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357634 0.000000 3 C 2.454701 1.456286 0.000000 4 C 2.841001 2.486782 1.449064 0.000000 5 C 2.427663 2.819260 2.493769 1.453221 0.000000 6 C 1.443549 2.435747 2.855695 2.453009 1.357865 7 H 1.090275 2.138637 3.454189 3.930508 3.392695 8 H 2.136678 1.089052 2.181790 3.461147 3.908254 9 H 3.429839 3.909626 3.467316 2.180786 1.090492 10 H 2.178845 3.397965 3.942414 3.451834 2.140374 11 O 5.999263 4.909556 3.922699 4.436688 5.685196 12 C 4.218139 3.756485 2.455854 1.383975 2.466409 13 H 4.859024 4.624143 3.442165 2.159428 2.715611 14 H 4.926368 4.217891 2.781667 2.179045 3.455676 15 C 3.704132 2.466828 1.383471 2.467573 3.766620 16 H 4.602246 3.438060 2.167177 2.798542 4.229668 17 H 4.054301 2.705554 2.153500 3.455793 4.637798 18 S 4.791723 3.862922 2.871761 3.213784 4.343354 19 O 4.763617 4.118522 2.945633 2.567963 3.580100 6 7 8 9 10 6 C 0.000000 7 H 2.177635 0.000000 8 H 3.434989 2.491256 0.000000 9 H 2.136898 4.304699 4.998562 0.000000 10 H 1.087528 2.465475 4.306794 2.494982 0.000000 11 O 6.344073 6.848148 5.008359 6.290505 7.354641 12 C 3.704434 5.307178 4.626472 2.674561 4.601743 13 H 4.059250 5.922818 5.566547 2.475409 4.780892 14 H 4.617830 6.009206 4.920914 3.718356 5.570849 15 C 4.231996 4.600467 2.673558 4.636318 5.317891 16 H 4.933428 5.551987 3.693440 4.938189 6.014329 17 H 4.872670 4.771511 2.456015 5.582997 5.933370 18 S 5.001807 5.686399 4.193330 4.950309 5.982268 19 O 4.539624 5.767702 4.769749 3.916657 5.445126 11 12 13 14 15 11 O 0.000000 12 C 4.101994 0.000000 13 H 4.801202 1.084751 0.000000 14 H 3.696628 1.085434 1.817156 0.000000 15 C 2.907838 2.860758 3.927027 2.676112 0.000000 16 H 2.817732 2.699609 3.731457 2.114776 1.085919 17 H 3.034050 3.941580 5.002410 3.706813 1.083018 18 S 1.430869 3.049740 3.743930 2.988544 2.296242 19 O 2.613361 1.993589 2.404664 2.192415 2.856894 16 17 18 19 16 H 0.000000 17 H 1.790196 0.000000 18 S 2.519176 2.771616 0.000000 19 O 2.871344 3.703681 1.470421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0384657 0.6959789 0.5946584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9914373774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= 0.000202 -0.000082 -0.000118 Rot= 1.000000 0.000028 -0.000004 0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.465656371125E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=8.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.24D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.02D-09 Max=6.00D-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 -0.000320998 0.000590919 0.000057953 2 6 0.000512781 0.000382883 0.000585692 3 6 -0.000812474 0.000668053 -0.001176840 4 6 -0.000321865 -0.001539835 -0.001154840 5 6 0.001012834 -0.000077572 0.000499936 6 6 -0.000021365 -0.000518628 0.000225905 7 1 0.000016856 0.000003561 0.000014813 8 1 0.000011473 0.000025912 0.000027243 9 1 0.000060728 -0.000016314 0.000023909 10 1 0.000011941 0.000031229 0.000041050 11 8 -0.000233704 0.000828821 0.000457633 12 6 0.006213736 -0.001642240 -0.004949171 13 1 0.000429915 -0.000162259 -0.000505928 14 1 -0.000301688 0.000064255 0.000185000 15 6 0.003915989 0.001438109 -0.004152975 16 1 -0.000219939 -0.000201507 0.000140260 17 1 0.000134172 0.000072784 -0.000248234 18 16 -0.004339157 -0.002416473 0.004607450 19 8 -0.005749235 0.002468303 0.005321145 ------------------------------------------------------------------- Cartesian Forces: Max 0.006213736 RMS 0.001985340 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 = 0.000005275 at pt 68 Maximum DWI gradient std dev = 0.037924676 at pt 20 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 0.53836 # 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 -2.767697 -1.134514 -0.431365 2 6 0 -1.609564 -1.550957 0.147354 3 6 0 -0.635125 -0.600258 0.655149 4 6 0 -0.931715 0.805628 0.522127 5 6 0 -2.169959 1.196996 -0.121947 6 6 0 -3.057595 0.269498 -0.572103 7 1 0 -3.503633 -1.848058 -0.802935 8 1 0 -1.382711 -2.610216 0.258189 9 1 0 -2.368575 2.264007 -0.226836 10 1 0 -3.993973 0.557220 -1.044343 11 8 0 3.205177 -0.643929 -0.146166 12 6 0 0.047196 1.750434 0.821995 13 1 0 -0.059724 2.786230 0.515830 14 1 0 0.809444 1.592225 1.579328 15 6 0 0.616979 -1.029548 1.083413 16 1 0 1.187469 -0.478729 1.825649 17 1 0 0.860716 -2.084694 1.110777 18 16 0 1.919609 -0.174355 -0.568808 19 8 0 1.373340 1.200842 -0.498435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360004 0.000000 3 C 2.452306 1.453003 0.000000 4 C 2.836217 2.480611 1.442975 0.000000 5 C 2.426721 2.817412 2.487913 1.449567 0.000000 6 C 1.440520 2.434844 2.851487 2.450334 1.360438 7 H 1.090326 2.139816 3.451283 3.925889 3.393345 8 H 2.138075 1.088933 2.180916 3.455583 3.906293 9 H 3.427985 3.907694 3.462190 2.179995 1.090396 10 H 2.177489 3.398523 3.938259 3.448617 2.141765 11 O 5.999770 4.908216 3.923255 4.434153 5.681696 12 C 4.221074 3.754888 2.453396 1.393143 2.472467 13 H 4.858244 4.620495 3.437847 2.164068 2.717630 14 H 4.926858 4.216841 2.783499 2.183585 3.453603 15 C 3.709664 2.470946 1.391210 2.466044 3.765291 16 H 4.600816 3.433620 2.169490 2.799944 4.227707 17 H 4.055419 2.704689 2.156082 3.451562 4.634014 18 S 4.786611 3.855255 2.864635 3.206331 4.336457 19 O 4.754638 4.109399 2.934050 2.551670 3.563246 6 7 8 9 10 6 C 0.000000 7 H 2.176299 0.000000 8 H 3.433274 2.491020 0.000000 9 H 2.138230 4.304571 4.996522 0.000000 10 H 1.087474 2.466591 4.306731 2.494667 0.000000 11 O 6.343349 6.847584 5.007844 6.287234 7.353723 12 C 3.711658 5.310173 4.623612 2.683236 4.608473 13 H 4.062606 5.922523 5.562221 2.480940 4.783403 14 H 4.618684 6.009439 4.920515 3.716627 5.570251 15 C 4.234471 4.605184 2.679229 4.634414 5.320344 16 H 4.932507 5.548960 3.688630 4.937686 6.013101 17 H 4.871084 4.771355 2.456836 5.579313 5.932306 18 S 4.996957 5.680463 4.186009 4.944803 5.977608 19 O 4.528357 5.759634 4.763661 3.899489 5.433260 11 12 13 14 15 11 O 0.000000 12 C 4.079602 0.000000 13 H 4.781611 1.085376 0.000000 14 H 3.703681 1.086096 1.819924 0.000000 15 C 2.891251 2.849789 3.916662 2.675195 0.000000 16 H 2.826037 2.697538 3.732435 2.119535 1.086174 17 H 3.025261 3.931084 4.992702 3.707008 1.083277 18 S 1.432414 3.024083 3.722803 2.994622 2.271131 19 O 2.623528 1.950447 2.365557 2.188209 2.837070 16 17 18 19 16 H 0.000000 17 H 1.787997 0.000000 18 S 2.522320 2.755297 0.000000 19 O 2.873477 3.694197 1.481394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0507899 0.6981932 0.5957843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2792894566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= 0.000142 -0.000070 -0.000059 Rot= 1.000000 0.000023 0.000005 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) = -0.612842139446E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-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=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.97D-08 Max=4.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.75D-09 Max=7.22D-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 -0.000596607 0.001045256 0.000066585 2 6 0.000863810 0.000714375 0.001052453 3 6 -0.001438545 0.001088767 -0.002079934 4 6 -0.000584332 -0.002619649 -0.002026799 5 6 0.001690180 -0.000182119 0.000985506 6 6 -0.000064461 -0.000969415 0.000379214 7 1 0.000036203 0.000000427 0.000015312 8 1 0.000024728 0.000049623 0.000040334 9 1 0.000103777 -0.000033110 0.000044683 10 1 0.000024808 0.000056464 0.000056172 11 8 -0.000224145 0.001246251 0.000860597 12 6 0.011208422 -0.003125694 -0.009091104 13 1 0.000737488 -0.000279589 -0.000872864 14 1 -0.000468863 0.000104907 0.000417905 15 6 0.006893222 0.002713574 -0.007357679 16 1 -0.000387200 -0.000326227 0.000335719 17 1 0.000221772 0.000136587 -0.000416181 18 16 -0.007514859 -0.004577486 0.007942530 19 8 -0.010525398 0.004957058 0.009647551 ------------------------------------------------------------------- Cartesian Forces: Max 0.011208422 RMS 0.003574848 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 = 0.000005498 at pt 68 Maximum DWI gradient std dev = 0.016083032 at pt 11 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.80757 # 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 -2.768651 -1.132808 -0.431251 2 6 0 -1.608261 -1.549765 0.149064 3 6 0 -0.637419 -0.598474 0.651746 4 6 0 -0.932582 0.801364 0.518817 5 6 0 -2.167314 1.196630 -0.120282 6 6 0 -3.057697 0.267904 -0.571475 7 1 0 -3.502898 -1.848176 -0.802757 8 1 0 -1.382199 -2.609179 0.258904 9 1 0 -2.366598 2.263328 -0.225966 10 1 0 -3.993389 0.558346 -1.043351 11 8 0 3.205050 -0.642520 -0.145060 12 6 0 0.065674 1.745092 0.806525 13 1 0 -0.045463 2.780727 0.498729 14 1 0 0.802873 1.593738 1.590635 15 6 0 0.628218 -1.024980 1.071110 16 1 0 1.180663 -0.484137 1.834455 17 1 0 0.864856 -2.081952 1.102884 18 16 0 1.914980 -0.177287 -0.563947 19 8 0 1.360073 1.207364 -0.486338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362763 0.000000 3 C 2.449601 1.449199 0.000000 4 C 2.831042 2.474079 1.436781 0.000000 5 C 2.425817 2.815630 2.481734 1.445422 0.000000 6 C 1.437082 2.433919 2.846863 2.447331 1.363411 7 H 1.090361 2.141182 3.447942 3.920860 3.394172 8 H 2.139681 1.088819 2.179898 3.449857 3.904404 9 H 3.426008 3.905816 3.456928 2.179092 1.090288 10 H 2.175925 3.399238 3.933716 3.444991 2.143365 11 O 6.000617 4.906890 3.924463 4.432329 5.678502 12 C 4.224665 3.753718 2.451653 1.403536 2.479116 13 H 4.857610 4.617116 3.434069 2.169162 2.719336 14 H 4.927257 4.215840 2.785991 2.188254 3.450644 15 C 3.715836 2.475360 1.399861 2.465088 3.764301 16 H 4.599052 3.428440 2.171933 2.801646 4.225508 17 H 4.056701 2.703573 2.158949 3.447525 4.630258 18 S 4.781948 3.847767 2.858329 3.199804 4.330082 19 O 4.746135 4.100793 2.923399 2.536029 3.546346 6 7 8 9 10 6 C 0.000000 7 H 2.174739 0.000000 8 H 3.431389 2.490705 0.000000 9 H 2.139792 4.304455 4.994543 0.000000 10 H 1.087447 2.467756 4.306669 2.494299 0.000000 11 O 6.342926 6.847098 5.007374 6.284407 7.352995 12 C 3.719733 5.313762 4.621245 2.692685 4.615885 13 H 4.066101 5.922370 5.558369 2.486072 4.785719 14 H 4.619151 6.009556 4.920626 3.714019 5.569026 15 C 4.237406 4.610331 2.685357 4.632958 5.323262 16 H 4.931304 5.545379 3.683263 4.937302 6.011601 17 H 4.869469 4.771100 2.457545 5.575805 5.931277 18 S 4.992571 5.674707 4.178824 4.939913 5.973257 19 O 4.517358 5.751950 4.758302 3.882129 5.421350 11 12 13 14 15 11 O 0.000000 12 C 4.057326 0.000000 13 H 4.764338 1.086107 0.000000 14 H 3.712674 1.086830 1.822327 0.000000 15 C 2.874962 2.838972 3.907028 2.675461 0.000000 16 H 2.835791 2.696164 3.734552 2.125967 1.086462 17 H 3.017588 3.920815 4.983907 3.708428 1.083604 18 S 1.433943 2.998945 3.704384 3.002589 2.246720 19 O 2.634860 1.906860 2.328381 2.184851 2.818619 16 17 18 19 16 H 0.000000 17 H 1.785481 0.000000 18 S 2.526996 2.740225 0.000000 19 O 2.877402 3.686525 1.493722 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623272 0.7002606 0.5967957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5434178923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= 0.000093 -0.000061 -0.000018 Rot= 1.000000 0.000016 0.000012 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.855717267115E-02 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.78D-07 Max=7.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.30D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.90D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-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 -0.001003391 0.001641136 0.000040348 2 6 0.001324498 0.001107964 0.001665992 3 6 -0.002324093 0.001483654 -0.003227607 4 6 -0.001059912 -0.003879417 -0.003134360 5 6 0.002491261 -0.000269310 0.001662375 6 6 -0.000153325 -0.001621921 0.000549266 7 1 0.000063780 -0.000006454 0.000008046 8 1 0.000039850 0.000075813 0.000047602 9 1 0.000151250 -0.000053185 0.000063552 10 1 0.000044400 0.000086794 0.000062720 11 8 -0.000092860 0.001625653 0.001371426 12 6 0.017442390 -0.004893596 -0.014130897 13 1 0.001042471 -0.000403141 -0.001227866 14 1 -0.000712227 0.000195634 0.000711797 15 6 0.010501118 0.004234356 -0.011007857 16 1 -0.000617845 -0.000496243 0.000604486 17 1 0.000307090 0.000203876 -0.000585138 18 16 -0.011016694 -0.007623945 0.011676068 19 8 -0.016427761 0.008592332 0.014850046 ------------------------------------------------------------------- Cartesian Forces: Max 0.017442390 RMS 0.005513355 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 = 0.000003954 at pt 69 Maximum DWI gradient std dev = 0.008322904 at pt 15 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.07680 # 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 -2.769749 -1.131025 -0.431220 2 6 0 -1.606868 -1.548583 0.150864 3 6 0 -0.639977 -0.596902 0.648244 4 6 0 -0.933777 0.797183 0.515421 5 6 0 -2.164698 1.196341 -0.118436 6 6 0 -3.057879 0.266110 -0.570890 7 1 0 -3.502080 -1.848353 -0.802751 8 1 0 -1.381710 -2.608216 0.259430 9 1 0 -2.364750 2.262668 -0.225198 10 1 0 -3.992738 0.559456 -1.042642 11 8 0 3.205071 -0.641300 -0.143931 12 6 0 0.084455 1.739820 0.791104 13 1 0 -0.032591 2.775741 0.483484 14 1 0 0.795268 1.596112 1.601733 15 6 0 0.639446 -1.020454 1.059328 16 1 0 1.173178 -0.489959 1.843537 17 1 0 0.868618 -2.079369 1.095683 18 16 0 1.910604 -0.180471 -0.559316 19 8 0 1.346713 1.214654 -0.474324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365822 0.000000 3 C 2.446725 1.444978 0.000000 4 C 2.825758 2.467503 1.430885 0.000000 5 C 2.424986 2.813948 2.475539 1.440926 0.000000 6 C 1.433357 2.432996 2.842064 2.444160 1.366681 7 H 1.090369 2.142679 3.444293 3.915689 3.395150 8 H 2.141434 1.088717 2.178699 3.444258 3.902628 9 H 3.423977 3.904028 3.451794 2.178038 1.090170 10 H 2.174227 3.400097 3.929029 3.441122 2.145114 11 O 6.001737 4.905591 3.926054 4.431031 5.675561 12 C 4.228748 3.752876 2.450609 1.414696 2.486226 13 H 4.857112 4.613975 3.430858 2.174362 2.720788 14 H 4.927425 4.214781 2.788974 2.192705 3.446766 15 C 3.722441 2.479950 1.409009 2.464684 3.763579 16 H 4.596973 3.422642 2.174325 2.803548 4.223075 17 H 4.058140 2.702304 2.161890 3.443818 4.626593 18 S 4.777622 3.840403 2.852557 3.193959 4.324127 19 O 4.738073 4.092674 2.913560 2.520816 3.529447 6 7 8 9 10 6 C 0.000000 7 H 2.173023 0.000000 8 H 3.429390 2.490299 0.000000 9 H 2.141535 4.304367 4.992668 0.000000 10 H 1.087458 2.468975 4.306623 2.493891 0.000000 11 O 6.342730 6.846671 5.006997 6.281922 7.352411 12 C 3.728420 5.317763 4.619279 2.702748 4.623786 13 H 4.069683 5.922331 5.554936 2.490871 4.787875 14 H 4.619084 6.009416 4.921116 3.710484 5.567080 15 C 4.240645 4.615733 2.691820 4.631856 5.326492 16 H 4.929801 5.541310 3.677480 4.936958 6.009824 17 H 4.867865 4.770789 2.458246 5.572493 5.930313 18 S 4.988526 5.669061 4.171765 4.935506 5.969133 19 O 4.506606 5.744621 4.753632 3.864629 5.409437 11 12 13 14 15 11 O 0.000000 12 C 4.035129 0.000000 13 H 4.748924 1.086951 0.000000 14 H 3.722969 1.087670 1.824105 0.000000 15 C 2.859025 2.828263 3.897990 2.676733 0.000000 16 H 2.846317 2.695338 3.737435 2.133770 1.086866 17 H 3.010598 3.910740 4.975848 3.710879 1.084040 18 S 1.435463 2.974218 3.688174 3.011703 2.222932 19 O 2.647115 1.862902 2.292787 2.181653 2.801432 16 17 18 19 16 H 0.000000 17 H 1.782769 0.000000 18 S 2.532446 2.725908 0.000000 19 O 2.882411 3.680228 1.507172 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0731785 0.7022168 0.5977103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7903056686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= 0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 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) = -0.120737906122E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-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=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.30D-04 Max=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.29D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.07D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-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 -0.001491536 0.002279080 0.000003212 2 6 0.001829556 0.001487111 0.002348008 3 6 -0.003225896 0.001653550 -0.004499253 4 6 -0.001585763 -0.004990256 -0.004392231 5 6 0.003304451 -0.000304555 0.002444499 6 6 -0.000270673 -0.002368190 0.000737524 7 1 0.000095203 -0.000016746 -0.000004097 8 1 0.000051209 0.000097828 0.000048697 9 1 0.000196977 -0.000071663 0.000078732 10 1 0.000069094 0.000119862 0.000061277 11 8 0.000102234 0.001992676 0.001933821 12 6 0.024131937 -0.006796325 -0.019516744 13 1 0.001313349 -0.000514889 -0.001528895 14 1 -0.000995476 0.000326703 0.000984110 15 6 0.014232418 0.005792464 -0.014660640 16 1 -0.000869947 -0.000685075 0.000870430 17 1 0.000398778 0.000268850 -0.000761639 18 16 -0.014561429 -0.011208765 0.015472396 19 8 -0.022724487 0.012938340 0.020380792 ------------------------------------------------------------------- Cartesian Forces: Max 0.024131937 RMS 0.007580611 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 = 0.000001734 at pt 25 Maximum DWI gradient std dev = 0.005499648 at pt 12 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.34605 # 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 -2.770948 -1.129224 -0.431222 2 6 0 -1.605436 -1.547441 0.152721 3 6 0 -0.642535 -0.595678 0.644666 4 6 0 -0.935060 0.793307 0.511920 5 6 0 -2.162138 1.196130 -0.116466 6 6 0 -3.058108 0.264208 -0.570308 7 1 0 -3.501203 -1.848578 -0.802854 8 1 0 -1.381282 -2.607348 0.259820 9 1 0 -2.362997 2.262045 -0.224507 10 1 0 -3.992030 0.560573 -1.042137 11 8 0 3.205182 -0.640169 -0.142776 12 6 0 0.103398 1.734499 0.775649 13 1 0 -0.020768 2.771120 0.469716 14 1 0 0.786953 1.599170 1.612074 15 6 0 0.650542 -1.015974 1.047927 16 1 0 1.165384 -0.496004 1.852354 17 1 0 0.872298 -2.076892 1.088687 18 16 0 1.906364 -0.183862 -0.554816 19 8 0 1.333301 1.222550 -0.462313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369056 0.000000 3 C 2.443839 1.440500 0.000000 4 C 2.820661 2.461204 1.425647 0.000000 5 C 2.424251 2.812393 2.469633 1.436264 0.000000 6 C 1.429496 2.432097 2.837350 2.441003 1.370114 7 H 1.090345 2.144234 3.440502 3.910662 3.396243 8 H 2.143260 1.088632 2.177308 3.439058 3.900996 9 H 3.421968 3.902356 3.447032 2.176814 1.090043 10 H 2.172481 3.401065 3.924454 3.437198 2.146929 11 O 6.003042 4.904336 3.927719 4.430021 5.672813 12 C 4.233121 3.752237 2.450163 1.426111 2.493665 13 H 4.856735 4.611033 3.428197 2.179325 2.722071 14 H 4.927256 4.213596 2.792252 2.196607 3.442009 15 C 3.729250 2.484610 1.418209 2.464738 3.763027 16 H 4.594605 3.416389 2.176468 2.805521 4.220422 17 H 4.059734 2.701022 2.164687 3.440530 4.623079 18 S 4.773493 3.833105 2.846970 3.188491 4.318476 19 O 4.730398 4.085008 2.904356 2.505761 3.512605 6 7 8 9 10 6 C 0.000000 7 H 2.171238 0.000000 8 H 3.427345 2.489794 0.000000 9 H 2.143388 4.304326 4.990925 0.000000 10 H 1.087505 2.470259 4.306603 2.493447 0.000000 11 O 6.342672 6.846281 5.006749 6.279661 7.351905 12 C 3.737442 5.321960 4.617575 2.713249 4.631952 13 H 4.073290 5.922371 5.551845 2.495424 4.789900 14 H 4.618377 6.008920 4.921852 3.706024 5.564369 15 C 4.244011 4.621212 2.698498 4.630973 5.329854 16 H 4.927991 5.536842 3.671437 4.936563 6.007774 17 H 4.866323 4.770489 2.459071 5.569379 5.929446 18 S 4.984675 5.663443 4.164797 4.931430 5.965126 19 O 4.496059 5.737614 4.749584 3.847040 5.397551 11 12 13 14 15 11 O 0.000000 12 C 4.012932 0.000000 13 H 4.734849 1.087932 0.000000 14 H 3.733895 1.088655 1.825065 0.000000 15 C 2.843447 2.817553 3.889353 2.678777 0.000000 16 H 2.856940 2.694857 3.740687 2.142591 1.087444 17 H 3.003835 3.900757 4.968291 3.714115 1.084613 18 S 1.436984 2.949734 3.673612 3.021207 2.199610 19 O 2.660032 1.818599 2.258373 2.177939 2.785313 16 17 18 19 16 H 0.000000 17 H 1.779970 0.000000 18 S 2.537902 2.711818 0.000000 19 O 2.887785 3.674839 1.521497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835079 0.7041056 0.5985521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0278939133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 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) = -0.166619510046E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-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=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.75D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.05D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-09 Max=1.24D-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 -0.001962226 0.002813335 -0.000003146 2 6 0.002263889 0.001764499 0.002975415 3 6 -0.003795547 0.001466066 -0.005712522 4 6 -0.001886695 -0.005611823 -0.005648021 5 6 0.003977797 -0.000279750 0.003192269 6 6 -0.000382829 -0.003027584 0.000948413 7 1 0.000124296 -0.000029101 -0.000016366 8 1 0.000053471 0.000110027 0.000046248 9 1 0.000234490 -0.000083804 0.000090862 10 1 0.000095530 0.000152252 0.000055882 11 8 0.000275323 0.002387920 0.002473309 12 6 0.030197353 -0.008669073 -0.024533787 13 1 0.001522074 -0.000602926 -0.001744626 14 1 -0.001260511 0.000470147 0.001146066 15 6 0.017446072 0.007171083 -0.017874174 16 1 -0.001085192 -0.000854415 0.001051075 17 1 0.000503821 0.000327802 -0.000950225 18 16 -0.017883250 -0.014767891 0.018989029 19 8 -0.028437866 0.017263234 0.025514300 ------------------------------------------------------------------- Cartesian Forces: Max 0.030197353 RMS 0.009483940 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004979 at pt 27 Maximum DWI gradient std dev = 0.004451472 at pt 25 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.61531 # 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 -2.772204 -1.127460 -0.431215 2 6 0 -1.604017 -1.546367 0.154602 3 6 0 -0.644867 -0.594871 0.641018 4 6 0 -0.936211 0.789883 0.508295 5 6 0 -2.159663 1.195987 -0.114419 6 6 0 -3.058358 0.262288 -0.569693 7 1 0 -3.500290 -1.848845 -0.803010 8 1 0 -1.380948 -2.606591 0.260126 9 1 0 -2.361314 2.261475 -0.223852 10 1 0 -3.991272 0.561719 -1.041757 11 8 0 3.205329 -0.639039 -0.141594 12 6 0 0.122370 1.729025 0.760086 13 1 0 -0.009726 2.766742 0.457096 14 1 0 0.778249 1.602725 1.621232 15 6 0 0.661426 -1.011524 1.036749 16 1 0 1.157598 -0.502111 1.860472 17 1 0 0.876149 -2.074457 1.081504 18 16 0 1.902143 -0.187424 -0.550344 19 8 0 1.319883 1.230907 -0.450244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372343 0.000000 3 C 2.441085 1.435937 0.000000 4 C 2.815982 2.455428 1.421281 0.000000 5 C 2.423628 2.810982 2.464237 1.431617 0.000000 6 C 1.425644 2.431243 2.832928 2.438016 1.373580 7 H 1.090293 2.145779 3.436730 3.906010 3.397417 8 H 2.145081 1.088563 2.175756 3.434445 3.899523 9 H 3.420045 3.900818 3.442804 2.175440 1.089909 10 H 2.170764 3.402100 3.920186 3.433383 2.148731 11 O 6.004443 4.903141 3.929178 4.429055 5.670203 12 C 4.237601 3.751694 2.450167 1.437351 2.501311 13 H 4.856459 4.608273 3.426029 2.183797 2.723257 14 H 4.926679 4.212241 2.795623 2.199708 3.436458 15 C 3.736064 2.489272 1.427097 2.465112 3.762557 16 H 4.591975 3.409836 2.178199 2.807431 4.217577 17 H 4.061478 2.699861 2.167186 3.437683 4.619761 18 S 4.769421 3.825811 2.841235 3.183096 4.313018 19 O 4.723075 4.077779 2.895610 2.490634 3.495888 6 7 8 9 10 6 C 0.000000 7 H 2.169476 0.000000 8 H 3.425313 2.489186 0.000000 9 H 2.145279 4.304349 4.989330 0.000000 10 H 1.087580 2.471616 4.306609 2.492970 0.000000 11 O 6.342668 6.845906 5.006653 6.277521 7.351407 12 C 3.746553 5.326170 4.616003 2.724027 4.640182 13 H 4.076855 5.922462 5.549032 2.499791 4.791805 14 H 4.616977 6.008010 4.922711 3.700695 5.560893 15 C 4.247358 4.626630 2.705305 4.630183 5.333187 16 H 4.925880 5.532066 3.665264 4.936047 6.005458 17 H 4.864892 4.770275 2.460146 5.566455 5.928697 18 S 4.980882 5.657777 4.157874 4.927552 5.961127 19 O 4.485698 5.730915 4.746104 3.829430 5.385728 11 12 13 14 15 11 O 0.000000 12 C 3.990663 0.000000 13 H 4.721690 1.089087 0.000000 14 H 3.744834 1.089818 1.825118 0.000000 15 C 2.828194 2.806730 3.880946 2.681337 0.000000 16 H 2.867092 2.694534 3.743997 2.152087 1.088213 17 H 2.996910 3.890754 4.961035 3.717870 1.085327 18 S 1.438516 2.925337 3.660229 3.030431 2.176553 19 O 2.673364 1.773994 2.224840 2.173161 2.770057 16 17 18 19 16 H 0.000000 17 H 1.777154 0.000000 18 S 2.542717 2.697496 0.000000 19 O 2.892939 3.669957 1.536461 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0934927 0.7059684 0.5993452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2636359374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= 0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 0.000019 0.000011 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) = -0.221534513370E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-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=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.28D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.56D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.93D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.16D-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 -0.002324608 0.003135536 0.000056076 2 6 0.002534430 0.001882212 0.003444323 3 6 -0.003812359 0.000951596 -0.006728560 4 6 -0.001765164 -0.005618345 -0.006762883 5 6 0.004406152 -0.000207780 0.003784412 6 6 -0.000459952 -0.003451703 0.001183494 7 1 0.000145702 -0.000041411 -0.000023964 8 1 0.000044145 0.000109898 0.000044451 9 1 0.000259561 -0.000087360 0.000102380 10 1 0.000119774 0.000180722 0.000051799 11 8 0.000347540 0.002844621 0.002928903 12 6 0.034733232 -0.010325525 -0.028550975 13 1 0.001649172 -0.000659992 -0.001860810 14 1 -0.001454023 0.000595302 0.001152417 15 6 0.019700879 0.008217570 -0.020370798 16 1 -0.001218926 -0.000974933 0.001100533 17 1 0.000621806 0.000377439 -0.001145364 18 16 -0.020798300 -0.017809373 0.021993015 19 8 -0.032729060 0.020881525 0.029601549 ------------------------------------------------------------------- Cartesian Forces: Max 0.034733232 RMS 0.010981711 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 = 0.000006904 at pt 28 Maximum DWI gradient std dev = 0.003712604 at pt 25 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.88458 # 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 -2.773482 -1.125775 -0.431158 2 6 0 -1.602650 -1.545386 0.156483 3 6 0 -0.646811 -0.594485 0.637282 4 6 0 -0.937060 0.786968 0.504518 5 6 0 -2.157289 1.195906 -0.112328 6 6 0 -3.058610 0.260420 -0.569014 7 1 0 -3.499368 -1.849149 -0.803172 8 1 0 -1.380739 -2.605954 0.260403 9 1 0 -2.359689 2.260966 -0.223187 10 1 0 -3.990466 0.562907 -1.041431 11 8 0 3.205460 -0.637832 -0.140377 12 6 0 0.141244 1.723342 0.744388 13 1 0 0.000687 2.762544 0.445388 14 1 0 0.769438 1.606612 1.628924 15 6 0 0.672075 -1.007089 1.025639 16 1 0 1.150063 -0.508175 1.867592 17 1 0 0.880361 -2.072011 1.073853 18 16 0 1.897836 -0.191140 -0.545806 19 8 0 1.306532 1.239608 -0.438097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375588 0.000000 3 C 2.438557 1.431436 0.000000 4 C 2.811854 2.450310 1.417845 0.000000 5 C 2.423129 2.809727 2.459463 1.427125 0.000000 6 C 1.421914 2.430453 2.828919 2.435302 1.376981 7 H 1.090218 2.147265 3.433099 3.901870 3.398647 8 H 2.146839 1.088507 2.174097 3.430505 3.898218 9 H 3.418258 3.899432 3.439179 2.173958 1.089774 10 H 2.169131 3.403169 3.916332 3.429788 2.150456 11 O 6.005863 4.902010 3.930220 4.427914 5.667668 12 C 4.242052 3.751185 2.450475 1.448128 2.509064 13 H 4.856272 4.605695 3.424284 2.187639 2.724382 14 H 4.925664 4.210699 2.798919 2.201873 3.430214 15 C 3.742754 2.493907 1.435452 2.465669 3.762108 16 H 4.589105 3.403106 2.179420 2.809173 4.214565 17 H 4.063372 2.698934 2.169316 3.435247 4.616668 18 S 4.765281 3.818455 2.835068 3.177501 4.307648 19 O 4.716100 4.071002 2.887193 2.475300 3.479381 6 7 8 9 10 6 C 0.000000 7 H 2.167805 0.000000 8 H 3.423344 2.488480 0.000000 9 H 2.147154 4.304450 4.987896 0.000000 10 H 1.087673 2.473046 4.306637 2.492461 0.000000 11 O 6.342646 6.845532 5.006731 6.275410 7.350852 12 C 3.755560 5.330262 4.614486 2.734942 4.648310 13 H 4.080310 5.922584 5.546470 2.503986 4.793572 14 H 4.614880 6.006670 4.923599 3.694581 5.556690 15 C 4.250589 4.631905 2.712195 4.629399 5.336380 16 H 4.923486 5.527061 3.659057 4.935368 6.002889 17 H 4.863613 4.770211 2.461579 5.563714 5.928083 18 S 4.977027 5.651994 4.150946 4.923761 5.957040 19 O 4.475535 5.724541 4.743171 3.811894 5.374023 11 12 13 14 15 11 O 0.000000 12 C 3.968296 0.000000 13 H 4.709167 1.090458 0.000000 14 H 3.755284 1.091173 1.824258 0.000000 15 C 2.813181 2.795736 3.872672 2.684189 0.000000 16 H 2.876354 2.694248 3.747177 2.161982 1.089162 17 H 2.989533 3.880663 4.953960 3.721918 1.086170 18 S 1.440065 2.900941 3.647724 3.038856 2.153532 19 O 2.686884 1.729210 2.192057 2.166965 2.755486 16 17 18 19 16 H 0.000000 17 H 1.774357 0.000000 18 S 2.546403 2.682578 0.000000 19 O 2.897487 3.665301 1.551863 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1032866 0.7078391 0.6001098 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5033687398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= 0.000019 -0.000034 -0.000032 Rot= 1.000000 0.000003 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.282781613010E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-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=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.62D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.06D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-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 -0.002532404 0.003214243 0.000194927 2 6 0.002611331 0.001828656 0.003707161 3 6 -0.003269422 0.000261864 -0.007500004 4 6 -0.001196093 -0.005120890 -0.007660804 5 6 0.004568627 -0.000110114 0.004160597 6 6 -0.000487551 -0.003582261 0.001439474 7 1 0.000156196 -0.000051504 -0.000023629 8 1 0.000023941 0.000098171 0.000047097 9 1 0.000270946 -0.000082850 0.000116046 10 1 0.000138724 0.000202989 0.000053355 11 8 0.000274951 0.003374301 0.003272093 12 6 0.037237422 -0.011561629 -0.031140663 13 1 0.001684485 -0.000680817 -0.001877992 14 1 -0.001546932 0.000681030 0.001013815 15 6 0.020875151 0.008863170 -0.022065703 16 1 -0.001254643 -0.001035884 0.001020232 17 1 0.000744636 0.000414095 -0.001332902 18 16 -0.023209315 -0.020075521 0.024375072 19 8 -0.035090051 0.023362951 0.032201826 ------------------------------------------------------------------- Cartesian Forces: Max 0.037237422 RMS 0.011941263 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 = 0.000007640 at pt 19 Maximum DWI gradient std dev = 0.003115800 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.15384 # 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 -2.774760 -1.124193 -0.431015 2 6 0 -1.601358 -1.544518 0.158348 3 6 0 -0.648265 -0.594484 0.633409 4 6 0 -0.937487 0.784546 0.500542 5 6 0 -2.155013 1.195880 -0.110211 6 6 0 -3.058849 0.258652 -0.568237 7 1 0 -3.498461 -1.849482 -0.803294 8 1 0 -1.380683 -2.605448 0.260701 9 1 0 -2.358110 2.260524 -0.222461 10 1 0 -3.989615 0.564147 -1.041093 11 8 0 3.205529 -0.636474 -0.139114 12 6 0 0.159891 1.717461 0.728584 13 1 0 0.010520 2.758519 0.434445 14 1 0 0.760742 1.610700 1.635013 15 6 0 0.682521 -1.002652 1.014433 16 1 0 1.142949 -0.514148 1.873532 17 1 0 0.885078 -2.069518 1.065525 18 16 0 1.893343 -0.195016 -0.541110 19 8 0 1.293355 1.248560 -0.425893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378730 0.000000 3 C 2.436302 1.427106 0.000000 4 C 2.808319 2.445886 1.415283 0.000000 5 C 2.422754 2.808637 2.455333 1.422879 0.000000 6 C 1.418378 2.429739 2.825369 2.432906 1.380255 7 H 1.090127 2.148664 3.429686 3.898291 3.399918 8 H 2.148497 1.088459 2.172400 3.427244 3.897082 9 H 3.416635 3.898210 3.436154 2.172422 1.089640 10 H 2.167616 3.404248 3.912927 3.426471 2.152067 11 O 6.007240 4.900937 3.930685 4.426402 5.665135 12 C 4.246392 3.750690 2.450972 1.458277 2.516824 13 H 4.856157 4.603315 3.422895 2.190812 2.725440 14 H 4.924214 4.208973 2.802025 2.203074 3.423376 15 C 3.749251 2.498520 1.443181 2.466289 3.761643 16 H 4.586015 3.396283 2.180094 2.810679 4.211411 17 H 4.065426 2.698325 2.171081 3.433166 4.613819 18 S 4.760954 3.810949 2.828223 3.171463 4.302261 19 O 4.709516 4.064725 2.879031 2.459725 3.463187 6 7 8 9 10 6 C 0.000000 7 H 2.166273 0.000000 8 H 3.421469 2.487680 0.000000 9 H 2.148974 4.304638 4.986631 0.000000 10 H 1.087771 2.474547 4.306684 2.491919 0.000000 11 O 6.342541 6.845144 5.007000 6.273247 7.350180 12 C 3.764327 5.334160 4.613005 2.745858 4.656210 13 H 4.083593 5.922720 5.544165 2.507974 4.795160 14 H 4.612116 6.004914 4.924462 3.687780 5.551820 15 C 4.253655 4.637010 2.719168 4.628570 5.339373 16 H 4.920830 5.521883 3.652872 4.934512 6.000081 17 H 4.862522 4.770357 2.463460 5.561155 5.927619 18 S 4.973003 5.646020 4.143951 4.919967 5.952774 19 O 4.465631 5.718548 4.740809 3.794556 5.362524 11 12 13 14 15 11 O 0.000000 12 C 3.945861 0.000000 13 H 4.697130 1.092077 0.000000 14 H 3.764877 1.092717 1.822549 0.000000 15 C 2.798271 2.784576 3.864502 2.687163 0.000000 16 H 2.884431 2.693953 3.750162 2.172084 1.090267 17 H 2.981487 3.870482 4.947025 3.726094 1.087126 18 S 1.441637 2.876552 3.635946 3.046130 2.130276 19 O 2.700372 1.684466 2.160051 2.159202 2.741461 16 17 18 19 16 H 0.000000 17 H 1.771595 0.000000 18 S 2.548614 2.666764 0.000000 19 O 2.901227 3.660692 1.567538 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130145 0.7097457 0.6008619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7512715755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= 0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 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) = -0.347212901347E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-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=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.86D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.02D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.43D-06 Max=6.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.87D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.32D-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 -0.002580921 0.003077113 0.000410081 2 6 0.002517851 0.001627248 0.003764979 3 6 -0.002300691 -0.000433730 -0.008048436 4 6 -0.000289256 -0.004339098 -0.008321725 5 6 0.004504341 -0.000007302 0.004314371 6 6 -0.000464757 -0.003437229 0.001709530 7 1 0.000154654 -0.000057577 -0.000013610 8 1 -0.000004263 0.000077568 0.000056700 9 1 0.000269546 -0.000072362 0.000134029 10 1 0.000150463 0.000217792 0.000063216 11 8 0.000050308 0.003969179 0.003504028 12 6 0.037536242 -0.012174292 -0.032047405 13 1 0.001625680 -0.000661090 -0.001804664 14 1 -0.001535776 0.000718889 0.000777086 15 6 0.021065746 0.009098016 -0.022990638 16 1 -0.001199078 -0.001041764 0.000840548 17 1 0.000859779 0.000434399 -0.001496157 18 16 -0.025068215 -0.021518611 0.026091771 19 8 -0.035291650 0.024522851 0.033056297 ------------------------------------------------------------------- Cartesian Forces: Max 0.037536242 RMS 0.012316980 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 = 0.000007775 at pt 29 Maximum DWI gradient std dev = 0.002776798 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.42311 # 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 -2.776026 -1.122723 -0.430748 2 6 0 -1.600145 -1.543779 0.160196 3 6 0 -0.649159 -0.594815 0.629310 4 6 0 -0.937404 0.782554 0.496297 5 6 0 -2.152816 1.195901 -0.108070 6 6 0 -3.059065 0.257016 -0.567324 7 1 0 -3.497595 -1.849832 -0.803323 8 1 0 -1.380805 -2.605080 0.261082 9 1 0 -2.356569 2.260153 -0.221610 10 1 0 -3.988723 0.565454 -1.040670 11 8 0 3.205487 -0.634884 -0.137782 12 6 0 0.178157 1.711450 0.712762 13 1 0 0.019747 2.754706 0.424181 14 1 0 0.752316 1.614892 1.639478 15 6 0 0.692853 -0.998189 1.002938 16 1 0 1.136372 -0.520037 1.878183 17 1 0 0.890426 -2.066959 1.056327 18 16 0 1.888555 -0.199092 -0.536155 19 8 0 1.280501 1.257700 -0.413704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381738 0.000000 3 C 2.434333 1.423016 0.000000 4 C 2.805356 2.442132 1.413479 0.000000 5 C 2.422505 2.807714 2.451812 1.418922 0.000000 6 C 1.415077 2.429114 2.822268 2.430828 1.383369 7 H 1.090028 2.149966 3.426528 3.895259 3.401220 8 H 2.150036 1.088416 2.170729 3.424616 3.896118 9 H 3.415191 3.897159 3.433680 2.170880 1.089513 10 H 2.166236 3.405326 3.909955 3.423441 2.153547 11 O 6.008521 4.899897 3.930436 4.424334 5.662514 12 C 4.250571 3.750227 2.451587 1.467714 2.524478 13 H 4.856100 4.601164 3.421813 2.193336 2.726388 14 H 4.922355 4.207084 2.804885 2.203363 3.416031 15 C 3.755541 2.503142 1.450277 2.466874 3.761144 16 H 4.582712 3.389403 2.180228 2.811921 4.208135 17 H 4.067658 2.698094 2.172526 3.431372 4.611225 18 S 4.756314 3.803172 2.820442 3.164748 4.296736 19 O 4.703416 4.059036 2.871111 2.443966 3.447448 6 7 8 9 10 6 C 0.000000 7 H 2.164904 0.000000 8 H 3.419709 2.486797 0.000000 9 H 2.150716 4.304916 4.985539 0.000000 10 H 1.087867 2.476115 4.306749 2.491343 0.000000 11 O 6.342287 6.844732 5.007479 6.270944 7.349332 12 C 3.772745 5.337827 4.611596 2.756622 4.663767 13 H 4.086639 5.922856 5.542153 2.511674 4.796503 14 H 4.608734 6.002777 4.925277 3.680378 5.546348 15 C 4.256542 4.641953 2.726262 4.627665 5.342141 16 H 4.917927 5.516563 3.646725 4.933480 5.997049 17 H 4.861643 4.770761 2.465862 5.558776 5.927317 18 S 4.968697 5.639763 4.136796 4.916085 5.948232 19 O 4.456098 5.713035 4.739089 3.777577 5.351357 11 12 13 14 15 11 O 0.000000 12 C 3.923447 0.000000 13 H 4.685517 1.093963 0.000000 14 H 3.773353 1.094434 1.820104 0.000000 15 C 2.783266 2.773313 3.856456 2.690152 0.000000 16 H 2.891115 2.693681 3.752987 2.182293 1.091509 17 H 2.972582 3.860277 4.940257 3.730304 1.088188 18 S 1.443235 2.852267 3.624860 3.052041 2.106435 19 O 2.713592 1.640115 2.128986 2.149912 2.727865 16 17 18 19 16 H 0.000000 17 H 1.768871 0.000000 18 S 2.549081 2.649753 0.000000 19 O 2.904112 3.656024 1.583340 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1227786 0.7117148 0.6016148 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0101997026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= 0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 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) = -0.411593586126E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.62D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-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 -0.002487173 0.002777018 0.000690409 2 6 0.002301017 0.001317155 0.003642025 3 6 -0.001079706 -0.001011708 -0.008422415 4 6 0.000789465 -0.003484072 -0.008750961 5 6 0.004271198 0.000083904 0.004265539 6 6 -0.000397782 -0.003071903 0.001985233 7 1 0.000141146 -0.000058399 0.000007109 8 1 -0.000036665 0.000051400 0.000074556 9 1 0.000257088 -0.000058266 0.000157757 10 1 0.000153939 0.000224516 0.000082800 11 8 -0.000309192 0.004611184 0.003643686 12 6 0.035628060 -0.011982843 -0.031118775 13 1 0.001476232 -0.000598405 -0.001651838 14 1 -0.001434365 0.000709981 0.000500989 15 6 0.020442917 0.008938156 -0.023209435 16 1 -0.001070818 -0.001004727 0.000600081 17 1 0.000953775 0.000435103 -0.001620005 18 16 -0.026337035 -0.022205165 0.027105721 19 8 -0.033262100 0.024327069 0.032017525 ------------------------------------------------------------------- Cartesian Forces: Max 0.035628060 RMS 0.012109739 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= -0.0010669384 Current lowest Hessian eigenvalue = 0.0002138519 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007736 at pt 29 Maximum DWI gradient std dev = 0.002568367 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.69236 # 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 -2.777276 -1.121367 -0.430306 2 6 0 -1.599007 -1.543182 0.162034 3 6 0 -0.649420 -0.595429 0.624841 4 6 0 -0.936736 0.780905 0.491668 5 6 0 -2.150663 1.195965 -0.105893 6 6 0 -3.059247 0.255532 -0.566219 7 1 0 -3.496802 -1.850185 -0.803187 8 1 0 -1.381136 -2.604866 0.261622 9 1 0 -2.355051 2.259854 -0.220547 10 1 0 -3.987794 0.566846 -1.040072 11 8 0 3.205282 -0.632954 -0.136340 12 6 0 0.195825 1.705456 0.697090 13 1 0 0.028265 2.751194 0.414565 14 1 0 0.744252 1.619134 1.642404 15 6 0 0.703213 -0.993675 0.990905 16 1 0 1.130412 -0.525912 1.881464 17 1 0 0.896538 -2.064326 1.046028 18 16 0 1.883329 -0.203447 -0.530817 19 8 0 1.268203 1.266982 -0.401662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384598 0.000000 3 C 2.432636 1.419204 0.000000 4 C 2.802902 2.438983 1.412297 0.000000 5 C 2.422378 2.806963 2.448836 1.415264 0.000000 6 C 1.412030 2.428585 2.819579 2.429031 1.386304 7 H 1.089924 2.151169 3.423633 3.892713 3.402549 8 H 2.151450 1.088374 2.169141 3.422551 3.895325 9 H 3.413931 3.896287 3.431691 2.169368 1.089393 10 H 2.165001 3.406403 3.907373 3.420673 2.154885 11 O 6.009655 4.898850 3.929316 4.421505 5.659683 12 C 4.254560 3.749848 2.452291 1.476377 2.531871 13 H 4.856088 4.599288 3.421017 2.195270 2.727149 14 H 4.920125 4.205069 2.807499 2.202850 3.408248 15 C 3.761642 2.507828 1.456783 2.467348 3.760599 16 H 4.579178 3.382455 2.179847 2.812900 4.204748 17 H 4.070091 2.698292 2.173716 3.429803 4.608889 18 S 4.751202 3.794943 2.811407 3.157086 4.290922 19 O 4.697970 4.054093 2.863487 2.428182 3.432370 6 7 8 9 10 6 C 0.000000 7 H 2.163712 0.000000 8 H 3.418077 2.485840 0.000000 9 H 2.152368 4.305285 4.984625 0.000000 10 H 1.087959 2.477746 4.306835 2.490732 0.000000 11 O 6.341807 6.844287 5.008197 6.268391 7.348237 12 C 3.780704 5.341246 4.610348 2.767018 4.670850 13 H 4.089376 5.922981 5.540503 2.514951 4.797507 14 H 4.604784 6.000303 4.926054 3.672436 5.540330 15 C 4.259255 4.646774 2.733551 4.626667 5.344684 16 H 4.914778 5.511094 3.640578 4.932280 5.993790 17 H 4.860999 4.771466 2.468861 5.556579 5.927190 18 S 4.963967 5.633094 4.129347 4.912025 5.943297 19 O 4.447126 5.708172 4.738159 3.761192 5.340717 11 12 13 14 15 11 O 0.000000 12 C 3.901229 0.000000 13 H 4.674332 1.096114 0.000000 14 H 3.780542 1.096286 1.817082 0.000000 15 C 2.767878 2.762078 3.848606 2.693122 0.000000 16 H 2.896218 2.693547 3.755788 2.192599 1.092884 17 H 2.962620 3.850196 4.933748 3.734533 1.089361 18 S 1.444869 2.828310 3.614542 3.056500 2.081531 19 O 2.726248 1.596718 2.099180 2.139332 2.714595 16 17 18 19 16 H 0.000000 17 H 1.766173 0.000000 18 S 2.547542 2.631172 0.000000 19 O 2.906221 3.651240 1.599132 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1326658 0.7137762 0.6023804 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2819192438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= 0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 0.000004 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) = -0.472779834225E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.61D-08 Max=3.90D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.48D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-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 -0.002274668 0.002368656 0.001023530 2 6 0.002011546 0.000939609 0.003365864 3 6 0.000237218 -0.001408257 -0.008668466 4 6 0.001871930 -0.002705073 -0.008953206 5 6 0.003918942 0.000150287 0.004038228 6 6 -0.000295945 -0.002550273 0.002256690 7 1 0.000116135 -0.000053215 0.000039654 8 1 -0.000069290 0.000022837 0.000100996 9 1 0.000235216 -0.000042588 0.000188027 10 1 0.000148295 0.000222714 0.000112888 11 8 -0.000772690 0.005277898 0.003718266 12 6 0.031599751 -0.010853932 -0.028280951 13 1 0.001244314 -0.000492859 -0.001430992 14 1 -0.001265146 0.000660917 0.000240891 15 6 0.019156884 0.008400110 -0.022763343 16 1 -0.000891744 -0.000938906 0.000334790 17 1 0.001013336 0.000412980 -0.001691488 18 16 -0.026960230 -0.022233551 0.027345948 19 8 -0.029023852 0.022822647 0.029022674 ------------------------------------------------------------------- Cartesian Forces: Max 0.031599751 RMS 0.011348033 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 = 0.000007639 at pt 29 Maximum DWI gradient std dev = 0.002597083 at pt 36 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.96159 # 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 -2.778510 -1.120120 -0.429609 2 6 0 -1.597922 -1.542750 0.163873 3 6 0 -0.648941 -0.596290 0.619767 4 6 0 -0.935394 0.779495 0.486481 5 6 0 -2.148509 1.196065 -0.103658 6 6 0 -3.059382 0.254219 -0.564838 7 1 0 -3.496133 -1.850518 -0.802762 8 1 0 -1.381717 -2.604824 0.262433 9 1 0 -2.353545 2.259628 -0.219132 10 1 0 -3.986839 0.568348 -1.039162 11 8 0 3.204836 -0.630519 -0.134714 12 6 0 0.212544 1.699731 0.681872 13 1 0 0.035878 2.748136 0.405626 14 1 0 0.736577 1.623408 1.643966 15 6 0 0.713800 -0.989081 0.977993 16 1 0 1.125140 -0.531923 1.883271 17 1 0 0.903578 -2.061634 1.034307 18 16 0 1.877468 -0.208225 -0.524931 19 8 0 1.256842 1.276370 -0.390002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387308 0.000000 3 C 2.431183 1.415694 0.000000 4 C 2.800863 2.436358 1.411597 0.000000 5 C 2.422366 2.806389 2.446341 1.411893 0.000000 6 C 1.409249 2.428164 2.817247 2.427450 1.389046 7 H 1.089820 2.152280 3.420991 3.890566 3.403895 8 H 2.152742 1.088330 2.167685 3.420968 3.894708 9 H 3.412857 3.895605 3.430116 2.167910 1.089285 10 H 2.163917 3.407484 3.905124 3.418112 2.156073 11 O 6.010582 4.897735 3.927087 4.417638 5.656472 12 C 4.258328 3.749639 2.453106 1.484174 2.538762 13 H 4.856109 4.597765 3.420529 2.196691 2.727607 14 H 4.917570 4.202989 2.809930 2.201692 3.400079 15 C 3.767591 2.512648 1.462762 2.467648 3.760006 16 H 4.575355 3.375377 2.178979 2.813652 4.201262 17 H 4.072747 2.698963 2.174716 3.428402 4.606821 18 S 4.745394 3.785993 2.800655 3.148132 4.284622 19 O 4.693484 4.050172 2.856309 2.412676 3.418312 6 7 8 9 10 6 C 0.000000 7 H 2.162701 0.000000 8 H 3.416587 2.484829 0.000000 9 H 2.153923 4.305744 4.983899 0.000000 10 H 1.088043 2.479433 4.306952 2.490086 0.000000 11 O 6.340993 6.843805 5.009199 6.265434 7.346802 12 C 3.788046 5.344408 4.609425 2.776708 4.677265 13 H 4.091705 5.923083 5.539338 2.517598 4.798034 14 H 4.600304 5.997539 4.926840 3.663982 5.533804 15 C 4.261810 4.651526 2.741139 4.625562 5.347009 16 H 4.911362 5.505418 3.634332 4.930933 5.990287 17 H 4.860606 4.772510 2.472533 5.554571 5.927247 18 S 4.958622 5.625824 4.121398 4.907675 5.937810 19 O 4.439048 5.704259 4.738284 3.745782 5.330937 11 12 13 14 15 11 O 0.000000 12 C 3.879521 0.000000 13 H 4.663643 1.098488 0.000000 14 H 3.786316 1.098208 1.813692 0.000000 15 C 2.751717 2.751119 3.841090 2.696134 0.000000 16 H 2.899504 2.693783 3.758818 2.203111 1.094405 17 H 2.951354 3.840521 4.927680 3.738864 1.090668 18 S 1.446550 2.805110 3.605199 3.059514 2.054907 19 O 2.737897 1.555219 2.071200 2.127941 2.701588 16 17 18 19 16 H 0.000000 17 H 1.763475 0.000000 18 S 2.543662 2.610519 0.000000 19 O 2.907755 3.646330 1.614746 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1427433 0.7159676 0.6031703 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5668249066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= 0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000011 -0.000002 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) = -0.527882133902E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-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=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.22D-08 Max=3.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.40D-09 Max=7.19D-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 -0.001966571 0.001899932 0.001397952 2 6 0.001696175 0.000532762 0.002956720 3 6 0.001520566 -0.001605750 -0.008816017 4 6 0.002809808 -0.002082508 -0.008916977 5 6 0.003479259 0.000181906 0.003650231 6 6 -0.000171714 -0.001934801 0.002510767 7 1 0.000079933 -0.000041797 0.000085879 8 1 -0.000098132 -0.000005281 0.000135335 9 1 0.000204952 -0.000026928 0.000224836 10 1 0.000132275 0.000211644 0.000154043 11 8 -0.001300262 0.005943046 0.003758239 12 6 0.025664468 -0.008745073 -0.023600762 13 1 0.000944428 -0.000349856 -0.001154865 14 1 -0.001053673 0.000581310 0.000041267 15 6 0.017297944 0.007483354 -0.021638058 16 1 -0.000683887 -0.000857962 0.000075507 17 1 0.001024544 0.000364077 -0.001697970 18 16 -0.026841502 -0.021679379 0.026678979 19 8 -0.022738611 0.020131305 0.024154893 ------------------------------------------------------------------- Cartesian Forces: Max 0.026841502 RMS 0.010100570 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 = 0.000007336 at pt 29 Maximum DWI gradient std dev = 0.002963506 at pt 36 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 3.23073 # 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 -2.779728 -1.118980 -0.428518 2 6 0 -1.596857 -1.542519 0.165718 3 6 0 -0.647536 -0.597381 0.613714 4 6 0 -0.933244 0.778209 0.480481 5 6 0 -2.146298 1.196189 -0.101342 6 6 0 -3.059453 0.253109 -0.563045 7 1 0 -3.495684 -1.850791 -0.801815 8 1 0 -1.382606 -2.604994 0.263697 9 1 0 -2.352046 2.259484 -0.217139 10 1 0 -3.985894 0.569989 -1.037704 11 8 0 3.204034 -0.627311 -0.132776 12 6 0 0.227688 1.694720 0.667660 13 1 0 0.042219 2.745789 0.397510 14 1 0 0.729275 1.627731 1.644438 15 6 0 0.724830 -0.984425 0.963779 16 1 0 1.120657 -0.538330 1.883425 17 1 0 0.911721 -2.058962 1.020732 18 16 0 1.870691 -0.213648 -0.518296 19 8 0 1.247100 1.285809 -0.379147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389850 0.000000 3 C 2.429929 1.412514 0.000000 4 C 2.799126 2.434181 1.411251 0.000000 5 C 2.422455 2.806016 2.444277 1.408803 0.000000 6 C 1.406759 2.427871 2.815215 2.425992 1.391554 7 H 1.089720 2.153298 3.418582 3.888704 3.405230 8 H 2.153915 1.088282 2.166414 3.419793 3.894287 9 H 3.411981 3.895140 3.428900 2.166529 1.089191 10 H 2.162998 3.408578 3.903148 3.415686 2.157085 11 O 6.011208 4.896454 3.923358 4.412329 5.652628 12 C 4.261814 3.749749 2.454109 1.490903 2.544741 13 H 4.856146 4.596725 3.420423 2.197677 2.727585 14 H 4.914740 4.200951 2.812317 2.200103 3.391592 15 C 3.773397 2.517658 1.468242 2.467725 3.759380 16 H 4.571131 3.368056 2.177650 2.814256 4.197720 17 H 4.075621 2.700134 2.175583 3.427142 4.605055 18 S 4.738574 3.775932 2.787501 3.137418 4.277580 19 O 4.690500 4.047766 2.849881 2.398024 3.405930 6 7 8 9 10 6 C 0.000000 7 H 2.161875 0.000000 8 H 3.415270 2.483795 0.000000 9 H 2.155370 4.306288 4.983389 0.000000 10 H 1.088121 2.481154 4.307118 2.489414 0.000000 11 O 6.339680 6.843299 5.010558 6.261847 7.344896 12 C 3.794492 5.347289 4.609096 2.785113 4.682687 13 H 4.093469 5.923149 5.538855 2.519284 4.797879 14 H 4.595327 5.994543 4.927723 3.655013 5.526800 15 C 4.264209 4.656248 2.749117 4.624357 5.349117 16 H 4.907638 5.499425 3.627802 4.929483 5.986504 17 H 4.860477 4.773911 2.476931 5.552789 5.927492 18 S 4.952392 5.617704 4.112662 4.902916 5.931565 19 O 4.432458 5.701834 4.739931 3.732043 5.322624 11 12 13 14 15 11 O 0.000000 12 C 3.858907 0.000000 13 H 4.653609 1.100966 0.000000 14 H 3.790533 1.100079 1.810229 0.000000 15 C 2.734304 2.740921 3.834203 2.699384 0.000000 16 H 2.900594 2.694808 3.762501 2.214072 1.096097 17 H 2.938521 3.831799 4.922405 3.743528 1.092154 18 S 1.448291 2.783491 3.597260 3.061197 2.025745 19 O 2.747783 1.517305 2.046088 2.116589 2.688898 16 17 18 19 16 H 0.000000 17 H 1.760743 0.000000 18 S 2.536973 2.587163 0.000000 19 O 2.909072 3.641377 1.629907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1530155 0.7183360 0.6039944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8623426731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= 0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 -0.000011 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574611797458E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-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=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.78D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.09D-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 -0.001588791 0.001413753 0.001799427 2 6 0.001399364 0.000133564 0.002425212 3 6 0.002645991 -0.001615633 -0.008865426 4 6 0.003479127 -0.001634315 -0.008609690 5 6 0.002969387 0.000173274 0.003113870 6 6 -0.000044728 -0.001291606 0.002727263 7 1 0.000032697 -0.000024752 0.000148501 8 1 -0.000118749 -0.000030178 0.000174900 9 1 0.000166682 -0.000012640 0.000266327 10 1 0.000103829 0.000189960 0.000206485 11 8 -0.001838544 0.006570458 0.003795729 12 6 0.018358893 -0.005806712 -0.017483361 13 1 0.000603990 -0.000184522 -0.000843491 14 1 -0.000826572 0.000483388 -0.000069946 15 6 0.014891056 0.006160824 -0.019744551 16 1 -0.000470599 -0.000774524 -0.000148038 17 1 0.000971229 0.000283059 -0.001624576 18 16 -0.025823551 -0.020556419 0.024885462 19 8 -0.014910709 0.016523022 0.017845904 ------------------------------------------------------------------- Cartesian Forces: Max 0.025823551 RMS 0.008518957 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 = 0.000006455 at pt 29 Maximum DWI gradient std dev = 0.003695741 at pt 36 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 = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 3.49966 # 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 -2.780915 -1.117962 -0.426803 2 6 0 -1.595756 -1.542555 0.167520 3 6 0 -0.644925 -0.598691 0.606145 4 6 0 -0.930119 0.776929 0.473361 5 6 0 -2.143995 1.196322 -0.098960 6 6 0 -3.059444 0.252253 -0.560640 7 1 0 -3.495658 -1.850938 -0.799887 8 1 0 -1.383864 -2.605434 0.265683 9 1 0 -2.350598 2.259435 -0.214218 10 1 0 -3.985076 0.571761 -1.035284 11 8 0 3.202704 -0.622912 -0.130312 12 6 0 0.240189 1.691153 0.655393 13 1 0 0.046679 2.744554 0.390560 14 1 0 0.722324 1.632139 1.644227 15 6 0 0.736356 -0.979911 0.947957 16 1 0 1.117125 -0.545534 1.881696 17 1 0 0.920963 -2.056584 1.004938 18 16 0 1.862694 -0.219985 -0.510777 19 8 0 1.240147 1.295149 -0.369806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392157 0.000000 3 C 2.428802 1.409735 0.000000 4 C 2.797562 2.432410 1.411133 0.000000 5 C 2.422614 2.805891 2.442633 1.406036 0.000000 6 C 1.404628 2.427743 2.813431 2.424555 1.393722 7 H 1.089634 2.154206 3.416391 3.887008 3.406476 8 H 2.154962 1.088231 2.165402 3.418976 3.894113 9 H 3.411331 3.894951 3.428003 2.165260 1.089119 10 H 2.162271 3.409680 3.901392 3.413336 2.157860 11 O 6.011378 4.894861 3.917550 4.405020 5.647812 12 C 4.264897 3.750411 2.455450 1.496183 2.549164 13 H 4.856172 4.596373 3.420831 2.198304 2.726849 14 H 4.911711 4.199148 2.814887 2.198381 3.382961 15 C 3.778918 2.522776 1.473127 2.467563 3.758783 16 H 4.566351 3.360383 2.175931 2.814875 4.194277 17 H 4.078578 2.701735 2.176349 3.426058 4.603689 18 S 4.730383 3.764327 2.771117 3.124448 4.269552 19 O 4.689914 4.047670 2.844751 2.385275 3.396401 6 7 8 9 10 6 C 0.000000 7 H 2.161234 0.000000 8 H 3.414199 2.482816 0.000000 9 H 2.156676 4.306894 4.983155 0.000000 10 H 1.088194 2.482823 4.307364 2.488757 0.000000 11 O 6.337633 6.842837 5.012366 6.257326 7.342370 12 C 3.799572 5.349841 4.609781 2.791298 4.686608 13 H 4.094429 5.923163 5.539353 2.519531 4.796781 14 H 4.589912 5.991401 4.928838 3.645569 5.519402 15 C 4.266403 4.660857 2.757383 4.623127 5.350968 16 H 4.903590 5.492971 3.620723 4.928064 5.982439 17 H 4.860597 4.775587 2.481928 5.551349 5.927894 18 S 4.944991 5.608523 4.102853 4.897684 5.924389 19 O 4.428378 5.701813 4.743820 3.721224 5.316870 11 12 13 14 15 11 O 0.000000 12 C 3.840407 0.000000 13 H 4.644527 1.103285 0.000000 14 H 3.792958 1.101694 1.807110 0.000000 15 C 2.715324 2.732464 3.828575 2.703293 0.000000 16 H 2.898931 2.697332 3.767495 2.225875 1.097969 17 H 2.924132 3.825071 4.918614 3.748977 1.093870 18 S 1.450079 2.764946 3.591492 3.061838 1.993497 19 O 2.754622 1.485856 2.025660 2.106664 2.676976 16 17 18 19 16 H 0.000000 17 H 1.757969 0.000000 18 S 2.527011 2.560732 0.000000 19 O 2.910757 3.636745 1.644101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1632721 0.7209169 0.6048507 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1584007408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611952351256E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.49D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.56D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.10D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001185503 0.000956091 0.002198106 2 6 0.001166588 -0.000214351 0.001781890 3 6 0.003451974 -0.001469374 -0.008767502 4 6 0.003789639 -0.001319991 -0.007996999 5 6 0.002412353 0.000128112 0.002454743 6 6 0.000050954 -0.000706911 0.002875356 7 1 -0.000024382 -0.000004669 0.000229263 8 1 -0.000125765 -0.000048624 0.000212062 9 1 0.000121351 -0.000001383 0.000305795 10 1 0.000060827 0.000156307 0.000268554 11 8 -0.002306706 0.007101956 0.003860301 12 6 0.010901154 -0.002568274 -0.011017809 13 1 0.000276387 -0.000028151 -0.000537173 14 1 -0.000612622 0.000383832 -0.000092122 15 6 0.011943551 0.004400905 -0.016948591 16 1 -0.000282068 -0.000700295 -0.000300555 17 1 0.000836809 0.000165263 -0.001455740 18 16 -0.023708148 -0.018798140 0.021697050 19 8 -0.006766395 0.012567695 0.011233372 ------------------------------------------------------------------- Cartesian Forces: Max 0.023708148 RMS 0.006870962 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 = 0.000004915 at pt 33 Maximum DWI gradient std dev = 0.004429226 at pt 36 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 = 0.26848 NET REACTION COORDINATE UP TO THIS POINT = 3.76814 # 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 -2.782033 -1.117112 -0.424165 2 6 0 -1.594540 -1.542942 0.169091 3 6 0 -0.640905 -0.600168 0.596576 4 6 0 -0.925925 0.775590 0.464968 5 6 0 -2.141630 1.196434 -0.096643 6 6 0 -3.059369 0.251708 -0.557408 7 1 0 -3.496418 -1.850871 -0.796213 8 1 0 -1.385470 -2.606196 0.268649 9 1 0 -2.349346 2.259491 -0.210004 10 1 0 -3.984673 0.573540 -1.031285 11 8 0 3.200662 -0.616831 -0.127042 12 6 0 0.248863 1.689872 0.646121 13 1 0 0.048627 2.744837 0.385190 14 1 0 0.715752 1.636660 1.643823 15 6 0 0.747802 -0.976226 0.931031 16 1 0 1.114640 -0.554011 1.878135 17 1 0 0.930585 -2.055198 0.987327 18 16 0 1.853440 -0.227330 -0.502658 19 8 0 1.237411 1.304106 -0.362733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394067 0.000000 3 C 2.427668 1.407475 0.000000 4 C 2.796072 2.431086 1.411123 0.000000 5 C 2.422784 2.806083 2.441415 1.403729 0.000000 6 C 1.402974 2.427816 2.811822 2.423075 1.395370 7 H 1.089573 2.154941 3.414392 3.885398 3.407480 8 H 2.155864 1.088178 2.164732 3.418509 3.894254 9 H 3.410943 3.895117 3.427388 2.164180 1.089076 10 H 2.161768 3.410738 3.899783 3.411091 2.158324 11 O 6.010923 4.892784 3.909160 4.395228 5.641713 12 C 4.267435 3.751903 2.457321 1.499618 2.551399 13 H 4.856165 4.596928 3.421870 2.198647 2.725241 14 H 4.908598 4.197875 2.817915 2.196871 3.374559 15 C 3.783667 2.527506 1.477087 2.467273 3.758374 16 H 4.560891 3.352383 2.174043 2.815809 4.191312 17 H 4.081158 2.703364 2.177012 3.425325 4.602891 18 S 4.720751 3.751086 2.751197 3.109183 4.260579 19 O 4.692760 4.050736 2.841585 2.375803 3.391211 6 7 8 9 10 6 C 0.000000 7 H 2.160758 0.000000 8 H 3.413491 2.482045 0.000000 9 H 2.157780 4.307492 4.983280 0.000000 10 H 1.088266 2.484234 4.307715 2.488218 0.000000 11 O 6.334632 6.842625 5.014654 6.251615 7.339187 12 C 3.802788 5.352039 4.611913 2.794299 4.688573 13 H 4.094365 5.923140 5.541099 2.517953 4.794626 14 H 4.584218 5.988241 4.930322 3.635852 5.511844 15 C 4.268234 4.664952 2.765213 4.622137 5.352455 16 H 4.899327 5.485968 3.612819 4.926998 5.978218 17 H 4.860839 4.777146 2.486807 5.550504 5.928307 18 S 4.936413 5.598486 4.092000 4.892171 5.916452 19 O 4.428065 5.705341 4.750644 3.714957 5.315153 11 12 13 14 15 11 O 0.000000 12 C 3.825150 0.000000 13 H 4.636649 1.105048 0.000000 14 H 3.793278 1.102826 1.804790 0.000000 15 C 2.695404 2.727305 3.825323 2.708556 0.000000 16 H 2.894162 2.702302 3.774608 2.238985 1.099929 17 H 2.909290 3.821874 4.917394 3.755923 1.095792 18 S 1.451828 2.751368 3.588789 3.062054 1.959272 19 O 2.756792 1.464182 2.012040 2.099759 2.667106 16 17 18 19 16 H 0.000000 17 H 1.755272 0.000000 18 S 2.514105 2.532355 0.000000 19 O 2.913617 3.633419 1.656613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1728552 0.7236711 0.6057038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4326887115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= 0.000014 -0.000010 -0.000133 Rot= 1.000000 -0.000053 -0.000039 -0.000003 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) = -0.640740705500E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.13D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-09 Max=6.87D-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 -0.000843374 0.000577379 0.002528908 2 6 0.001026680 -0.000460022 0.001066039 3 6 0.003734342 -0.001224294 -0.008403330 4 6 0.003728316 -0.001055125 -0.007118713 5 6 0.001873682 0.000066893 0.001750378 6 6 0.000068085 -0.000288320 0.002924569 7 1 -0.000085845 0.000012619 0.000322010 8 1 -0.000114442 -0.000057160 0.000230406 9 1 0.000074127 0.000004438 0.000327890 10 1 0.000005165 0.000112755 0.000333430 11 8 -0.002594112 0.007457339 0.003956345 12 6 0.005165872 0.000025231 -0.005953399 13 1 0.000040266 0.000077882 -0.000303353 14 1 -0.000441294 0.000302971 -0.000063710 15 6 0.008607310 0.002283732 -0.013278381 16 1 -0.000156046 -0.000642726 -0.000345102 17 1 0.000621054 0.000018429 -0.001193324 18 16 -0.020442213 -0.016337040 0.017084074 19 8 -0.000267574 0.009125019 0.006135262 ------------------------------------------------------------------- Cartesian Forces: Max 0.020442213 RMS 0.005418219 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 = 0.000002986 at pt 33 Maximum DWI gradient std dev = 0.004155127 at pt 35 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 = 0.26808 NET REACTION COORDINATE UP TO THIS POINT = 4.03621 # 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 -2.783108 -1.116481 -0.420373 2 6 0 -1.593128 -1.543714 0.170088 3 6 0 -0.635720 -0.601710 0.584995 4 6 0 -0.920779 0.774247 0.455449 5 6 0 -2.139270 1.196501 -0.094615 6 6 0 -3.059329 0.251442 -0.553219 7 1 0 -3.498426 -1.850564 -0.789902 8 1 0 -1.387208 -2.607262 0.272490 9 1 0 -2.348475 2.259621 -0.204463 10 1 0 -3.985137 0.575077 -1.025043 11 8 0 3.197855 -0.608688 -0.122702 12 6 0 0.253811 1.691019 0.639747 13 1 0 0.048264 2.746598 0.381155 14 1 0 0.709512 1.641391 1.643493 15 6 0 0.757811 -0.974559 0.914737 16 1 0 1.112780 -0.564203 1.873621 17 1 0 0.938877 -2.055884 0.969537 18 16 0 1.843442 -0.235354 -0.494883 19 8 0 1.239399 1.312531 -0.357737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395430 0.000000 3 C 2.426320 1.405756 0.000000 4 C 2.794670 2.430314 1.411134 0.000000 5 C 2.422918 2.806620 2.440511 1.401994 0.000000 6 C 1.401841 2.428065 2.810210 2.421597 1.396411 7 H 1.089546 2.155435 3.412487 3.883915 3.408128 8 H 2.156624 1.088129 2.164401 3.418426 3.894737 9 H 3.410805 3.895664 3.426951 2.163362 1.089063 10 H 2.161450 3.411645 3.898159 3.409078 2.158492 11 O 6.009857 4.890145 3.898357 4.382912 5.634217 12 C 4.269518 3.754365 2.459852 1.501366 2.551601 13 H 4.856181 4.598423 3.423530 2.198803 2.722951 14 H 4.905486 4.197376 2.821625 2.195732 3.366675 15 C 3.786920 2.530880 1.479755 2.467171 3.758373 16 H 4.554708 3.344160 2.172376 2.817450 4.189255 17 H 4.082585 2.704161 2.177579 3.425237 4.602761 18 S 4.710298 3.736845 2.728846 3.092466 4.251167 19 O 4.699424 4.057085 2.840622 2.370103 3.390884 6 7 8 9 10 6 C 0.000000 7 H 2.160383 0.000000 8 H 3.413205 2.481635 0.000000 9 H 2.158641 4.307987 4.983781 0.000000 10 H 1.088337 2.485139 4.308145 2.487911 0.000000 11 O 6.330681 6.843069 5.017298 6.244651 7.335591 12 C 3.804267 5.354063 4.615522 2.794260 4.688873 13 H 4.093409 5.923199 5.544025 2.514847 4.791787 14 H 4.578391 5.985140 4.932235 3.626077 5.504347 15 C 4.269488 4.667840 2.771156 4.621855 5.353473 16 H 4.895030 5.478349 3.603839 4.926734 5.974025 17 H 4.860883 4.777807 2.490093 5.550544 5.928424 18 S 4.927225 5.588515 4.080675 4.886862 5.908486 19 O 4.432063 5.713049 4.760360 3.713935 5.318356 11 12 13 14 15 11 O 0.000000 12 C 3.812792 0.000000 13 H 4.629443 1.106058 0.000000 14 H 3.791326 1.103464 1.803394 0.000000 15 C 2.676558 2.726710 3.825595 2.715992 0.000000 16 H 2.887010 2.710406 3.784449 2.253936 1.101751 17 H 2.896610 3.823266 4.919677 3.765192 1.097748 18 S 1.453386 2.743215 3.589171 3.062781 1.926668 19 O 2.753520 1.452450 2.005321 2.096151 2.661184 16 17 18 19 16 H 0.000000 17 H 1.752919 0.000000 18 S 2.500365 2.505413 0.000000 19 O 2.918411 3.632931 1.667221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809091 0.7264608 0.6064871 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6619287960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000044 -0.000034 -0.000058 Rot= 1.000000 -0.000065 -0.000056 -0.000002 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) = -0.662912798597E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-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=1.29D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.95D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.35D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.17D-09 Max=6.71D-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 -0.000669429 0.000301048 0.002707564 2 6 0.000935900 -0.000579267 0.000359932 3 6 0.003401612 -0.000963287 -0.007632808 4 6 0.003399826 -0.000781791 -0.006142186 5 6 0.001445985 0.000017435 0.001114026 6 6 -0.000020204 -0.000088903 0.002882574 7 1 -0.000141351 0.000021497 0.000405901 8 1 -0.000086373 -0.000055246 0.000210412 9 1 0.000036333 0.000003294 0.000314148 10 1 -0.000052589 0.000068841 0.000389907 11 8 -0.002623405 0.007582004 0.004026429 12 6 0.002183882 0.001310301 -0.003270745 13 1 -0.000059694 0.000117587 -0.000191623 14 1 -0.000327162 0.000250249 -0.000039846 15 6 0.005319836 0.000149203 -0.009232682 16 1 -0.000112424 -0.000597549 -0.000283928 17 1 0.000364854 -0.000123851 -0.000882527 18 16 -0.016403111 -0.013315860 0.011710768 19 8 0.003407515 0.006684297 0.003554683 ------------------------------------------------------------------- Cartesian Forces: Max 0.016403111 RMS 0.004203991 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 = 0.000001729 at pt 33 Maximum DWI gradient std dev = 0.003466270 at pt 36 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 = 0.26819 NET REACTION COORDINATE UP TO THIS POINT = 4.30440 # 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 -2.784381 -1.116095 -0.415346 2 6 0 -1.591528 -1.544839 0.170143 3 6 0 -0.630096 -0.603262 0.571948 4 6 0 -0.914890 0.773014 0.444958 5 6 0 -2.136890 1.196518 -0.093072 6 6 0 -3.059534 0.251306 -0.547952 7 1 0 -3.502124 -1.850101 -0.780313 8 1 0 -1.388739 -2.608558 0.276482 9 1 0 -2.347990 2.259751 -0.198128 10 1 0 -3.986924 0.576210 -1.015950 11 8 0 3.194402 -0.598199 -0.117091 12 6 0 0.256709 1.693753 0.634768 13 1 0 0.046859 2.749238 0.377158 14 1 0 0.703339 1.646533 1.643103 15 6 0 0.765053 -0.975982 0.900995 16 1 0 1.110519 -0.576456 1.869548 17 1 0 0.944055 -2.059517 0.953407 18 16 0 1.833451 -0.243496 -0.488543 19 8 0 1.245407 1.320551 -0.353518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396252 0.000000 3 C 2.424602 1.404410 0.000000 4 C 2.793538 2.430186 1.411159 0.000000 5 C 2.423073 2.807444 2.439649 1.400755 0.000000 6 C 1.401099 2.428341 2.808315 2.420237 1.397001 7 H 1.089550 2.155674 3.410537 3.882756 3.408525 8 H 2.157288 1.088085 2.164267 3.418764 3.895497 9 H 3.410858 3.896506 3.426517 2.162804 1.089066 10 H 2.161187 3.412270 3.896263 3.407400 2.158497 11 O 6.008579 4.887101 3.886075 4.368341 5.625323 12 C 4.271559 3.757704 2.463056 1.502143 2.550747 13 H 4.856417 4.600681 3.425707 2.198868 2.720445 14 H 4.902399 4.197723 2.826127 2.194824 3.359125 15 C 3.788254 2.532038 1.481091 2.467623 3.758882 16 H 4.547769 3.335686 2.171226 2.820072 4.188195 17 H 4.082250 2.703253 2.178105 3.425993 4.603162 18 S 4.700124 3.722613 2.706129 3.075402 4.241892 19 O 4.709592 4.066064 2.841663 2.367329 3.394577 6 7 8 9 10 6 C 0.000000 7 H 2.160043 0.000000 8 H 3.413219 2.481626 0.000000 9 H 2.159287 4.308345 4.984561 0.000000 10 H 1.088410 2.485465 4.308560 2.487819 0.000000 11 O 6.326058 6.844748 5.020122 6.236389 7.332027 12 C 3.804858 5.356322 4.620146 2.792584 4.688517 13 H 4.092087 5.923592 5.547707 2.511147 4.788967 14 H 4.572373 5.982083 4.934596 3.616183 5.496792 15 C 4.270029 4.669013 2.773832 4.622669 5.353995 16 H 4.890688 5.469955 3.593548 4.927539 5.969812 17 H 4.860319 4.776834 2.490301 5.551546 5.927898 18 S 4.918299 5.579845 4.069556 4.882114 5.901427 19 O 4.440001 5.724878 4.772161 3.717357 5.326363 11 12 13 14 15 11 O 0.000000 12 C 3.801102 0.000000 13 H 4.621325 1.106548 0.000000 14 H 3.787149 1.103833 1.802648 0.000000 15 C 2.661006 2.730710 3.829813 2.726190 0.000000 16 H 2.879196 2.721676 3.797214 2.271288 1.103205 17 H 2.888854 3.828970 4.925560 3.777357 1.099471 18 S 1.454640 2.738774 3.591352 3.064846 1.899691 19 O 2.745192 1.446898 2.002886 2.094421 2.660564 16 17 18 19 16 H 0.000000 17 H 1.751141 0.000000 18 S 2.488792 2.483581 0.000000 19 O 2.925551 3.636444 1.676386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1870889 0.7291255 0.6071354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8382360325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000127 -0.000079 0.000037 Rot= 1.000000 -0.000063 -0.000070 0.000002 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) = -0.680138322554E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-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=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.02D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.86D-09 Max=6.42D-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 -0.000708225 0.000108333 0.002692234 2 6 0.000782605 -0.000598385 -0.000244787 3 6 0.002626221 -0.000761038 -0.006436961 4 6 0.002943390 -0.000533847 -0.005223083 5 6 0.001156751 -0.000015720 0.000594816 6 6 -0.000196133 -0.000042002 0.002796267 7 1 -0.000182150 0.000023614 0.000454413 8 1 -0.000052337 -0.000047857 0.000146979 9 1 0.000018470 -0.000002514 0.000258339 10 1 -0.000099493 0.000037003 0.000429504 11 8 -0.002409107 0.007472569 0.003973749 12 6 0.001179247 0.001507321 -0.002288213 13 1 -0.000057637 0.000108205 -0.000178180 14 1 -0.000257479 0.000213485 -0.000038632 15 6 0.002618355 -0.001505321 -0.005651658 16 1 -0.000124087 -0.000548438 -0.000179408 17 1 0.000135621 -0.000219742 -0.000595061 18 16 -0.012279140 -0.010154329 0.006767444 19 8 0.004905128 0.004958663 0.002722239 ------------------------------------------------------------------- Cartesian Forces: Max 0.012279140 RMS 0.003212046 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 = 0.000000994 at pt 33 Maximum DWI gradient std dev = 0.003494262 at pt 36 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 = 0.26823 NET REACTION COORDINATE UP TO THIS POINT = 4.57263 # 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 -2.786300 -1.115967 -0.409229 2 6 0 -1.590006 -1.546243 0.169013 3 6 0 -0.624968 -0.604866 0.558552 4 6 0 -0.908550 0.771928 0.433711 5 6 0 -2.134430 1.196469 -0.092205 6 6 0 -3.060275 0.251175 -0.541503 7 1 0 -3.507804 -1.849571 -0.767584 8 1 0 -1.389831 -2.610014 0.279345 9 1 0 -2.347572 2.259793 -0.192149 10 1 0 -3.990342 0.577032 -1.003671 11 8 0 3.190607 -0.585317 -0.110228 12 6 0 0.259151 1.696937 0.629819 13 1 0 0.045828 2.751930 0.371797 14 1 0 0.697049 1.652039 1.642397 15 6 0 0.768924 -0.980688 0.890768 16 1 0 1.107057 -0.590515 1.866785 17 1 0 0.945309 -2.066088 0.939988 18 16 0 1.824222 -0.251153 -0.484288 19 8 0 1.254533 1.328012 -0.348973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396646 0.000000 3 C 2.422639 1.403292 0.000000 4 C 2.792962 2.430712 1.411228 0.000000 5 C 2.423385 2.808398 2.438600 1.399859 0.000000 6 C 1.400584 2.428423 2.806002 2.419121 1.397368 7 H 1.089569 2.155730 3.408617 3.882201 3.408907 8 H 2.157877 1.088049 2.164161 3.419501 3.896381 9 H 3.411064 3.897467 3.425957 2.162458 1.089071 10 H 2.160862 3.412491 3.893991 3.406096 2.158444 11 O 6.007862 4.884221 3.873792 4.352135 5.615257 12 C 4.273971 3.761641 2.466788 1.502540 2.549710 13 H 4.857116 4.603408 3.428254 2.198881 2.718140 14 H 4.899464 4.198867 2.831266 2.193961 3.351666 15 C 3.787863 2.530876 1.481399 2.468701 3.759749 16 H 4.540327 3.327160 2.170620 2.823584 4.187863 17 H 4.080198 2.700456 2.178631 3.427454 4.603747 18 S 4.691529 3.709584 2.685360 3.058997 4.233234 19 O 4.722817 4.076893 2.844669 2.366591 3.401222 6 7 8 9 10 6 C 0.000000 7 H 2.159752 0.000000 8 H 3.413294 2.481963 0.000000 9 H 2.159754 4.308611 4.985437 0.000000 10 H 1.088488 2.485354 4.308833 2.487758 0.000000 11 O 6.321333 6.848296 5.023105 6.226780 7.329074 12 C 3.805367 5.359142 4.625127 2.790599 4.688355 13 H 4.090937 5.924550 5.551586 2.507707 4.786727 14 H 4.566106 5.979136 4.937416 3.606195 5.488984 15 C 4.269854 4.668564 2.772862 4.624497 5.354064 16 H 4.886201 5.460958 3.582289 4.929293 5.965414 17 H 4.858933 4.774190 2.487003 5.553201 5.926596 18 S 4.910593 5.573661 4.059248 4.877915 5.896169 19 O 4.451317 5.740394 4.784924 3.723972 5.338662 11 12 13 14 15 11 O 0.000000 12 C 3.788112 0.000000 13 H 4.610771 1.106839 0.000000 14 H 3.780911 1.104122 1.802297 0.000000 15 C 2.650068 2.738182 3.837270 2.738862 0.000000 16 H 2.872245 2.735227 3.812235 2.290743 1.104164 17 H 2.887387 3.837627 4.934086 3.792028 1.100739 18 S 1.455539 2.736007 3.593616 3.068460 1.880600 19 O 2.732437 1.443926 2.002004 2.093164 2.665122 16 17 18 19 16 H 0.000000 17 H 1.749981 0.000000 18 S 2.481337 2.468813 0.000000 19 O 2.934634 3.643756 1.684226 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1917283 0.7314629 0.6075774 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9627468577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000213 -0.000133 0.000111 Rot= 1.000000 -0.000049 -0.000080 0.000010 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) = -0.693744960336E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=1.28D-02 Max=8.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.65D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.04D-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 -0.000904089 -0.000012656 0.002514769 2 6 0.000503632 -0.000561465 -0.000665595 3 6 0.001739653 -0.000651079 -0.005034586 4 6 0.002447369 -0.000383721 -0.004402135 5 6 0.000962823 -0.000049835 0.000179908 6 6 -0.000421189 -0.000036169 0.002695281 7 1 -0.000204632 0.000025517 0.000454357 8 1 -0.000027509 -0.000042133 0.000059548 9 1 0.000022113 -0.000007893 0.000172982 10 1 -0.000129069 0.000023239 0.000448762 11 8 -0.002020282 0.007140414 0.003749082 12 6 0.000966391 0.001182271 -0.001979541 13 1 -0.000017237 0.000074212 -0.000199578 14 1 -0.000211570 0.000176705 -0.000048491 15 6 0.000853848 -0.002336367 -0.003216303 16 1 -0.000140552 -0.000480756 -0.000097372 17 1 -0.000014948 -0.000250501 -0.000387314 18 16 -0.008702313 -0.007378967 0.003260642 19 8 0.005297561 0.003569186 0.002495585 ------------------------------------------------------------------- Cartesian Forces: Max 0.008702313 RMS 0.002484057 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 = 0.000000435 at pt 33 Maximum DWI gradient std dev = 0.003269797 at pt 36 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 = 0.26827 NET REACTION COORDINATE UP TO THIS POINT = 4.84090 # 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 -2.789304 -1.116041 -0.402367 2 6 0 -1.589045 -1.547821 0.166757 3 6 0 -0.621041 -0.606643 0.546013 4 6 0 -0.902181 0.770859 0.422142 5 6 0 -2.131895 1.196310 -0.092187 6 6 0 -3.061850 0.251063 -0.533913 7 1 0 -3.515426 -1.848946 -0.752776 8 1 0 -1.390627 -2.611602 0.279933 9 1 0 -2.346672 2.259701 -0.187891 10 1 0 -3.995446 0.577878 -0.988416 11 8 0 3.186942 -0.570461 -0.102446 12 6 0 0.261828 1.699667 0.624361 13 1 0 0.045921 2.753960 0.364546 14 1 0 0.690680 1.657467 1.641230 15 6 0 0.769902 -0.987685 0.883489 16 1 0 1.102497 -0.605323 1.865086 17 1 0 0.943311 -2.074519 0.929045 18 16 0 1.816332 -0.257910 -0.481963 19 8 0 1.265921 1.334449 -0.343797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.420800 1.402384 0.000000 4 C 2.793105 2.431723 1.411345 0.000000 5 C 2.423915 2.809269 2.437338 1.399193 0.000000 6 C 1.400199 2.428183 2.803470 2.418346 1.397651 7 H 1.089583 2.155728 3.406998 3.882379 3.409417 8 H 2.158364 1.088030 2.164006 3.420503 3.897197 9 H 3.411386 3.898332 3.425251 2.162254 1.089077 10 H 2.160461 3.412299 3.891551 3.405173 2.158357 11 O 6.008588 4.882392 3.862971 4.335350 5.604607 12 C 4.276889 3.765807 2.470761 1.502828 2.548866 13 H 4.858350 4.606252 3.430951 2.198842 2.716204 14 H 4.896828 4.200606 2.836602 2.193048 3.344299 15 C 3.786535 2.528257 1.481150 2.470056 3.760612 16 H 4.533022 3.319189 2.170377 2.827489 4.187850 17 H 4.077224 2.696538 2.179122 3.429135 4.604142 18 S 4.685574 3.698824 2.668171 3.044024 4.225539 19 O 4.738479 4.088885 2.849601 2.367481 3.409919 6 7 8 9 10 6 C 0.000000 7 H 2.159554 0.000000 8 H 3.413236 2.482520 0.000000 9 H 2.160054 4.308835 4.986228 0.000000 10 H 1.088569 2.485040 4.308895 2.487533 0.000000 11 O 6.317315 6.854137 5.026590 6.215947 7.327368 12 C 3.806163 5.362538 4.629932 2.788846 4.688692 13 H 4.090228 5.926074 5.555186 2.504792 4.785236 14 H 4.559682 5.976415 4.940640 3.596370 5.480906 15 C 4.269173 4.667245 2.769345 4.626705 5.353835 16 H 4.881636 5.452065 3.571209 4.931515 5.960827 17 H 4.856942 4.770717 2.481344 5.554907 5.924794 18 S 4.904937 5.570672 4.050301 4.873955 5.893369 19 O 4.465363 5.758694 4.797667 3.732456 5.354429 11 12 13 14 15 11 O 0.000000 12 C 3.773330 0.000000 13 H 4.597376 1.107093 0.000000 14 H 3.772982 1.104409 1.802203 0.000000 15 C 2.643526 2.747207 3.846213 2.752686 0.000000 16 H 2.866585 2.749382 3.827892 2.310828 1.104695 17 H 2.891375 3.847301 4.943499 3.807722 1.101524 18 S 1.456123 2.733595 3.594759 3.073062 1.868702 19 O 2.716110 1.441845 2.001290 2.091788 2.672933 16 17 18 19 16 H 0.000000 17 H 1.749299 0.000000 18 S 2.477679 2.460321 0.000000 19 O 2.944246 3.653118 1.690458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1957648 0.7332731 0.6077479 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0432260382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000279 -0.000172 0.000134 Rot= 1.000000 -0.000034 -0.000085 0.000019 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) = -0.704829419619E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=1.27D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-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 -0.001140125 -0.000056444 0.002263548 2 6 0.000151517 -0.000500807 -0.000868587 3 6 0.001005721 -0.000615151 -0.003769577 4 6 0.001962644 -0.000344886 -0.003672916 5 6 0.000809297 -0.000091659 -0.000137638 6 6 -0.000649732 -0.000004755 0.002570828 7 1 -0.000211466 0.000029819 0.000417805 8 1 -0.000020998 -0.000040050 -0.000018945 9 1 0.000037884 -0.000009573 0.000082920 10 1 -0.000142495 0.000023799 0.000447522 11 8 -0.001538548 0.006612598 0.003397761 12 6 0.000906714 0.000739807 -0.001820173 13 1 0.000018444 0.000036085 -0.000212448 14 1 -0.000177666 0.000136878 -0.000059297 15 6 -0.000033182 -0.002432768 -0.001959590 16 1 -0.000137603 -0.000399244 -0.000058944 17 1 -0.000081915 -0.000233052 -0.000267753 18 16 -0.005906328 -0.005283479 0.001347018 19 8 0.005147837 0.002432882 0.002318467 ------------------------------------------------------------------- Cartesian Forces: Max 0.006612598 RMS 0.001980544 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 = 0.000000156 at pt 33 Maximum DWI gradient std dev = 0.003183268 at pt 36 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 = 0.26858 NET REACTION COORDINATE UP TO THIS POINT = 5.10948 # 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 -2.793647 -1.116159 -0.395012 2 6 0 -1.589067 -1.549484 0.163705 3 6 0 -0.618476 -0.608726 0.534769 4 6 0 -0.896146 0.769592 0.410619 5 6 0 -2.129355 1.196001 -0.093069 6 6 0 -3.064465 0.251096 -0.525316 7 1 0 -3.524782 -1.848090 -0.736936 8 1 0 -1.391643 -2.613329 0.278013 9 1 0 -2.344869 2.259491 -0.186153 10 1 0 -4.002114 0.579121 -0.970706 11 8 0 3.183865 -0.554234 -0.094095 12 6 0 0.264767 1.701491 0.618361 13 1 0 0.047103 2.754977 0.355691 14 1 0 0.684274 1.662360 1.639572 15 6 0 0.769059 -0.995634 0.877713 16 1 0 1.097373 -0.619863 1.863614 17 1 0 0.939486 -2.083544 0.919464 18 16 0 1.810047 -0.263717 -0.480884 19 8 0 1.278720 1.339586 -0.338147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396763 0.000000 3 C 2.419370 1.401700 0.000000 4 C 2.793851 2.432945 1.411479 0.000000 5 C 2.424569 2.809900 2.435976 1.398689 0.000000 6 C 1.399895 2.427682 2.801060 2.417937 1.397896 7 H 1.089585 2.155762 3.405859 3.883152 3.410025 8 H 2.158725 1.088029 2.163827 3.421586 3.897809 9 H 3.411750 3.898966 3.424446 2.162114 1.089092 10 H 2.160044 3.411839 3.889273 3.404611 2.158243 11 O 6.011402 4.882404 3.854379 4.318998 5.594071 12 C 4.280183 3.769914 2.474713 1.503101 2.548229 13 H 4.859949 4.608937 3.433593 2.198748 2.714546 14 H 4.894449 4.202643 2.841756 2.192051 3.337071 15 C 3.785133 2.525335 1.480730 2.471257 3.761182 16 H 4.526338 3.312227 2.170273 2.831236 4.187809 17 H 4.074305 2.692577 2.179524 3.430576 4.604175 18 S 4.682737 3.690890 2.654865 3.030840 4.219013 19 O 4.755847 4.101559 2.856090 2.369723 3.419891 6 7 8 9 10 6 C 0.000000 7 H 2.159458 0.000000 8 H 3.413005 2.483142 0.000000 9 H 2.160208 4.309035 4.986829 0.000000 10 H 1.088650 2.484723 4.308781 2.487093 0.000000 11 O 6.314755 6.862452 5.031263 6.204226 7.327430 12 C 3.807286 5.366287 4.634350 2.787258 4.689469 13 H 4.089920 5.927936 5.558303 2.502125 4.784333 14 H 4.553180 5.973877 4.944167 3.586857 5.472586 15 C 4.268341 4.665924 2.764997 4.628629 5.353560 16 H 4.877135 5.443869 3.561353 4.933686 5.956148 17 H 4.854849 4.767471 2.475135 5.556198 5.923001 18 S 4.901824 5.571014 4.043194 4.869987 5.893345 19 O 4.481417 5.778749 4.809992 3.741621 5.372676 11 12 13 14 15 11 O 0.000000 12 C 3.757263 0.000000 13 H 4.581753 1.107342 0.000000 14 H 3.763887 1.104712 1.802262 0.000000 15 C 2.640177 2.756095 3.854973 2.766325 0.000000 16 H 2.861884 2.762711 3.842713 2.330105 1.104985 17 H 2.898850 3.856475 4.952320 3.823021 1.101969 18 S 1.456496 2.730984 3.594488 3.077901 1.861490 19 O 2.697349 1.440134 2.000406 2.090197 2.681664 16 17 18 19 16 H 0.000000 17 H 1.748916 0.000000 18 S 2.476170 2.455732 0.000000 19 O 2.952978 3.662579 1.695070 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2002338 0.7344512 0.6076051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0911416560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000321 -0.000190 0.000111 Rot= 1.000000 -0.000023 -0.000088 0.000028 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) = -0.714081194080E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-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 -0.001326371 -0.000033733 0.002019518 2 6 -0.000182028 -0.000430581 -0.000893034 3 6 0.000500300 -0.000611931 -0.002836064 4 6 0.001520255 -0.000367985 -0.003044758 5 6 0.000660407 -0.000127359 -0.000351230 6 6 -0.000835994 0.000059086 0.002405048 7 1 -0.000208729 0.000035295 0.000369319 8 1 -0.000030168 -0.000037963 -0.000067722 9 1 0.000053010 -0.000008780 0.000010148 10 1 -0.000143517 0.000030774 0.000428419 11 8 -0.001034865 0.005935695 0.003004411 12 6 0.000812481 0.000357631 -0.001661114 13 1 0.000036350 0.000004727 -0.000207074 14 1 -0.000151742 0.000099091 -0.000066795 15 6 -0.000371408 -0.002156729 -0.001437007 16 1 -0.000122848 -0.000320641 -0.000049893 17 1 -0.000095786 -0.000196536 -0.000207522 18 16 -0.003746090 -0.003800194 0.000507617 19 8 0.004666743 0.001570135 0.002077734 ------------------------------------------------------------------- Cartesian Forces: Max 0.005935695 RMS 0.001611451 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003657636 at pt 36 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 = 0.26884 NET REACTION COORDINATE UP TO THIS POINT = 5.37831 # 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 -2.799406 -1.116128 -0.387189 2 6 0 -1.590301 -1.551166 0.160240 3 6 0 -0.617079 -0.611196 0.524526 4 6 0 -0.890670 0.767966 0.399271 5 6 0 -2.126937 1.195555 -0.094761 6 6 0 -3.068207 0.251423 -0.515882 7 1 0 -3.535732 -1.846846 -0.720439 8 1 0 -1.393479 -2.615178 0.274155 9 1 0 -2.342107 2.259224 -0.186946 10 1 0 -4.010159 0.581007 -0.951101 11 8 0 3.181742 -0.537206 -0.085358 12 6 0 0.267735 1.702311 0.611940 13 1 0 0.048945 2.754941 0.345778 14 1 0 0.677757 1.666460 1.637455 15 6 0 0.767289 -1.003703 0.872224 16 1 0 1.091987 -0.633716 1.861723 17 1 0 0.934961 -2.092438 0.910158 18 16 0 1.805533 -0.268680 -0.480418 19 8 0 1.292107 1.343431 -0.332279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396736 0.000000 3 C 2.418414 1.401217 0.000000 4 C 2.794924 2.434131 1.411605 0.000000 5 C 2.425202 2.810246 2.434653 1.398304 0.000000 6 C 1.399647 2.427071 2.799033 2.417847 1.398112 7 H 1.089578 2.155858 3.405187 3.884243 3.410628 8 H 2.158971 1.088042 2.163660 3.422591 3.898171 9 H 3.412070 3.899336 3.423627 2.161983 1.089123 10 H 2.159673 3.411298 3.887391 3.404360 2.158127 11 O 6.016675 4.884754 3.848178 4.303821 5.584319 12 C 4.283598 3.773784 2.478478 1.503374 2.547682 13 H 4.861638 4.611303 3.436047 2.198593 2.712973 14 H 4.892100 4.204684 2.846565 2.190971 3.329960 15 C 3.784187 2.522868 1.480348 2.472108 3.761427 16 H 4.520317 3.306271 2.170141 2.834503 4.187545 17 H 4.072074 2.689293 2.179821 3.431595 4.603909 18 S 4.683195 3.686041 2.645048 3.019602 4.213909 19 O 4.774193 4.114552 2.863507 2.372939 3.430472 6 7 8 9 10 6 C 0.000000 7 H 2.159434 0.000000 8 H 3.412663 2.483706 0.000000 9 H 2.160251 4.309195 4.987214 0.000000 10 H 1.088722 2.484503 4.308580 2.486511 0.000000 11 O 6.314202 6.873350 5.037843 6.192193 7.329621 12 C 3.808617 5.370113 4.638366 2.785615 4.690500 13 H 4.089828 5.929855 5.560926 2.499332 4.783744 14 H 4.546585 5.971304 4.947831 3.577623 5.464008 15 C 4.267693 4.665132 2.761061 4.629997 5.353487 16 H 4.872749 5.436454 3.553042 4.935499 5.951422 17 H 4.853105 4.765108 2.469694 5.556958 5.921638 18 S 4.901541 5.574705 4.038454 4.866143 5.896251 19 O 4.498725 5.799704 4.821900 3.750642 5.392425 11 12 13 14 15 11 O 0.000000 12 C 3.740735 0.000000 13 H 4.564924 1.107584 0.000000 14 H 3.754220 1.105027 1.802395 0.000000 15 C 2.638971 2.764021 3.862715 2.779094 0.000000 16 H 2.857886 2.774594 3.856038 2.347912 1.105182 17 H 2.908234 3.864486 4.959903 3.837243 1.102224 18 S 1.456753 2.728163 3.593117 3.082537 1.856839 19 O 2.677403 1.438639 1.999393 2.088450 2.689851 16 17 18 19 16 H 0.000000 17 H 1.748715 0.000000 18 S 2.475485 2.453098 0.000000 19 O 2.960203 3.671022 1.698368 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2057696 0.7349617 0.6071177 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1140705344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000355 -0.000194 0.000072 Rot= 1.000000 -0.000017 -0.000090 0.000035 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) = -0.721874085710E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-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=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-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 -0.001432105 0.000025278 0.001819028 2 6 -0.000444757 -0.000356298 -0.000809203 3 6 0.000189634 -0.000608455 -0.002226538 4 6 0.001135905 -0.000401529 -0.002528839 5 6 0.000502932 -0.000143397 -0.000462871 6 6 -0.000952653 0.000136188 0.002196359 7 1 -0.000200641 0.000040936 0.000326146 8 1 -0.000046671 -0.000033714 -0.000085961 9 1 0.000059831 -0.000007813 -0.000035612 10 1 -0.000135425 0.000038208 0.000395708 11 8 -0.000561338 0.005161957 0.002633442 12 6 0.000665547 0.000082354 -0.001480902 13 1 0.000039318 -0.000016686 -0.000188500 14 1 -0.000132128 0.000066967 -0.000069982 15 6 -0.000447711 -0.001794824 -0.001248444 16 1 -0.000107538 -0.000256471 -0.000052529 17 1 -0.000087163 -0.000159358 -0.000178119 18 16 -0.002029045 -0.002728595 0.000212171 19 8 0.003984009 0.000955250 0.001784647 ------------------------------------------------------------------- Cartesian Forces: Max 0.005161957 RMS 0.001320776 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004437542 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 5.64725 # 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 -2.806559 -1.115790 -0.378777 2 6 0 -1.592818 -1.552805 0.156685 3 6 0 -0.616568 -0.614063 0.514729 4 6 0 -0.885889 0.765919 0.388065 5 6 0 -2.124814 1.195030 -0.097071 6 6 0 -3.073051 0.252155 -0.505798 7 1 0 -3.548238 -1.845096 -0.703108 8 1 0 -1.396594 -2.617092 0.269220 9 1 0 -2.338654 2.258970 -0.189726 10 1 0 -4.019347 0.583639 -0.930158 11 8 0 3.180848 -0.519940 -0.076246 12 6 0 0.270443 1.702202 0.605242 13 1 0 0.050979 2.753976 0.335326 14 1 0 0.671004 1.669648 1.634937 15 6 0 0.765116 -1.011586 0.866275 16 1 0 1.086362 -0.646979 1.859090 17 1 0 0.930323 -2.100984 0.900310 18 16 0 1.802984 -0.272858 -0.480157 19 8 0 1.305311 1.346113 -0.326465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396735 0.000000 3 C 2.417880 1.400891 0.000000 4 C 2.796041 2.435111 1.411711 0.000000 5 C 2.425701 2.810340 2.433500 1.398008 0.000000 6 C 1.399437 2.426490 2.797520 2.417979 1.398294 7 H 1.089571 2.156002 3.404887 3.885378 3.411127 8 H 2.159122 1.088060 2.163525 3.423406 3.898301 9 H 3.412284 3.899475 3.422888 2.161844 1.089165 10 H 2.159383 3.410816 3.886013 3.404335 2.158030 11 O 6.024583 4.889677 3.844278 4.290381 5.575984 12 C 4.286877 3.777303 2.481948 1.503628 2.547100 13 H 4.863183 4.613278 3.438239 2.198379 2.711337 14 H 4.889494 4.206462 2.850972 2.189825 3.322907 15 C 3.783896 2.521168 1.480087 2.472655 3.761500 16 H 4.514716 3.301016 2.169875 2.837247 4.187029 17 H 4.070744 2.686954 2.180018 3.432223 4.603514 18 S 4.687077 3.684467 2.638267 3.010466 4.210587 19 O 4.792826 4.127507 2.871153 2.376665 3.441105 6 7 8 9 10 6 C 0.000000 7 H 2.159443 0.000000 8 H 3.412292 2.484144 0.000000 9 H 2.160219 4.309294 4.987394 0.000000 10 H 1.088780 2.484401 4.308367 2.485901 0.000000 11 O 6.316003 6.886914 5.046817 6.180625 7.334157 12 C 3.809986 5.373772 4.642007 2.783766 4.691582 13 H 4.089762 5.931624 5.563111 2.496208 4.783238 14 H 4.539822 5.968407 4.951393 3.568577 5.455138 15 C 4.267452 4.665053 2.758100 4.630881 5.353784 16 H 4.868454 5.429535 3.545998 4.936894 5.946645 17 H 4.851949 4.763816 2.465601 5.557301 5.920900 18 S 4.904285 5.581865 4.036619 4.862887 5.902172 19 O 4.516521 5.820878 4.833439 3.759055 5.412745 11 12 13 14 15 11 O 0.000000 12 C 3.724621 0.000000 13 H 4.547966 1.107811 0.000000 14 H 3.744564 1.105342 1.802550 0.000000 15 C 2.639284 2.770827 3.869283 2.790826 0.000000 16 H 2.854564 2.785051 3.867863 2.364218 1.105359 17 H 2.918599 3.871270 4.966194 3.850271 1.102379 18 S 1.456950 2.725369 3.591136 3.086799 1.853582 19 O 2.657518 1.437300 1.998348 2.086653 2.696884 16 17 18 19 16 H 0.000000 17 H 1.748638 0.000000 18 S 2.474993 2.451381 0.000000 19 O 2.965975 3.678053 1.700696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2125971 0.7347966 0.6062579 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1145268010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000394 -0.000192 0.000038 Rot= 1.000000 -0.000014 -0.000093 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) = -0.728449550264E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-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=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.47D-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 -0.001460949 0.000090505 0.001662852 2 6 -0.000623710 -0.000281658 -0.000677211 3 6 0.000014429 -0.000588561 -0.001847026 4 6 0.000813486 -0.000417958 -0.002115107 5 6 0.000340919 -0.000139470 -0.000489062 6 6 -0.000998765 0.000205852 0.001960466 7 1 -0.000188594 0.000046109 0.000293314 8 1 -0.000062917 -0.000027901 -0.000083343 9 1 0.000057299 -0.000007394 -0.000056096 10 1 -0.000121603 0.000043295 0.000354440 11 8 -0.000153924 0.004343590 0.002322505 12 6 0.000491962 -0.000093675 -0.001290631 13 1 0.000033874 -0.000028842 -0.000163532 14 1 -0.000116672 0.000041192 -0.000069526 15 6 -0.000420165 -0.001470554 -0.001190920 16 1 -0.000095325 -0.000209879 -0.000058149 17 1 -0.000072793 -0.000128162 -0.000164837 18 16 -0.000655688 -0.001910653 0.000150960 19 8 0.003219135 0.000534164 0.001460901 ------------------------------------------------------------------- Cartesian Forces: Max 0.004343590 RMS 0.001087760 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005377528 at pt 36 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 = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 5.91617 # 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 -2.815001 -1.115054 -0.369641 2 6 0 -1.596576 -1.554339 0.153284 3 6 0 -0.616689 -0.617262 0.504897 4 6 0 -0.881903 0.763483 0.376959 5 6 0 -2.123183 1.194504 -0.099744 6 6 0 -3.078898 0.253342 -0.495268 7 1 0 -3.562224 -1.842795 -0.684615 8 1 0 -1.401203 -2.618992 0.263990 9 1 0 -2.334945 2.258792 -0.193718 10 1 0 -4.029416 0.586991 -0.908453 11 8 0 3.181347 -0.503058 -0.066646 12 6 0 0.272637 1.701304 0.598407 13 1 0 0.052834 2.752268 0.324785 14 1 0 0.663959 1.671859 1.632063 15 6 0 0.762820 -1.019240 0.859411 16 1 0 1.080450 -0.660028 1.855553 17 1 0 0.925809 -2.109200 0.889230 18 16 0 1.802592 -0.276223 -0.479874 19 8 0 1.317643 1.347785 -0.321027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396776 0.000000 3 C 2.417683 1.400686 0.000000 4 C 2.796995 2.435792 1.411794 0.000000 5 C 2.426008 2.810244 2.432614 1.397784 0.000000 6 C 1.399261 2.426027 2.796561 2.418224 1.398433 7 H 1.089568 2.156167 3.404857 3.886354 3.411466 8 H 2.159199 1.088078 2.163428 3.423970 3.898244 9 H 3.412366 3.899431 3.422302 2.161701 1.089212 10 H 2.159185 3.410468 3.885162 3.404449 2.157963 11 O 6.035109 4.897153 3.842497 4.279125 5.569636 12 C 4.289814 3.780384 2.485034 1.503832 2.546412 13 H 4.864452 4.614848 3.440121 2.198118 2.709595 14 H 4.886396 4.207749 2.854932 2.188635 3.315899 15 C 3.784251 2.520257 1.479970 2.473050 3.761603 16 H 4.509221 3.296055 2.169419 2.839621 4.186375 17 H 4.070226 2.685500 2.180112 3.432572 4.603138 18 S 4.694460 3.686300 2.634198 3.003608 4.209423 19 O 4.811101 4.140044 2.878402 2.380462 3.451340 6 7 8 9 10 6 C 0.000000 7 H 2.159456 0.000000 8 H 3.411955 2.484421 0.000000 9 H 2.160145 4.309317 4.987399 0.000000 10 H 1.088820 2.484398 4.308185 2.485356 0.000000 11 O 6.320326 6.903082 5.058287 6.170368 7.341113 12 C 3.811234 5.377076 4.645270 2.781679 4.692545 13 H 4.089604 5.933139 5.564922 2.492760 4.782684 14 H 4.532847 5.964932 4.954585 3.559690 5.446001 15 C 4.267718 4.665648 2.756217 4.631492 5.354517 16 H 4.864234 5.422713 3.539663 4.938009 5.941844 17 H 4.851403 4.763444 2.462884 5.557395 5.920757 18 S 4.910154 5.592613 4.038094 4.860802 5.911102 19 O 4.534064 5.841670 4.844552 3.766636 5.432763 11 12 13 14 15 11 O 0.000000 12 C 3.709731 0.000000 13 H 4.531882 1.108019 0.000000 14 H 3.735387 1.105642 1.802702 0.000000 15 C 2.640700 2.776646 3.874813 2.801566 0.000000 16 H 2.851887 2.794435 3.878531 2.379308 1.105540 17 H 2.929308 3.877003 4.971373 3.862223 1.102482 18 S 1.457113 2.722878 3.588995 3.090596 1.851184 19 O 2.638886 1.436097 1.997345 2.084920 2.702604 16 17 18 19 16 H 0.000000 17 H 1.748655 0.000000 18 S 2.474472 2.450102 0.000000 19 O 2.970702 3.683613 1.702295 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2206831 0.7339697 0.6050110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0926905493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000438 -0.000191 0.000015 Rot= 1.000000 -0.000016 -0.000098 0.000048 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734011993604E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.75D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001427056 0.000142171 0.001535736 2 6 -0.000725013 -0.000210876 -0.000537050 3 6 -0.000077911 -0.000549191 -0.001602922 4 6 0.000551585 -0.000409668 -0.001779383 5 6 0.000186958 -0.000123651 -0.000454162 6 6 -0.000990028 0.000254469 0.001721749 7 1 -0.000172815 0.000050130 0.000268458 8 1 -0.000074358 -0.000021707 -0.000070667 9 1 0.000048189 -0.000007168 -0.000058780 10 1 -0.000105696 0.000045302 0.000310048 11 8 0.000164068 0.003534241 0.002091631 12 6 0.000323531 -0.000194130 -0.001107430 13 1 0.000025360 -0.000033850 -0.000137355 14 1 -0.000102857 0.000021278 -0.000066490 15 6 -0.000359634 -0.001211240 -0.001183936 16 1 -0.000085481 -0.000178965 -0.000064413 17 1 -0.000059172 -0.000103368 -0.000161228 18 16 0.000405548 -0.001262186 0.000170942 19 8 0.002474783 0.000258410 0.001125254 ------------------------------------------------------------------- Cartesian Forces: Max 0.003534241 RMS 0.000907176 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006385753 at pt 36 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 = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 6.18505 # 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 -2.824509 -1.113916 -0.359754 2 6 0 -1.601418 -1.555709 0.150202 3 6 0 -0.617251 -0.620664 0.494763 4 6 0 -0.878779 0.760763 0.366013 5 6 0 -2.122215 1.194036 -0.102492 6 6 0 -3.085582 0.254956 -0.484494 7 1 0 -3.577434 -1.839992 -0.664836 8 1 0 -1.407239 -2.620791 0.259021 9 1 0 -2.331439 2.258722 -0.198139 10 1 0 -4.040069 0.590929 -0.886554 11 8 0 3.183243 -0.487223 -0.056357 12 6 0 0.274166 1.699782 0.591564 13 1 0 0.054281 2.750033 0.314543 14 1 0 0.656734 1.673062 1.628855 15 6 0 0.760557 -1.026676 0.851349 16 1 0 1.074293 -0.673285 1.851014 17 1 0 0.921498 -2.117145 0.876322 18 16 0 1.804441 -0.278697 -0.479473 19 8 0 1.328547 1.348619 -0.316335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396850 0.000000 3 C 2.417743 1.400577 0.000000 4 C 2.797682 2.436150 1.411848 0.000000 5 C 2.426117 2.810015 2.432030 1.397625 0.000000 6 C 1.399117 2.425714 2.796124 2.418508 1.398525 7 H 1.089567 2.156326 3.405012 3.887070 3.411629 8 H 2.159215 1.088093 2.163368 3.424270 3.898049 9 H 3.412320 3.899251 3.421903 2.161566 1.089256 10 H 2.159074 3.410269 3.884800 3.404632 2.157928 11 O 6.047965 4.906863 3.842564 4.270350 5.565667 12 C 4.292283 3.782967 2.487663 1.503966 2.545611 13 H 4.865409 4.616033 3.441661 2.197827 2.707800 14 H 4.882711 4.208399 2.858388 2.187432 3.309016 15 C 3.785112 2.520001 1.479984 2.473442 3.761881 16 H 4.503589 3.291028 2.168758 2.841869 4.185779 17 H 4.070248 2.684691 2.180090 3.432750 4.602846 18 S 4.705221 3.691494 2.632617 2.999166 4.210664 19 O 4.828441 4.151804 2.884803 2.384002 3.460836 6 7 8 9 10 6 C 0.000000 7 H 2.159455 0.000000 8 H 3.411681 2.484533 0.000000 9 H 2.160049 4.309265 4.987262 0.000000 10 H 1.088841 2.484465 4.308048 2.484927 0.000000 11 O 6.327108 6.921487 5.071893 6.162145 7.350365 12 C 3.812260 5.379903 4.648124 2.779429 4.693294 13 H 4.089328 5.934379 5.566405 2.489154 4.782056 14 H 4.525726 5.960767 4.957177 3.551068 5.436750 15 C 4.268470 4.666740 2.755248 4.632030 5.355647 16 H 4.860122 5.415651 3.533444 4.939100 5.937105 17 H 4.851327 4.763651 2.461247 5.557363 5.921025 18 S 4.919058 5.606833 4.042977 4.860366 5.922859 19 O 4.550704 5.861514 4.855077 3.773295 5.451723 11 12 13 14 15 11 O 0.000000 12 C 3.696690 0.000000 13 H 4.517499 1.108204 0.000000 14 H 3.726931 1.105914 1.802840 0.000000 15 C 2.642792 2.781661 3.879499 2.811384 0.000000 16 H 2.849624 2.803189 3.888480 2.393544 1.105734 17 H 2.939733 3.881889 4.975649 3.873251 1.102565 18 S 1.457259 2.720890 3.587022 3.093807 1.849393 19 O 2.622556 1.435031 1.996427 2.083353 2.707051 16 17 18 19 16 H 0.000000 17 H 1.748743 0.000000 18 S 2.473861 2.449012 0.000000 19 O 2.974919 3.687770 1.703305 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2298175 0.7325341 0.6033935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0490786089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000481 -0.000193 -0.000003 Rot= 1.000000 -0.000024 -0.000103 0.000052 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) = -0.738759649607E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-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 -0.001346787 0.000172050 0.001420929 2 6 -0.000761975 -0.000148533 -0.000412374 3 6 -0.000123965 -0.000495196 -0.001428358 4 6 0.000347949 -0.000380520 -0.001500198 5 6 0.000054519 -0.000104111 -0.000382420 6 6 -0.000945895 0.000277390 0.001503489 7 1 -0.000154097 0.000052374 0.000247307 8 1 -0.000079424 -0.000015939 -0.000055804 9 1 0.000036211 -0.000006717 -0.000051541 10 1 -0.000090766 0.000044566 0.000267596 11 8 0.000380534 0.002787974 0.001945384 12 6 0.000183935 -0.000242523 -0.000945236 13 1 0.000017003 -0.000033990 -0.000113232 14 1 -0.000088885 0.000006550 -0.000061728 15 6 -0.000295475 -0.001010657 -0.001194045 16 1 -0.000076570 -0.000159639 -0.000071047 17 1 -0.000048099 -0.000083380 -0.000163039 18 16 0.001167275 -0.000749450 0.000198029 19 8 0.001824513 0.000089752 0.000796287 ------------------------------------------------------------------- Cartesian Forces: Max 0.002787974 RMS 0.000775538 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007332784 at pt 36 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 = 0.26883 NET REACTION COORDINATE UP TO THIS POINT = 6.45388 # 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 -2.834731 -1.112447 -0.349250 2 6 0 -1.607073 -1.556878 0.147515 3 6 0 -0.618117 -0.624108 0.484302 4 6 0 -0.876521 0.757913 0.355394 5 6 0 -2.122002 1.193660 -0.105022 6 6 0 -3.092872 0.256897 -0.473649 7 1 0 -3.593384 -1.836818 -0.644019 8 1 0 -1.414374 -2.622418 0.254587 9 1 0 -2.328508 2.258765 -0.202325 10 1 0 -4.051002 0.595239 -0.864931 11 8 0 3.186323 -0.473009 -0.045147 12 6 0 0.275021 1.697813 0.584815 13 1 0 0.055236 2.747486 0.304902 14 1 0 0.649622 1.673287 1.625313 15 6 0 0.758411 -1.033883 0.841977 16 1 0 1.068061 -0.687048 1.845432 17 1 0 0.917418 -2.124835 0.861225 18 16 0 1.808404 -0.280235 -0.478963 19 8 0 1.337687 1.348814 -0.312752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396939 0.000000 3 C 2.417987 1.400543 0.000000 4 C 2.798098 2.436222 1.411868 0.000000 5 C 2.426058 2.809696 2.431719 1.397527 0.000000 6 C 1.399005 2.425536 2.796114 2.418789 1.398570 7 H 1.089567 2.156461 3.405288 3.887518 3.411639 8 H 2.159177 1.088105 2.163339 3.424337 3.897757 9 H 3.412173 3.898974 3.421674 2.161452 1.089294 10 H 2.159035 3.410197 3.884834 3.404847 2.157917 11 O 6.062545 4.918184 3.844075 4.264071 5.564143 12 C 4.294252 3.785040 2.489803 1.504027 2.544753 13 H 4.866098 4.616882 3.442853 2.197526 2.706064 14 H 4.878517 4.208387 2.861310 2.186256 3.302424 15 C 3.786273 2.520182 1.480093 2.473924 3.762385 16 H 4.497708 3.285706 2.167909 2.844209 4.185431 17 H 4.070480 2.684215 2.179936 3.432830 4.602621 18 S 4.718909 3.699699 2.633273 2.997119 4.214296 19 O 4.844400 4.162512 2.890136 2.387111 3.469391 6 7 8 9 10 6 C 0.000000 7 H 2.159440 0.000000 8 H 3.411472 2.484501 0.000000 9 H 2.159941 4.309154 4.987019 0.000000 10 H 1.088847 2.484576 4.307951 2.484623 0.000000 11 O 6.335982 6.941401 5.086867 6.156351 7.361526 12 C 3.813042 5.382212 4.650538 2.777160 4.693816 13 H 4.088980 5.935379 5.567599 2.485631 4.781408 14 H 4.518635 5.955989 4.959037 3.542923 5.427648 15 C 4.269586 4.668084 2.754899 4.632620 5.357054 16 H 4.856185 5.408179 3.526886 4.940425 5.932548 17 H 4.851491 4.764037 2.460255 5.557259 5.921454 18 S 4.930623 5.624011 4.050952 4.861799 5.937008 19 O 4.565964 5.879919 4.864812 3.779046 5.469072 11 12 13 14 15 11 O 0.000000 12 C 3.685784 0.000000 13 H 4.505311 1.108363 0.000000 14 H 3.719123 1.106148 1.802965 0.000000 15 C 2.645057 2.786030 3.883511 2.820322 0.000000 16 H 2.847303 2.811696 3.898086 2.407223 1.105938 17 H 2.949232 3.886093 4.979194 3.883462 1.102647 18 S 1.457402 2.719478 3.585407 3.096289 1.848067 19 O 2.609235 1.434115 1.995611 2.082021 2.710388 16 17 18 19 16 H 0.000000 17 H 1.748882 0.000000 18 S 2.473139 2.447960 0.000000 19 O 2.979126 3.690675 1.703820 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2396625 0.7305984 0.6014663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9862992069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000512 -0.000198 -0.000019 Rot= 1.000000 -0.000036 -0.000109 0.000055 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) = -0.742879821460E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-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=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.89D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-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 -0.001237116 0.000181582 0.001308013 2 6 -0.000750496 -0.000098156 -0.000314927 3 6 -0.000144823 -0.000434698 -0.001287450 4 6 0.000198999 -0.000339235 -0.001265509 5 6 -0.000047386 -0.000085337 -0.000293267 6 6 -0.000882512 0.000277972 0.001320254 7 1 -0.000134284 0.000052456 0.000226783 8 1 -0.000078730 -0.000011084 -0.000043131 9 1 0.000024359 -0.000005875 -0.000040040 10 1 -0.000078361 0.000041907 0.000230708 11 8 0.000496246 0.002149707 0.001871235 12 6 0.000084061 -0.000257668 -0.000811843 13 1 0.000010293 -0.000031317 -0.000092831 14 1 -0.000074298 -0.000003718 -0.000056071 15 6 -0.000238656 -0.000856740 -0.001202753 16 1 -0.000067874 -0.000147456 -0.000077682 17 1 -0.000039685 -0.000066641 -0.000166444 18 16 0.001655919 -0.000360227 0.000203175 19 8 0.001304343 -0.000005474 0.000491779 ------------------------------------------------------------------- Cartesian Forces: Max 0.002149707 RMS 0.000684264 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008105972 at pt 36 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 = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 6.72273 # 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 -2.845253 -1.110760 -0.338392 2 6 0 -1.613204 -1.557838 0.145196 3 6 0 -0.619179 -0.627447 0.473644 4 6 0 -0.875038 0.755083 0.345290 5 6 0 -2.122523 1.193385 -0.107083 6 6 0 -3.100506 0.259038 -0.462842 7 1 0 -3.609489 -1.833441 -0.622694 8 1 0 -1.422133 -2.623839 0.250698 9 1 0 -2.326357 2.258907 -0.205782 10 1 0 -4.061943 0.599698 -0.843851 11 8 0 3.190199 -0.460712 -0.032825 12 6 0 0.275325 1.695570 0.578214 13 1 0 0.055747 2.744817 0.296023 14 1 0 0.642993 1.672645 1.621424 15 6 0 0.756426 -1.040833 0.831367 16 1 0 1.061979 -0.701417 1.838840 17 1 0 0.913577 -2.132248 0.843922 18 16 0 1.814126 -0.280883 -0.478416 19 8 0 1.344998 1.348560 -0.310548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397026 0.000000 3 C 2.418346 1.400567 0.000000 4 C 2.798310 2.436089 1.411853 0.000000 5 C 2.425886 2.809320 2.431607 1.397487 0.000000 6 C 1.398924 2.425452 2.796398 2.419059 1.398577 7 H 1.089565 2.156564 3.405631 3.887759 3.411538 8 H 2.159098 1.088115 2.163335 3.424233 3.897402 9 H 3.411963 3.898630 3.421566 2.161364 1.089324 10 H 2.159048 3.410205 3.885138 3.405079 2.157925 11 O 6.078044 4.930320 3.846515 4.259963 5.564761 12 C 4.295772 3.786649 2.491482 1.504029 2.543914 13 H 4.866596 4.617466 3.443725 2.197233 2.704496 14 H 4.874021 4.207813 2.863722 2.185144 3.296287 15 C 3.787522 2.520570 1.480252 2.474522 3.763080 16 H 4.491588 3.280014 2.166917 2.846773 4.185444 17 H 4.070640 2.683801 2.179650 3.432850 4.602407 18 S 4.734777 3.710269 2.635811 2.997219 4.220019 19 O 4.858727 4.172027 2.894401 2.389749 3.476950 6 7 8 9 10 6 C 0.000000 7 H 2.159418 0.000000 8 H 3.411313 2.484364 0.000000 9 H 2.159829 4.309008 4.986702 0.000000 10 H 1.088842 2.484711 4.307879 2.484424 0.000000 11 O 6.346332 6.961903 5.102266 6.152937 7.373994 12 C 3.813614 5.384039 4.652517 2.775022 4.694155 13 H 4.088631 5.936198 5.568541 2.482406 4.780818 14 H 4.511788 5.950824 4.960182 3.535453 5.418968 15 C 4.270898 4.669447 2.754851 4.633305 5.358580 16 H 4.852473 5.400300 3.519761 4.942147 5.928263 17 H 4.851675 4.764281 2.459496 5.557094 5.921816 18 S 4.944226 5.643301 4.061333 4.865025 5.952911 19 O 4.579602 5.896567 4.873598 3.783987 5.484543 11 12 13 14 15 11 O 0.000000 12 C 3.676875 0.000000 13 H 4.495369 1.108498 0.000000 14 H 3.711605 1.106343 1.803081 0.000000 15 C 2.647002 2.789883 3.886990 2.828430 0.000000 16 H 2.844361 2.820203 3.907597 2.420534 1.106150 17 H 2.957317 3.889750 4.982152 3.892934 1.102743 18 S 1.457555 2.718592 3.584204 3.097927 1.847102 19 O 2.599108 1.433357 1.994901 2.080952 2.712856 16 17 18 19 16 H 0.000000 17 H 1.749047 0.000000 18 S 2.472296 2.446859 0.000000 19 O 2.983685 3.692553 1.703921 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2498417 0.7283156 0.5993278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9093491549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000524 -0.000204 -0.000037 Rot= 1.000000 -0.000053 -0.000113 0.000055 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) = -0.746529887766E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.83D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.92D-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 -0.001113801 0.000177491 0.001194166 2 6 -0.000707073 -0.000060772 -0.000247624 3 6 -0.000150894 -0.000375256 -0.001165112 4 6 0.000097526 -0.000294515 -0.001069179 5 6 -0.000116919 -0.000068612 -0.000200048 6 6 -0.000810862 0.000264390 0.001175385 7 1 -0.000115420 0.000050454 0.000205813 8 1 -0.000074039 -0.000007360 -0.000034296 9 1 0.000014347 -0.000004694 -0.000027473 10 1 -0.000068462 0.000038262 0.000200915 11 8 0.000525886 0.001642861 0.001843735 12 6 0.000022811 -0.000253373 -0.000708504 13 1 0.000005600 -0.000027488 -0.000076605 14 1 -0.000059654 -0.000010330 -0.000050499 15 6 -0.000192051 -0.000738690 -0.001199284 16 1 -0.000059437 -0.000138900 -0.000083480 17 1 -0.000033501 -0.000052324 -0.000168570 18 16 0.001921886 -0.000084320 0.000186182 19 8 0.000914059 -0.000056822 0.000224478 ------------------------------------------------------------------- Cartesian Forces: Max 0.001921886 RMS 0.000620769 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008694350 at pt 36 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 = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 6.99166 # 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 -2.855707 -1.108959 -0.327468 2 6 0 -1.619491 -1.558608 0.143134 3 6 0 -0.620353 -0.630590 0.462954 4 6 0 -0.874172 0.752380 0.335836 5 6 0 -2.123664 1.193207 -0.108495 6 6 0 -3.108244 0.261272 -0.452097 7 1 0 -3.625239 -1.829996 -0.601448 8 1 0 -1.430058 -2.625054 0.247171 9 1 0 -2.325024 2.259131 -0.208191 10 1 0 -4.072690 0.604148 -0.823354 11 8 0 3.194429 -0.450281 -0.019297 12 6 0 0.275269 1.693191 0.571755 13 1 0 0.055937 2.742159 0.287905 14 1 0 0.637170 1.671307 1.617169 15 6 0 0.754612 -1.047518 0.819726 16 1 0 1.056233 -0.716337 1.831355 17 1 0 0.909964 -2.139364 0.824691 18 16 0 1.821144 -0.280782 -0.477904 19 8 0 1.350627 1.348001 -0.309850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397097 0.000000 3 C 2.418762 1.400636 0.000000 4 C 2.798399 2.435837 1.411804 0.000000 5 C 2.425656 2.808914 2.431612 1.397494 0.000000 6 C 1.398871 2.425417 2.796844 2.419319 1.398557 7 H 1.089559 2.156636 3.406005 3.887871 3.411376 8 H 2.158988 1.088125 2.163347 3.424023 3.897013 9 H 3.411727 3.898248 3.421524 2.161304 1.089347 10 H 2.159094 3.410249 3.885589 3.405321 2.157942 11 O 6.093683 4.942530 3.849369 4.257467 5.566968 12 C 4.296936 3.787880 2.492777 1.503994 2.543149 13 H 4.866977 4.617859 3.444336 2.196957 2.703155 14 H 4.869465 4.206859 2.865713 2.184124 3.290700 15 C 3.788698 2.520983 1.480420 2.475221 3.763896 16 H 4.485303 3.273991 2.165829 2.849592 4.185825 17 H 4.070563 2.683271 2.179248 3.432827 4.602148 18 S 4.751993 3.722432 2.639789 2.999054 4.227365 19 O 4.871366 4.180332 2.897726 2.391946 3.483562 6 7 8 9 10 6 C 0.000000 7 H 2.159396 0.000000 8 H 3.411182 2.484169 0.000000 9 H 2.159714 4.308848 4.986339 0.000000 10 H 1.088831 2.484857 4.307816 2.484297 0.000000 11 O 6.357461 6.982148 5.117277 6.151501 7.387108 12 C 3.814030 5.385464 4.654109 2.773108 4.694369 13 H 4.088330 5.936886 5.569274 2.479597 4.780329 14 H 4.505351 5.945547 4.960751 3.528749 5.410894 15 C 4.272250 4.670664 2.754854 4.634079 5.360089 16 H 4.848994 5.392119 3.512048 4.944296 5.924274 17 H 4.851725 4.764205 2.458684 5.556865 5.921972 18 S 4.959168 5.663781 4.073286 4.869765 5.969901 19 O 4.591595 5.911340 4.881357 3.788259 5.498125 11 12 13 14 15 11 O 0.000000 12 C 3.669511 0.000000 13 H 4.487336 1.108608 0.000000 14 H 3.703881 1.106500 1.803191 0.000000 15 C 2.648275 2.793339 3.890068 2.835792 0.000000 16 H 2.840349 2.828838 3.917146 2.433585 1.106368 17 H 2.963798 3.892980 4.984653 3.901750 1.102854 18 S 1.457726 2.718102 3.583378 3.098674 1.846407 19 O 2.591881 1.432752 1.994295 2.080133 2.714716 16 17 18 19 16 H 0.000000 17 H 1.749220 0.000000 18 S 2.471331 2.445676 0.000000 19 O 2.988799 3.693654 1.703691 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2600414 0.7258456 0.5970853 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8243650195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000517 -0.000209 -0.000056 Rot= 1.000000 -0.000071 -0.000117 0.000055 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) = -0.749825641267E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.96D-08 Max=1.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.48D-09 Max=5.44D-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 -0.000989011 0.000166959 0.001081120 2 6 -0.000646656 -0.000034818 -0.000207485 3 6 -0.000147565 -0.000321585 -0.001056394 4 6 0.000033067 -0.000252280 -0.000906041 5 6 -0.000158437 -0.000053817 -0.000110753 6 6 -0.000737650 0.000245164 0.001064017 7 1 -0.000098735 0.000046954 0.000184698 8 1 -0.000067258 -0.000004717 -0.000029298 9 1 0.000006737 -0.000003346 -0.000015354 10 1 -0.000060295 0.000034408 0.000177907 11 8 0.000493936 0.001266077 0.001835451 12 6 -0.000008108 -0.000239149 -0.000631405 13 1 0.000002711 -0.000023608 -0.000064243 14 1 -0.000045789 -0.000014139 -0.000045825 15 6 -0.000155146 -0.000647738 -0.001179422 16 1 -0.000051653 -0.000131833 -0.000087656 17 1 -0.000029013 -0.000040210 -0.000168028 18 16 0.002027942 0.000094019 0.000159458 19 8 0.000630922 -0.000086343 -0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027942 RMS 0.000573619 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 23 Maximum DWI gradient std dev = 0.009182180 at pt 36 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 = 0.26903 NET REACTION COORDINATE UP TO THIS POINT = 7.26069 # 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 -2.865834 -1.107113 -0.316718 2 6 0 -1.625695 -1.559220 0.141178 3 6 0 -0.621570 -0.633503 0.452362 4 6 0 -0.873749 0.749859 0.327085 5 6 0 -2.125278 1.193125 -0.109155 6 6 0 -3.115905 0.263536 -0.441389 7 1 0 -3.640298 -1.826564 -0.580755 8 1 0 -1.437806 -2.626091 0.243738 9 1 0 -2.324429 2.259432 -0.209376 10 1 0 -4.083124 0.608514 -0.803329 11 8 0 3.198640 -0.441416 -0.004576 12 6 0 0.275042 1.690773 0.565393 13 1 0 0.055940 2.739585 0.280437 14 1 0 0.632365 1.669466 1.612526 15 6 0 0.752956 -1.053955 0.807310 16 1 0 1.050917 -0.731692 1.823139 17 1 0 0.906550 -2.146183 0.803957 18 16 0 1.829013 -0.280126 -0.477468 19 8 0 1.354815 1.347211 -0.310669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419197 1.400734 0.000000 4 C 2.798433 2.435535 1.411728 0.000000 5 C 2.425407 2.808497 2.431667 1.397539 0.000000 6 C 1.398841 2.425397 2.797352 2.419572 1.398520 7 H 1.089550 2.156684 3.406383 3.887920 3.411190 8 H 2.158859 1.088133 2.163370 3.423761 3.896609 9 H 3.411490 3.897848 3.421505 2.161267 1.089365 10 H 2.159157 3.410297 3.886093 3.405569 2.157964 11 O 6.108882 4.954285 3.852232 4.255994 5.570167 12 C 4.297835 3.788828 2.493782 1.503938 2.542479 13 H 4.867282 4.618118 3.444749 2.196704 2.702042 14 H 4.865056 4.205724 2.867403 2.183212 3.285678 15 C 3.789711 2.521310 1.480571 2.475991 3.764772 16 H 4.478936 3.267728 2.164690 2.852632 4.186513 17 H 4.070192 2.682548 2.178755 3.432773 4.601818 18 S 4.769836 3.735480 2.644771 3.002181 4.235863 19 O 4.882379 4.187475 2.900266 2.393754 3.489326 6 7 8 9 10 6 C 0.000000 7 H 2.159382 0.000000 8 H 3.411064 2.483950 0.000000 9 H 2.159598 4.308688 4.985955 0.000000 10 H 1.088817 2.485003 4.307752 2.484214 0.000000 11 O 6.368771 7.001549 5.131383 6.151489 7.400300 12 C 3.814333 5.386576 4.655387 2.771441 4.694496 13 H 4.088086 5.937469 5.569838 2.477220 4.779943 14 H 4.499415 5.940400 4.960947 3.522785 5.403500 15 C 4.273537 4.671652 2.754753 4.634920 5.361495 16 H 4.845717 5.383767 3.503854 4.946807 5.920546 17 H 4.851575 4.763760 2.457673 5.556574 5.921872 18 S 4.974845 5.684673 4.086048 4.875685 5.987422 19 O 4.602041 5.924268 4.888069 3.791997 5.509951 11 12 13 14 15 11 O 0.000000 12 C 3.663130 0.000000 13 H 4.480688 1.108698 0.000000 14 H 3.695485 1.106626 1.803297 0.000000 15 C 2.648723 2.796509 3.892862 2.842523 0.000000 16 H 2.835051 2.837648 3.926789 2.446447 1.106590 17 H 2.968777 3.895889 4.986817 3.910006 1.102980 18 S 1.457916 2.717872 3.582856 3.098540 1.845904 19 O 2.587000 1.432282 1.993787 2.079534 2.716194 16 17 18 19 16 H 0.000000 17 H 1.749388 0.000000 18 S 2.470250 2.444414 0.000000 19 O 2.994550 3.694203 1.703206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2700565 0.7233196 0.5948296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7369762996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000090 -0.000119 0.000053 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) = -0.752844585659E-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=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000870515 0.000155040 0.000971650 2 6 -0.000580492 -0.000017377 -0.000188578 3 6 -0.000138462 -0.000275527 -0.000959563 4 6 -0.000005481 -0.000215273 -0.000770453 5 6 -0.000178910 -0.000040496 -0.000029396 6 6 -0.000666801 0.000225977 0.000978098 7 1 -0.000084522 0.000042745 0.000164173 8 1 -0.000059850 -0.000002919 -0.000027381 9 1 0.000001389 -0.000002015 -0.000004295 10 1 -0.000053172 0.000030836 0.000160390 11 8 0.000426381 0.001001044 0.001826242 12 6 -0.000018625 -0.000221065 -0.000574453 13 1 0.000001207 -0.000020217 -0.000055064 14 1 -0.000033285 -0.000015958 -0.000042353 15 6 -0.000126307 -0.000576873 -0.001143851 16 1 -0.000044868 -0.000125248 -0.000089892 17 1 -0.000025741 -0.000030230 -0.000164687 18 16 0.002031602 0.000195062 0.000134977 19 8 0.000426451 -0.000107506 -0.000185564 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031602 RMS 0.000535400 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009664107 at pt 36 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 = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 7.52979 # 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 -2.875487 -1.105249 -0.306312 2 6 0 -1.631662 -1.559703 0.139178 3 6 0 -0.622780 -0.636190 0.441945 4 6 0 -0.873620 0.747531 0.319041 5 6 0 -2.127220 1.193139 -0.109013 6 6 0 -3.123375 0.265812 -0.430670 7 1 0 -3.654491 -1.823171 -0.560940 8 1 0 -1.445173 -2.626981 0.240129 9 1 0 -2.324443 2.259816 -0.209257 10 1 0 -4.093181 0.612789 -0.783621 11 8 0 3.202577 -0.433712 0.011239 12 6 0 0.274789 1.688371 0.559071 13 1 0 0.055873 2.737119 0.273461 14 1 0 0.628680 1.667291 1.607477 15 6 0 0.751440 -1.060182 0.794370 16 1 0 1.046040 -0.747356 1.814366 17 1 0 0.903295 -2.152729 0.782151 18 16 0 1.837388 -0.279112 -0.477105 19 8 0 1.357798 1.346206 -0.312949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419627 1.400852 0.000000 4 C 2.798452 2.435222 1.411633 0.000000 5 C 2.425164 2.808081 2.431736 1.397610 0.000000 6 C 1.398828 2.425375 2.797863 2.419818 1.398472 7 H 1.089539 2.156715 3.406755 3.887946 3.411000 8 H 2.158718 1.088141 2.163402 3.423482 3.896205 9 H 3.411265 3.897446 3.421487 2.161249 1.089378 10 H 2.159226 3.410331 3.886597 3.405817 2.157985 11 O 6.123289 4.965288 3.854849 4.255051 5.573854 12 C 4.298540 3.789572 2.494581 1.503875 2.541897 13 H 4.867525 4.618277 3.445021 2.196473 2.701121 14 H 4.860942 4.204586 2.868910 2.182414 3.281181 15 C 3.790532 2.521502 1.480694 2.476809 3.765667 16 H 4.472554 3.261326 2.163529 2.855832 4.187421 17 H 4.069540 2.681622 2.178195 3.432696 4.601416 18 S 4.787782 3.748869 2.650393 3.006227 4.245130 19 O 4.891868 4.193518 2.902145 2.395213 3.494334 6 7 8 9 10 6 C 0.000000 7 H 2.159376 0.000000 8 H 3.410951 2.483729 0.000000 9 H 2.159483 4.308537 4.985565 0.000000 10 H 1.088802 2.485143 4.307682 2.484154 0.000000 11 O 6.379834 7.019784 5.144356 6.152371 7.413167 12 C 3.814549 5.387449 4.656422 2.769998 4.694556 13 H 4.087881 5.937952 5.570262 2.475225 4.779628 14 H 4.494008 5.935564 4.960976 3.517463 5.396785 15 C 4.274713 4.672392 2.754478 4.635808 5.362764 16 H 4.842594 5.375356 3.495333 4.949575 5.917020 17 H 4.851221 4.762974 2.456421 5.556234 5.921528 18 S 4.990818 5.705425 4.099038 4.882493 6.005088 19 O 4.611075 5.935444 4.893746 3.795304 5.520199 11 12 13 14 15 11 O 0.000000 12 C 3.657226 0.000000 13 H 4.474894 1.108769 0.000000 14 H 3.686073 1.106724 1.803397 0.000000 15 C 2.648364 2.799484 3.895466 2.848741 0.000000 16 H 2.828479 2.846640 3.936545 2.459169 1.106816 17 H 2.972545 3.898568 4.988737 3.917796 1.103117 18 S 1.458123 2.717787 3.582568 3.097570 1.845535 19 O 2.583876 1.431923 1.993370 2.079122 2.717449 16 17 18 19 16 H 0.000000 17 H 1.749547 0.000000 18 S 2.469073 2.443091 0.000000 19 O 3.000944 3.694368 1.702531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2797793 0.7208278 0.5926246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6513960996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000469 -0.000211 -0.000092 Rot= 1.000000 -0.000107 -0.000121 0.000051 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) = -0.755637132621E-01 A.U. after 12 cycles NFock= 11 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=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.18D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.77D-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 -0.000762283 0.000144327 0.000867936 2 6 -0.000515697 -0.000005651 -0.000184410 3 6 -0.000126333 -0.000236954 -0.000873370 4 6 -0.000027260 -0.000184082 -0.000656931 5 6 -0.000185114 -0.000028357 0.000042482 6 6 -0.000600496 0.000209435 0.000909940 7 1 -0.000072585 0.000038445 0.000144826 8 1 -0.000052707 -0.000001678 -0.000027594 9 1 -0.000002118 -0.000000818 0.000005508 10 1 -0.000046718 0.000027738 0.000146887 11 8 0.000343913 0.000823202 0.001805729 12 6 -0.000017031 -0.000202665 -0.000531656 13 1 0.000000661 -0.000017463 -0.000048306 14 1 -0.000022368 -0.000016478 -0.000039989 15 6 -0.000103793 -0.000520658 -0.001095910 16 1 -0.000039203 -0.000118796 -0.000090331 17 1 -0.000023312 -0.000022203 -0.000159070 18 16 0.001975838 0.000239672 0.000119072 19 8 0.000276607 -0.000127016 -0.000334814 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975838 RMS 0.000502282 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010199156 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 7.79894 # 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 -2.884596 -1.103373 -0.296362 2 6 0 -1.637312 -1.560081 0.137012 3 6 0 -0.623951 -0.638675 0.431744 4 6 0 -0.873673 0.745387 0.311682 5 6 0 -2.129377 1.193254 -0.108059 6 6 0 -3.130586 0.268104 -0.419904 7 1 0 -3.667756 -1.819816 -0.542204 8 1 0 -1.452063 -2.627755 0.236124 9 1 0 -2.324934 2.260294 -0.207811 10 1 0 -4.102835 0.617000 -0.764086 11 8 0 3.206094 -0.426770 0.028003 12 6 0 0.274612 1.686009 0.552740 13 1 0 0.055823 2.734760 0.266826 14 1 0 0.626145 1.664914 1.602018 15 6 0 0.750041 -1.066240 0.781119 16 1 0 1.041563 -0.763221 1.805202 17 1 0 0.900158 -2.159028 0.759655 18 16 0 1.846025 -0.277915 -0.476789 19 8 0 1.359770 1.344966 -0.316604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420040 1.400984 0.000000 4 C 2.798471 2.434920 1.411524 0.000000 5 C 2.424935 2.807676 2.431801 1.397698 0.000000 6 C 1.398829 2.425342 2.798351 2.420056 1.398417 7 H 1.089527 2.156734 3.407113 3.887966 3.410819 8 H 2.158571 1.088149 2.163441 3.423204 3.895809 9 H 3.411059 3.897049 3.421461 2.161244 1.089388 10 H 2.159296 3.410347 3.887076 3.406060 2.158003 11 O 6.136734 4.975425 3.857092 4.254283 5.577656 12 C 4.299095 3.790169 2.495238 1.503808 2.541383 13 H 4.867700 4.618356 3.445192 2.196265 2.700347 14 H 4.857218 4.203579 2.870332 2.181732 3.277153 15 C 3.791164 2.521549 1.480787 2.477662 3.766564 16 H 4.466205 3.254875 2.162368 2.859131 4.188463 17 H 4.068653 2.680518 2.177593 3.432606 4.600958 18 S 4.805487 3.762225 2.656381 3.010911 4.254893 19 O 4.899940 4.198519 2.903447 2.396352 3.498664 6 7 8 9 10 6 C 0.000000 7 H 2.159379 0.000000 8 H 3.410837 2.483517 0.000000 9 H 2.159370 4.308397 4.985179 0.000000 10 H 1.088788 2.485276 4.307604 2.484108 0.000000 11 O 6.390382 7.036727 5.156168 6.153714 7.425450 12 C 3.814690 5.388133 4.657275 2.768733 4.694556 13 H 4.087687 5.938327 5.570567 2.473540 4.779343 14 H 4.489128 5.931157 4.961010 3.512667 5.390717 15 C 4.275768 4.672900 2.754017 4.636732 5.363895 16 H 4.839582 5.366972 3.486640 4.952491 5.913635 17 H 4.850693 4.761906 2.454941 5.555864 5.920985 18 S 5.006797 5.725689 4.111857 4.889964 6.022653 19 O 4.618830 5.944977 4.898410 3.798250 5.529035 11 12 13 14 15 11 O 0.000000 12 C 3.651407 0.000000 13 H 4.469510 1.108825 0.000000 14 H 3.675432 1.106799 1.803490 0.000000 15 C 2.647320 2.802332 3.897953 2.854545 0.000000 16 H 2.820785 2.855802 3.946410 2.471781 1.107046 17 H 2.975461 3.901081 4.990485 3.925200 1.103259 18 S 1.458342 2.717769 3.582456 3.095825 1.845256 19 O 2.581999 1.431655 1.993036 2.078865 2.718580 16 17 18 19 16 H 0.000000 17 H 1.749697 0.000000 18 S 2.467826 2.441730 0.000000 19 O 3.007951 3.694259 1.701719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2891654 0.7184238 0.5905100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5703462833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000437 -0.000209 -0.000107 Rot= 1.000000 -0.000124 -0.000121 0.000050 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) = -0.758237286954E-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=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000665845 0.000135774 0.000771339 2 6 -0.000455881 0.000002457 -0.000189250 3 6 -0.000113139 -0.000204986 -0.000796563 4 6 -0.000038779 -0.000158177 -0.000560985 5 6 -0.000182186 -0.000017267 0.000104675 6 6 -0.000539751 0.000195918 0.000853658 7 1 -0.000062600 0.000034409 0.000126985 8 1 -0.000046262 -0.000000752 -0.000029085 9 1 -0.000004235 0.000000177 0.000014029 10 1 -0.000040797 0.000025121 0.000136154 11 8 0.000259705 0.000708864 0.001771024 12 6 -0.000009004 -0.000185726 -0.000498309 13 1 0.000000732 -0.000015310 -0.000043290 14 1 -0.000013036 -0.000016221 -0.000038481 15 6 -0.000086076 -0.000475058 -0.001039757 16 1 -0.000034600 -0.000112409 -0.000089336 17 1 -0.000021450 -0.000015842 -0.000151889 18 16 0.001888888 0.000246308 0.000112935 19 8 0.000164316 -0.000147279 -0.000453855 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888888 RMS 0.000472549 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010799219 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 8.06813 # 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 -2.893140 -1.101478 -0.286939 2 6 0 -1.642613 -1.560368 0.134592 3 6 0 -0.625064 -0.640984 0.421780 4 6 0 -0.873833 0.743408 0.304976 5 6 0 -2.131659 1.193474 -0.106305 6 6 0 -3.137503 0.270428 -0.409066 7 1 0 -3.680093 -1.816483 -0.524662 8 1 0 -1.458447 -2.628433 0.231564 9 1 0 -2.325782 2.260876 -0.205053 10 1 0 -4.112079 0.621183 -0.744627 11 8 0 3.209120 -0.420251 0.045553 12 6 0 0.274573 1.683693 0.546364 13 1 0 0.055852 2.732492 0.260410 14 1 0 0.624745 1.662431 1.596152 15 6 0 0.748741 -1.072163 0.767730 16 1 0 1.037427 -0.779199 1.795783 17 1 0 0.897105 -2.165109 0.736776 18 16 0 1.854762 -0.276668 -0.476486 19 8 0 1.360881 1.343461 -0.321536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420435 1.401125 0.000000 4 C 2.798495 2.434633 1.411407 0.000000 5 C 2.424724 2.807283 2.431859 1.397798 0.000000 6 C 1.398840 2.425298 2.798808 2.420283 1.398356 7 H 1.089514 2.156742 3.407456 3.887987 3.410647 8 H 2.158420 1.088156 2.163484 3.422934 3.895426 9 H 3.410869 3.896663 3.421426 2.161249 1.089396 10 H 2.159364 3.410345 3.887525 3.406295 2.158016 11 O 6.149162 4.984687 3.858916 4.253458 5.581316 12 C 4.299533 3.790659 2.495795 1.503742 2.540915 13 H 4.867799 4.618361 3.445290 2.196076 2.699678 14 H 4.853941 4.202797 2.871741 2.181163 3.273538 15 C 3.791633 2.521464 1.480856 2.478544 3.767459 16 H 4.459927 3.248445 2.161218 2.862473 4.189569 17 H 4.067586 2.679273 2.176965 3.432513 4.600465 18 S 4.822740 3.775306 2.662545 3.016036 4.264963 19 O 4.906691 4.202529 2.904224 2.397191 3.502379 6 7 8 9 10 6 C 0.000000 7 H 2.159390 0.000000 8 H 3.410723 2.483315 0.000000 9 H 2.159259 4.308268 4.984802 0.000000 10 H 1.088774 2.485400 4.307519 2.484068 0.000000 11 O 6.400260 7.052366 5.166900 6.155192 7.436997 12 C 3.814765 5.388666 4.657993 2.767601 4.694498 13 H 4.087477 5.938585 5.570767 2.472096 4.779056 14 H 4.484762 5.927254 4.961180 3.508289 5.385253 15 C 4.276715 4.673207 2.753385 4.637688 5.364906 16 H 4.836643 5.358678 3.477907 4.955460 5.910344 17 H 4.850036 4.760620 2.453270 5.555483 5.920296 18 S 5.022606 5.745257 4.124256 4.897935 6.039970 19 O 4.625421 5.952977 4.902089 3.800882 5.536604 11 12 13 14 15 11 O 0.000000 12 C 3.645402 0.000000 13 H 4.464196 1.108867 0.000000 14 H 3.663456 1.106854 1.803573 0.000000 15 C 2.645750 2.805099 3.900367 2.860011 0.000000 16 H 2.812187 2.865106 3.956366 2.484294 1.107276 17 H 2.977874 3.903471 4.992106 3.932274 1.103405 18 S 1.458569 2.717764 3.582477 3.093360 1.845039 19 O 2.580972 1.431459 1.992779 2.078741 2.719642 16 17 18 19 16 H 0.000000 17 H 1.749838 0.000000 18 S 2.466532 2.440353 0.000000 19 O 3.015517 3.693938 1.700808 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2982038 0.7161359 0.5885085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4953861126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000403 -0.000206 -0.000122 Rot= 1.000000 -0.000140 -0.000122 0.000049 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) = -0.760669753629E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.77D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-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 -0.000581078 0.000129226 0.000682618 2 6 -0.000402633 0.000008231 -0.000198704 3 6 -0.000100036 -0.000178325 -0.000727956 4 6 -0.000043998 -0.000136864 -0.000479206 5 6 -0.000173854 -0.000007315 0.000157459 6 6 -0.000484731 0.000185051 0.000805231 7 1 -0.000054258 0.000030781 0.000110788 8 1 -0.000040670 0.000000027 -0.000031172 9 1 -0.000005348 0.000000944 0.000021324 10 1 -0.000035361 0.000022900 0.000127285 11 8 0.000180579 0.000638397 0.001723482 12 6 0.000001941 -0.000170888 -0.000471155 13 1 0.000001168 -0.000013659 -0.000039497 14 1 -0.000005180 -0.000015543 -0.000037588 15 6 -0.000071909 -0.000437198 -0.000979313 16 1 -0.000030889 -0.000106144 -0.000087301 17 1 -0.000019968 -0.000010837 -0.000143821 18 16 0.001787699 0.000229593 0.000114782 19 8 0.000078525 -0.000168378 -0.000547256 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787699 RMS 0.000445470 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011449586 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.33733 # 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 -2.901127 -1.099555 -0.278082 2 6 0 -1.647561 -1.560574 0.131863 3 6 0 -0.626107 -0.643143 0.412065 4 6 0 -0.874045 0.741575 0.298892 5 6 0 -2.134001 1.193798 -0.103779 6 6 0 -3.144110 0.272796 -0.398151 7 1 0 -3.691539 -1.813158 -0.508369 8 1 0 -1.464340 -2.629032 0.226358 9 1 0 -2.326888 2.261569 -0.201025 10 1 0 -4.120911 0.625368 -0.725189 11 8 0 3.211626 -0.413891 0.063731 12 6 0 0.274710 1.681421 0.539925 13 1 0 0.056002 2.730295 0.254120 14 1 0 0.624435 1.659908 1.589895 15 6 0 0.747524 -1.077978 0.754333 16 1 0 1.033575 -0.795219 1.786222 17 1 0 0.894106 -2.170996 0.713748 18 16 0 1.863495 -0.275470 -0.476161 19 8 0 1.361251 1.341659 -0.327640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420812 1.401271 0.000000 4 C 2.798521 2.434362 1.411285 0.000000 5 C 2.424527 2.806905 2.431911 1.397905 0.000000 6 C 1.398859 2.425246 2.799238 2.420499 1.398291 7 H 1.089501 2.156743 3.407786 3.888007 3.410484 8 H 2.158267 1.088164 2.163533 3.422674 3.895056 9 H 3.410696 3.896290 3.421386 2.161261 1.089402 10 H 2.159430 3.410328 3.887945 3.406520 2.158025 11 O 6.160579 4.993118 3.860323 4.252425 5.584663 12 C 4.299872 3.791065 2.496281 1.503677 2.540476 13 H 4.867814 4.618294 3.445331 2.195906 2.699080 14 H 4.851141 4.202301 2.873184 2.180704 3.270285 15 C 3.791965 2.521269 1.480909 2.479453 3.768356 16 H 4.453746 3.242093 2.160088 2.865816 4.190684 17 H 4.066387 2.677924 2.176326 3.432424 4.599959 18 S 4.839419 3.787968 2.668754 3.021459 4.275207 19 O 4.912214 4.205597 2.904513 2.397747 3.505533 6 7 8 9 10 6 C 0.000000 7 H 2.159406 0.000000 8 H 3.410608 2.483121 0.000000 9 H 2.159150 4.308147 4.984438 0.000000 10 H 1.088761 2.485515 4.307427 2.484032 0.000000 11 O 6.409388 7.066749 5.176674 6.156567 7.447721 12 C 3.814778 5.389075 4.658607 2.766566 4.694383 13 H 4.087233 5.938722 5.570870 2.470835 4.778741 14 H 4.480886 5.923895 4.961574 3.504240 5.380353 15 C 4.277572 4.673348 2.752610 4.638673 5.365820 16 H 4.833756 5.350519 3.469240 4.958408 5.907112 17 H 4.849291 4.759176 2.451451 5.555109 5.919509 18 S 5.038133 5.764020 4.136093 4.906279 6.056949 19 O 4.630951 5.959548 4.904820 3.803239 5.543032 11 12 13 14 15 11 O 0.000000 12 C 3.639035 0.000000 13 H 4.458713 1.108898 0.000000 14 H 3.650121 1.106892 1.803646 0.000000 15 C 2.643813 2.807812 3.902738 2.865194 0.000000 16 H 2.802908 2.874522 3.966388 2.496715 1.107508 17 H 2.980074 3.905763 4.993629 3.939059 1.103550 18 S 1.458802 2.717737 3.582593 3.090235 1.844865 19 O 2.580507 1.431320 1.992594 2.078731 2.720656 16 17 18 19 16 H 0.000000 17 H 1.749976 0.000000 18 S 2.465215 2.438979 0.000000 19 O 3.023579 3.693434 1.699828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3068970 0.7139766 0.5866312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4272904514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000370 -0.000201 -0.000135 Rot= 1.000000 -0.000154 -0.000121 0.000048 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) = -0.762953834794E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-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 -0.000507315 0.000124328 0.000602141 2 6 -0.000356056 0.000012484 -0.000209601 3 6 -0.000087690 -0.000156047 -0.000666547 4 6 -0.000045408 -0.000119272 -0.000409226 5 6 -0.000162326 0.000001411 0.000201371 6 6 -0.000435197 0.000175921 0.000762095 7 1 -0.000047279 0.000027602 0.000096271 8 1 -0.000035917 0.000000749 -0.000033386 9 1 -0.000005742 0.000001463 0.000027442 10 1 -0.000030403 0.000020976 0.000119667 11 8 0.000109167 0.000596691 0.001666000 12 6 0.000013776 -0.000158174 -0.000448109 13 1 0.000001801 -0.000012405 -0.000036557 14 1 0.000001331 -0.000014654 -0.000037120 15 6 -0.000060381 -0.000405102 -0.000917750 16 1 -0.000027887 -0.000100076 -0.000084585 17 1 -0.000018733 -0.000006902 -0.000135407 18 16 0.001681998 0.000200415 0.000121974 19 8 0.000012261 -0.000189409 -0.000618675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681998 RMS 0.000420688 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012128896 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.60655 # 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 -2.908580 -1.097597 -0.269806 2 6 0 -1.652168 -1.560708 0.128800 3 6 0 -0.627077 -0.645175 0.402604 4 6 0 -0.874275 0.739867 0.293391 5 6 0 -2.136352 1.194224 -0.100524 6 6 0 -3.150399 0.275218 -0.387166 7 1 0 -3.702144 -1.809829 -0.493334 8 1 0 -1.469773 -2.629561 0.220466 9 1 0 -2.328166 2.262371 -0.195792 10 1 0 -4.129331 0.629578 -0.705748 11 8 0 3.213609 -0.407501 0.082389 12 6 0 0.275039 1.679187 0.533412 13 1 0 0.056300 2.728153 0.247890 14 1 0 0.625150 1.657393 1.583271 15 6 0 0.746378 -1.083706 0.741024 16 1 0 1.029956 -0.811227 1.776603 17 1 0 0.891145 -2.176706 0.690743 18 16 0 1.872152 -0.274384 -0.475790 19 8 0 1.360978 1.339541 -0.334805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397114 0.000000 3 C 2.421173 1.401421 0.000000 4 C 2.798546 2.434103 1.411162 0.000000 5 C 2.424343 2.806542 2.431962 1.398015 0.000000 6 C 1.398883 2.425189 2.799646 2.420701 1.398223 7 H 1.089488 2.156737 3.408103 3.888024 3.410328 8 H 2.158111 1.088171 2.163584 3.422424 3.894701 9 H 3.410534 3.895930 3.421346 2.161277 1.089406 10 H 2.159494 3.410302 3.888345 3.406733 2.158028 11 O 6.171018 5.000782 3.861333 4.251090 5.587580 12 C 4.300130 3.791406 2.496714 1.503613 2.540053 13 H 4.867739 4.618158 3.445328 2.195750 2.698528 14 H 4.848826 4.202123 2.874694 2.180349 3.267351 15 C 3.792187 2.520987 1.480951 2.480385 3.769257 16 H 4.447681 3.235857 2.158982 2.869130 4.191771 17 H 4.065100 2.676504 2.175686 3.432346 4.599458 18 S 4.855461 3.800131 2.674922 3.027079 4.285527 19 O 4.916603 4.207781 2.904347 2.398039 3.508179 6 7 8 9 10 6 C 0.000000 7 H 2.159425 0.000000 8 H 3.410493 2.482932 0.000000 9 H 2.159043 4.308034 4.984085 0.000000 10 H 1.088748 2.485622 4.307332 2.484001 0.000000 11 O 6.417724 7.079945 5.185622 6.157667 7.457577 12 C 3.814736 5.389380 4.659142 2.765596 4.694216 13 H 4.086943 5.938737 5.570884 2.469714 4.778383 14 H 4.477477 5.921097 4.962249 3.500449 5.375974 15 C 4.278359 4.673355 2.751722 4.639685 5.366659 16 H 4.830903 5.342527 3.460715 4.961283 5.903916 17 H 4.848495 4.757619 2.449525 5.554756 5.918665 18 S 5.053309 5.781927 4.147299 4.914896 6.073535 19 O 4.635520 5.964802 4.906653 3.805354 5.548435 11 12 13 14 15 11 O 0.000000 12 C 3.632200 0.000000 13 H 4.452899 1.108918 0.000000 14 H 3.635457 1.106914 1.803708 0.000000 15 C 2.641644 2.810487 3.905081 2.870139 0.000000 16 H 2.793151 2.884022 3.976453 2.509049 1.107739 17 H 2.982284 3.907973 4.995071 3.945589 1.103692 18 S 1.459037 2.717664 3.582773 3.086504 1.844724 19 O 2.580397 1.431231 1.992476 2.078818 2.721629 16 17 18 19 16 H 0.000000 17 H 1.750113 0.000000 18 S 2.463893 2.437623 0.000000 19 O 3.032065 3.692761 1.698803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3152512 0.7119497 0.5848827 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3663353772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000121 0.000047 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) = -0.765105280480E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000443467 0.000120533 0.000530025 2 6 -0.000315757 0.000015678 -0.000219884 3 6 -0.000076399 -0.000137301 -0.000611474 4 6 -0.000044405 -0.000104747 -0.000349349 5 6 -0.000149089 0.000008776 0.000236934 6 6 -0.000390677 0.000167823 0.000722676 7 1 -0.000041421 0.000024859 0.000083414 8 1 -0.000031921 0.000001460 -0.000035417 9 1 -0.000005635 0.000001735 0.000032450 10 1 -0.000025908 0.000019263 0.000112913 11 8 0.000045840 0.000572773 0.001601571 12 6 0.000025334 -0.000147296 -0.000427888 13 1 0.000002513 -0.000011450 -0.000034231 14 1 0.000006624 -0.000013674 -0.000036934 15 6 -0.000050802 -0.000377415 -0.000857409 16 1 -0.000025426 -0.000094278 -0.000081480 17 1 -0.000017660 -0.000003793 -0.000127040 18 16 0.001577104 0.000166270 0.000132071 19 8 -0.000038846 -0.000209216 -0.000670945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601571 RMS 0.000397935 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012821243 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.87577 # 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 -2.915528 -1.095601 -0.262105 2 6 0 -1.656456 -1.560776 0.125403 3 6 0 -0.627970 -0.647099 0.393397 4 6 0 -0.874495 0.738267 0.288432 5 6 0 -2.138671 1.194745 -0.096594 6 6 0 -3.156371 0.277696 -0.376122 7 1 0 -3.711972 -1.806488 -0.479529 8 1 0 -1.474790 -2.630028 0.213892 9 1 0 -2.329548 2.263277 -0.189439 10 1 0 -4.137344 0.633821 -0.686304 11 8 0 3.215070 -0.400954 0.101399 12 6 0 0.275567 1.676985 0.526822 13 1 0 0.056759 2.726049 0.241666 14 1 0 0.626809 1.654920 1.576307 15 6 0 0.745295 -1.089363 0.727867 16 1 0 1.026530 -0.827189 1.766984 17 1 0 0.888211 -2.182256 0.667874 18 16 0 1.880687 -0.273445 -0.475354 19 8 0 1.360152 1.337099 -0.342910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421520 1.401574 0.000000 4 C 2.798568 2.433853 1.411039 0.000000 5 C 2.424167 2.806192 2.432015 1.398127 0.000000 6 C 1.398910 2.425130 2.800039 2.420892 1.398151 7 H 1.089475 2.156726 3.408409 3.888036 3.410178 8 H 2.157954 1.088178 2.163639 3.422181 3.894359 9 H 3.410383 3.895582 3.421309 2.161295 1.089410 10 H 2.159555 3.410269 3.888729 3.406935 2.158028 11 O 6.180526 5.007746 3.861969 4.249393 5.589991 12 C 4.300317 3.791695 2.497108 1.503550 2.539636 13 H 4.867575 4.617953 3.445287 2.195609 2.698004 14 H 4.846986 4.202276 2.876289 2.180089 3.264696 15 C 3.792323 2.520635 1.480988 2.481341 3.770165 16 H 4.441742 3.229760 2.157903 2.872397 4.192808 17 H 4.063756 2.675040 2.175051 3.432282 4.598974 18 S 4.870842 3.811759 2.680990 3.032814 4.295845 19 O 4.919960 4.209147 2.903760 2.398090 3.510370 6 7 8 9 10 6 C 0.000000 7 H 2.159447 0.000000 8 H 3.410380 2.482747 0.000000 9 H 2.158939 4.307927 4.983745 0.000000 10 H 1.088736 2.485721 4.307233 2.483974 0.000000 11 O 6.425251 7.092032 5.193863 6.158369 7.466540 12 C 3.814645 5.389601 4.659618 2.764668 4.694001 13 H 4.086600 5.938632 5.570815 2.468698 4.777975 14 H 4.474502 5.918853 4.963232 3.496856 5.372076 15 C 4.279093 4.673254 2.750746 4.640722 5.367440 16 H 4.828078 5.334721 3.452380 4.964054 5.900743 17 H 4.847673 4.755987 2.447524 5.554432 5.917794 18 S 5.068092 5.798972 4.157857 4.923697 6.089691 19 O 4.639226 5.968856 4.907650 3.807262 5.552925 11 12 13 14 15 11 O 0.000000 12 C 3.624844 0.000000 13 H 4.446656 1.108930 0.000000 14 H 3.619540 1.106922 1.803757 0.000000 15 C 2.639347 2.813138 3.907408 2.874887 0.000000 16 H 2.783083 2.893585 3.986546 2.521309 1.107968 17 H 2.984662 3.910111 4.996441 3.951898 1.103829 18 S 1.459274 2.717526 3.582987 3.082226 1.844607 19 O 2.580496 1.431182 1.992421 2.078989 2.722559 16 17 18 19 16 H 0.000000 17 H 1.750252 0.000000 18 S 2.462579 2.436296 0.000000 19 O 3.040904 3.691920 1.697749 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3232729 0.7100539 0.5832628 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3124829826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000178 -0.000119 0.000047 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) = -0.767137056271E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.77D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-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 -0.000388398 0.000117403 0.000466155 2 6 -0.000281049 0.000018086 -0.000228278 3 6 -0.000066246 -0.000121482 -0.000562098 4 6 -0.000041840 -0.000092685 -0.000298313 5 6 -0.000135048 0.000014691 0.000264729 6 6 -0.000350674 0.000160184 0.000685991 7 1 -0.000036480 0.000022517 0.000072153 8 1 -0.000028579 0.000002176 -0.000037074 9 1 -0.000005183 0.000001779 0.000036403 10 1 -0.000021846 0.000017691 0.000106773 11 8 -0.000009755 0.000558971 0.001532735 12 6 0.000035904 -0.000137876 -0.000409684 13 1 0.000003221 -0.000010720 -0.000032362 14 1 0.000010815 -0.000012653 -0.000036911 15 6 -0.000042742 -0.000353188 -0.000799756 16 1 -0.000023379 -0.000088818 -0.000078216 17 1 -0.000016691 -0.000001300 -0.000118980 18 16 0.001475585 0.000131988 0.000143097 19 8 -0.000077615 -0.000226764 -0.000706364 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532735 RMS 0.000376920 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013521611 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.14501 # 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 -2.922011 -1.093567 -0.254954 2 6 0 -1.660450 -1.560784 0.121689 3 6 0 -0.628788 -0.648931 0.384437 4 6 0 -0.874684 0.736757 0.283968 5 6 0 -2.140929 1.195350 -0.092051 6 6 0 -3.162030 0.280226 -0.365037 7 1 0 -3.721091 -1.803133 -0.466890 8 1 0 -1.479441 -2.630438 0.206675 9 1 0 -2.330976 2.264274 -0.182065 10 1 0 -4.144958 0.638099 -0.666864 11 8 0 3.216019 -0.394175 0.120654 12 6 0 0.276289 1.674814 0.520156 13 1 0 0.057383 2.723971 0.235405 14 1 0 0.629315 1.652521 1.569034 15 6 0 0.744270 -1.094962 0.714896 16 1 0 1.023265 -0.843086 1.757402 17 1 0 0.885297 -2.187658 0.645208 18 16 0 1.889070 -0.272669 -0.474844 19 8 0 1.358858 1.334339 -0.351831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.421857 1.401727 0.000000 4 C 2.798583 2.433611 1.410919 0.000000 5 C 2.423998 2.805855 2.432074 1.398239 0.000000 6 C 1.398940 2.425070 2.800421 2.421070 1.398077 7 H 1.089463 2.156710 3.408706 3.888041 3.410031 8 H 2.157796 1.088185 2.163696 3.421946 3.894028 9 H 3.410239 3.895246 3.421276 2.161314 1.089413 10 H 2.159615 3.410232 3.889104 3.407126 2.158025 11 O 6.189155 5.014073 3.862256 4.247297 5.591844 12 C 4.300447 3.791943 2.497474 1.503487 2.539218 13 H 4.867322 4.617684 3.445215 2.195478 2.697496 14 H 4.845601 4.202757 2.877981 2.179916 3.262278 15 C 3.792390 2.520231 1.481025 2.482319 3.771082 16 H 4.435935 3.223814 2.156851 2.875608 4.193783 17 H 4.062378 2.673550 2.174427 3.432234 4.598514 18 S 4.885563 3.822851 2.686921 3.038597 4.306100 19 O 4.922393 4.209772 2.902790 2.397927 3.512166 6 7 8 9 10 6 C 0.000000 7 H 2.159469 0.000000 8 H 3.410268 2.482563 0.000000 9 H 2.158837 4.307824 4.983417 0.000000 10 H 1.088724 2.485813 4.307132 2.483950 0.000000 11 O 6.431969 7.103088 5.201502 6.158583 7.474607 12 C 3.814509 5.389751 4.660049 2.763767 4.693743 13 H 4.086201 5.938413 5.570669 2.467764 4.777512 14 H 4.471926 5.917141 4.964536 3.493409 5.368610 15 C 4.279787 4.673069 2.749703 4.641782 5.368176 16 H 4.825274 5.327108 3.444259 4.966704 5.897584 17 H 4.846844 4.754306 2.445476 5.554142 5.916916 18 S 5.082456 5.815177 4.167783 4.932604 6.105396 19 O 4.642172 5.971838 4.907885 3.808999 5.556617 11 12 13 14 15 11 O 0.000000 12 C 3.616950 0.000000 13 H 4.439930 1.108934 0.000000 14 H 3.602472 1.106919 1.803795 0.000000 15 C 2.637000 2.815775 3.909728 2.879484 0.000000 16 H 2.772839 2.903200 3.996660 2.533522 1.108195 17 H 2.987308 3.912188 4.997747 3.958024 1.103961 18 S 1.459512 2.717310 3.583208 3.077462 1.844509 19 O 2.580707 1.431167 1.992426 2.079229 2.723440 16 17 18 19 16 H 0.000000 17 H 1.750395 0.000000 18 S 2.461283 2.435007 0.000000 19 O 3.050026 3.690909 1.696682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3309680 0.7082848 0.5817683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2654822876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000281 -0.000183 -0.000166 Rot= 1.000000 -0.000187 -0.000118 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) = -0.769059645218E-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-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 -0.000340982 0.000114567 0.000410235 2 6 -0.000251229 0.000019894 -0.000234126 3 6 -0.000057224 -0.000108098 -0.000517780 4 6 -0.000038279 -0.000082630 -0.000255139 5 6 -0.000120802 0.000019136 0.000285338 6 6 -0.000314694 0.000152651 0.000651406 7 1 -0.000032279 0.000020531 0.000062402 8 1 -0.000025786 0.000002890 -0.000038258 9 1 -0.000004500 0.000001623 0.000039364 10 1 -0.000018179 0.000016217 0.000101093 11 8 -0.000058672 0.000550144 0.001461132 12 6 0.000045085 -0.000129539 -0.000392968 13 1 0.000003871 -0.000010149 -0.000030851 14 1 0.000014016 -0.000011615 -0.000036946 15 6 -0.000035855 -0.000331734 -0.000745660 16 1 -0.000021656 -0.000083724 -0.000074971 17 1 -0.000015796 0.000000758 -0.000111375 18 16 0.001378974 0.000100395 0.000154006 19 8 -0.000106013 -0.000241318 -0.000726904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461132 RMS 0.000357347 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014243869 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.41425 # 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 -2.928067 -1.091497 -0.248313 2 6 0 -1.664181 -1.560738 0.117685 3 6 0 -0.629532 -0.650686 0.375710 4 6 0 -0.874828 0.735322 0.279945 5 6 0 -2.143099 1.196025 -0.086964 6 6 0 -3.167386 0.282801 -0.353923 7 1 0 -3.729573 -1.799762 -0.455328 8 1 0 -1.483775 -2.630796 0.198872 9 1 0 -2.332400 2.265348 -0.173781 10 1 0 -4.152185 0.642407 -0.647437 11 8 0 3.216466 -0.387122 0.140065 12 6 0 0.277196 1.672670 0.513412 13 1 0 0.058166 2.721908 0.229067 14 1 0 0.632565 1.650223 1.561481 15 6 0 0.743296 -1.100516 0.702126 16 1 0 1.020134 -0.858917 1.747874 17 1 0 0.882401 -2.192926 0.622768 18 16 0 1.897283 -0.272054 -0.474254 19 8 0 1.357179 1.331275 -0.361441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396979 0.000000 3 C 2.422185 1.401881 0.000000 4 C 2.798592 2.433373 1.410802 0.000000 5 C 2.423833 2.805528 2.432138 1.398350 0.000000 6 C 1.398972 2.425011 2.800798 2.421237 1.398002 7 H 1.089452 2.156691 3.408995 3.888039 3.409887 8 H 2.157637 1.088191 2.163755 3.421716 3.893709 9 H 3.410100 3.894921 3.421251 2.161334 1.089415 10 H 2.159672 3.410194 3.889473 3.407306 2.158019 11 O 6.196957 5.019820 3.862214 4.244778 5.593107 12 C 4.300530 3.792160 2.497820 1.503425 2.538793 13 H 4.866985 4.617353 3.445117 2.195356 2.696992 14 H 4.844635 4.203554 2.879779 2.179819 3.260058 15 C 3.792403 2.519786 1.481064 2.483317 3.772008 16 H 4.430253 3.218014 2.155827 2.878766 4.194694 17 H 4.060984 2.672050 2.173817 3.432203 4.598082 18 S 4.899647 3.833423 2.692693 3.044375 4.316241 19 O 4.924019 4.209742 2.901480 2.397580 3.513628 6 7 8 9 10 6 C 0.000000 7 H 2.159492 0.000000 8 H 3.410158 2.482379 0.000000 9 H 2.158737 4.307723 4.983098 0.000000 10 H 1.088712 2.485899 4.307030 2.483929 0.000000 11 O 6.437888 7.113192 5.208627 6.158248 7.481785 12 C 3.814335 5.389845 4.660448 2.762878 4.693445 13 H 4.085745 5.938086 5.570452 2.466889 4.776991 14 H 4.469703 5.915924 4.966157 3.490062 5.365523 15 C 4.280449 4.672815 2.748611 4.642862 5.368876 16 H 4.822488 5.319680 3.436352 4.969233 5.894435 17 H 4.846022 4.752596 2.443400 5.553886 5.916045 18 S 5.096393 5.830588 4.177118 4.941550 6.120644 19 O 4.644464 5.973881 4.907441 3.810605 5.559625 11 12 13 14 15 11 O 0.000000 12 C 3.608524 0.000000 13 H 4.432702 1.108930 0.000000 14 H 3.584376 1.106906 1.803821 0.000000 15 C 2.634656 2.818408 3.912047 2.883976 0.000000 16 H 2.762520 2.912865 4.006802 2.545729 1.108421 17 H 2.990282 3.914213 4.998996 3.964012 1.104086 18 S 1.459751 2.717005 3.583409 3.072276 1.844426 19 O 2.580958 1.431182 1.992485 2.079525 2.724268 16 17 18 19 16 H 0.000000 17 H 1.750546 0.000000 18 S 2.460010 2.433761 0.000000 19 O 3.059371 3.689725 1.695613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3383426 0.7066363 0.5803938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2249451822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 -0.000117 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) = -0.770881241294E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-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 -0.000300128 0.000111698 0.000361785 2 6 -0.000225674 0.000021240 -0.000237166 3 6 -0.000049273 -0.000096700 -0.000477947 4 6 -0.000034130 -0.000074269 -0.000218945 5 6 -0.000106778 0.000022155 0.000299316 6 6 -0.000282264 0.000145080 0.000618506 7 1 -0.000028672 0.000018852 0.000054055 8 1 -0.000023449 0.000003584 -0.000038940 9 1 -0.000003672 0.000001301 0.000041417 10 1 -0.000014871 0.000014813 0.000095771 11 8 -0.000101459 0.000542908 0.001388005 12 6 0.000052671 -0.000121961 -0.000377363 13 1 0.000004427 -0.000009682 -0.000029620 14 1 0.000016329 -0.000010565 -0.000036935 15 6 -0.000029882 -0.000312512 -0.000695461 16 1 -0.000020188 -0.000078999 -0.000071870 17 1 -0.000014954 0.000002528 -0.000104291 18 16 0.001287527 0.000072909 0.000164040 19 8 -0.000125561 -0.000252379 -0.000734357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388005 RMS 0.000338894 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 = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014995688 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.68350 # 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 -2.933740 -1.089396 -0.242132 2 6 0 -1.667680 -1.560644 0.113424 3 6 0 -0.630206 -0.652378 0.367197 4 6 0 -0.874914 0.733948 0.276305 5 6 0 -2.145165 1.196757 -0.081403 6 6 0 -3.172453 0.285412 -0.342790 7 1 0 -3.737491 -1.796376 -0.444731 8 1 0 -1.487839 -2.631104 0.190551 9 1 0 -2.333782 2.266482 -0.164703 10 1 0 -4.159040 0.646735 -0.628029 11 8 0 3.216423 -0.379783 0.159563 12 6 0 0.278272 1.670554 0.506588 13 1 0 0.059099 2.719854 0.222615 14 1 0 0.636448 1.648050 1.553679 15 6 0 0.742369 -1.106038 0.689551 16 1 0 1.017114 -0.874695 1.738402 17 1 0 0.879522 -2.198071 0.600546 18 16 0 1.905318 -0.271589 -0.473583 19 8 0 1.355194 1.327931 -0.371617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396927 0.000000 3 C 2.422506 1.402034 0.000000 4 C 2.798594 2.433138 1.410689 0.000000 5 C 2.423670 2.805211 2.432210 1.398459 0.000000 6 C 1.399004 2.424953 2.801170 2.421395 1.397925 7 H 1.089441 2.156670 3.409278 3.888030 3.409743 8 H 2.157477 1.088198 2.163814 3.421491 3.893398 9 H 3.409965 3.894604 3.421233 2.161353 1.089416 10 H 2.159729 3.410154 3.889838 3.407479 2.158012 11 O 6.203984 5.025039 3.861861 4.241822 5.593762 12 C 4.300573 3.792354 2.498155 1.503363 2.538359 13 H 4.866566 4.616963 3.444995 2.195242 2.696485 14 H 4.844047 4.204647 2.881687 2.179789 3.257995 15 C 3.792373 2.519310 1.481108 2.484335 3.772942 16 H 4.424687 3.212350 2.154829 2.881879 4.195546 17 H 4.059585 2.670550 2.173223 3.432187 4.597678 18 S 4.913132 3.843509 2.698295 3.050103 4.326230 19 O 4.924956 4.209144 2.899876 2.397081 3.514818 6 7 8 9 10 6 C 0.000000 7 H 2.159514 0.000000 8 H 3.410050 2.482194 0.000000 9 H 2.158639 4.307624 4.982787 0.000000 10 H 1.088701 2.485979 4.306927 2.483911 0.000000 11 O 6.443026 7.122417 5.215312 6.157324 7.488090 12 C 3.814127 5.389895 4.660825 2.761990 4.693112 13 H 4.085232 5.937657 5.570170 2.466058 4.776412 14 H 4.467785 5.915154 4.968085 3.486770 5.362759 15 C 4.281086 4.672506 2.747481 4.643958 5.369548 16 H 4.819718 5.312422 3.428644 4.971650 5.891291 17 H 4.845211 4.750871 2.441313 5.553662 5.915186 18 S 5.109904 5.845264 4.185917 4.950473 6.135439 19 O 4.646210 5.975122 4.906406 3.812117 5.562063 11 12 13 14 15 11 O 0.000000 12 C 3.599589 0.000000 13 H 4.424977 1.108921 0.000000 14 H 3.565380 1.106886 1.803837 0.000000 15 C 2.632352 2.821051 3.914376 2.888414 0.000000 16 H 2.752205 2.922593 4.016987 2.557982 1.108644 17 H 2.993617 3.916196 5.000191 3.969911 1.104205 18 S 1.459991 2.716604 3.583567 3.066731 1.844353 19 O 2.581204 1.431222 1.992592 2.079865 2.725039 16 17 18 19 16 H 0.000000 17 H 1.750706 0.000000 18 S 2.458764 2.432560 0.000000 19 O 3.068882 3.688368 1.694549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454033 0.7051009 0.5791322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1903884003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000232 -0.000172 -0.000182 Rot= 1.000000 -0.000203 -0.000116 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) = -0.772607971277E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-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 -0.000264899 0.000108657 0.000320194 2 6 -0.000203716 0.000022219 -0.000237368 3 6 -0.000042315 -0.000087007 -0.000442076 4 6 -0.000029742 -0.000067232 -0.000188936 5 6 -0.000093176 0.000023859 0.000307317 6 6 -0.000253006 0.000137321 0.000586940 7 1 -0.000025544 0.000017425 0.000046984 8 1 -0.000021488 0.000004243 -0.000039120 9 1 -0.000002762 0.000000853 0.000042633 10 1 -0.000011871 0.000013457 0.000090733 11 8 -0.000138830 0.000535139 0.001314015 12 6 0.000058549 -0.000114894 -0.000362537 13 1 0.000004865 -0.000009281 -0.000028609 14 1 0.000017857 -0.000009505 -0.000036801 15 6 -0.000024655 -0.000295082 -0.000649134 16 1 -0.000018932 -0.000074630 -0.000068999 17 1 -0.000014155 0.000004132 -0.000097732 18 16 0.001201323 0.000050068 0.000172929 19 8 -0.000137502 -0.000259741 -0.000730432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314015 RMS 0.000321275 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015804310 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.95277 # 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 -2.939074 -1.087269 -0.236351 2 6 0 -1.670976 -1.560508 0.108945 3 6 0 -0.630813 -0.654018 0.358874 4 6 0 -0.874932 0.732620 0.272990 5 6 0 -2.147113 1.197529 -0.075437 6 6 0 -3.177247 0.288047 -0.331645 7 1 0 -3.744918 -1.792977 -0.434976 8 1 0 -1.491681 -2.631365 0.181787 9 1 0 -2.335090 2.267657 -0.154944 10 1 0 -4.165543 0.651075 -0.608639 11 8 0 3.215900 -0.372161 0.179093 12 6 0 0.279499 1.668468 0.499680 13 1 0 0.060165 2.717802 0.216014 14 1 0 0.640855 1.646023 1.545653 15 6 0 0.741485 -1.111540 0.677152 16 1 0 1.014185 -0.890445 1.728975 17 1 0 0.876658 -2.203106 0.578508 18 16 0 1.913176 -0.271258 -0.472831 19 8 0 1.352977 1.324334 -0.382243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396873 0.000000 3 C 2.422822 1.402187 0.000000 4 C 2.798590 2.432906 1.410580 0.000000 5 C 2.423510 2.804901 2.432287 1.398566 0.000000 6 C 1.399036 2.424897 2.801540 2.421545 1.397847 7 H 1.089431 2.156647 3.409556 3.888017 3.409601 8 H 2.157317 1.088204 2.163875 3.421270 3.893095 9 H 3.409832 3.894295 3.421221 2.161372 1.089417 10 H 2.159783 3.410115 3.890201 3.407645 2.158003 11 O 6.210288 5.029776 3.861213 4.238427 5.593802 12 C 4.300586 3.792534 2.498487 1.503300 2.537911 13 H 4.866069 4.616519 3.444856 2.195131 2.695969 14 H 4.843791 4.206012 2.883708 2.179813 3.256048 15 C 3.792306 2.518809 1.481158 2.485372 3.773883 16 H 4.419220 3.206801 2.153855 2.884960 4.196349 17 H 4.058189 2.669057 2.172644 3.432185 4.597299 18 S 4.926065 3.853151 2.703723 3.055743 4.336036 19 O 4.925323 4.208072 2.898025 2.396462 3.515798 6 7 8 9 10 6 C 0.000000 7 H 2.159535 0.000000 8 H 3.409943 2.482009 0.000000 9 H 2.158543 4.307526 4.982484 0.000000 10 H 1.088689 2.486056 4.306823 2.483896 0.000000 11 O 6.447407 7.130833 5.221621 6.155786 7.493546 12 C 3.813890 5.389909 4.661190 2.761094 4.692746 13 H 4.084663 5.937135 5.569828 2.465256 4.775774 14 H 4.466122 5.914779 4.970300 3.483491 5.360257 15 C 4.281702 4.672151 2.746321 4.645069 5.370195 16 H 4.816959 5.305309 3.421105 4.973972 5.888150 17 H 4.844416 4.749139 2.439225 5.553467 5.914343 18 S 5.123003 5.859273 4.194243 4.959325 6.149794 19 O 4.647512 5.975695 4.904871 3.813575 5.564045 11 12 13 14 15 11 O 0.000000 12 C 3.590180 0.000000 13 H 4.416774 1.108908 0.000000 14 H 3.545618 1.106861 1.803844 0.000000 15 C 2.630109 2.823716 3.916721 2.892849 0.000000 16 H 2.741952 2.932399 4.027239 2.570340 1.108865 17 H 2.997323 3.918149 5.001340 3.975772 1.104318 18 S 1.460232 2.716103 3.583663 3.060890 1.844287 19 O 2.581410 1.431282 1.992743 2.080237 2.725752 16 17 18 19 16 H 0.000000 17 H 1.750876 0.000000 18 S 2.457545 2.431403 0.000000 19 O 3.078517 3.686835 1.693501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3521575 0.7036706 0.5779754 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1612748498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000209 -0.000114 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) = -0.774244187787E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234397 0.000105285 0.000284777 2 6 -0.000184843 0.000022899 -0.000234879 3 6 -0.000036245 -0.000078693 -0.000409645 4 6 -0.000025361 -0.000061280 -0.000164334 5 6 -0.000080184 0.000024383 0.000309968 6 6 -0.000226547 0.000129383 0.000556430 7 1 -0.000022802 0.000016196 0.000041049 8 1 -0.000019836 0.000004851 -0.000038826 9 1 -0.000001814 0.000000316 0.000043099 10 1 -0.000009134 0.000012137 0.000085921 11 8 -0.000171294 0.000525537 0.001239573 12 6 0.000062718 -0.000108151 -0.000348202 13 1 0.000005173 -0.000008918 -0.000027754 14 1 0.000018704 -0.000008443 -0.000036479 15 6 -0.000020036 -0.000279063 -0.000606428 16 1 -0.000017854 -0.000070584 -0.000066410 17 1 -0.000013390 0.000005668 -0.000091664 18 16 0.001120109 0.000031863 0.000180584 19 8 -0.000142966 -0.000263386 -0.000716779 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239573 RMS 0.000304243 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016695678 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 10.22203 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.944109 -1.085121 -0.230909 2 6 0 -1.674100 -1.560335 0.104282 3 6 0 -0.631357 -0.655617 0.350713 4 6 0 -0.874876 0.731327 0.269939 5 6 0 -2.148934 1.198329 -0.069132 6 6 0 -3.181784 0.290697 -0.320488 7 1 0 -3.751921 -1.789567 -0.425936 8 1 0 -1.495342 -2.631583 0.172653 9 1 0 -2.336297 2.268857 -0.144615 10 1 0 -4.171715 0.655414 -0.589260 11 8 0 3.214910 -0.364270 0.198617 12 6 0 0.280860 1.666411 0.492685 13 1 0 0.061347 2.715748 0.209231 14 1 0 0.645679 1.644162 1.537428 15 6 0 0.740639 -1.117035 0.664899 16 1 0 1.011329 -0.906199 1.719575 17 1 0 0.873808 -2.208040 0.556604 18 16 0 1.920860 -0.271042 -0.472000 19 8 0 1.350597 1.320516 -0.393210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396819 0.000000 3 C 2.423134 1.402339 0.000000 4 C 2.798581 2.432676 1.410475 0.000000 5 C 2.423349 2.804597 2.432370 1.398672 0.000000 6 C 1.399068 2.424842 2.801910 2.421690 1.397768 7 H 1.089422 2.156622 3.409830 3.887999 3.409458 8 H 2.157158 1.088210 2.163935 3.421053 3.892797 9 H 3.409700 3.893990 3.421216 2.161390 1.089418 10 H 2.159837 3.410077 3.890564 3.407805 2.157993 11 O 6.215918 5.034073 3.860284 4.234592 5.593230 12 C 4.300575 3.792705 2.498822 1.503238 2.537447 13 H 4.865500 4.616023 3.444700 2.195023 2.695438 14 H 4.843819 4.207622 2.885845 2.179882 3.254177 15 C 3.792210 2.518287 1.481214 2.486428 3.774831 16 H 4.413830 3.201343 2.152904 2.888028 4.197115 17 H 4.056799 2.667575 2.172080 3.432193 4.596941 18 S 4.938499 3.862397 2.708979 3.061267 4.345638 19 O 4.925234 4.206613 2.895974 2.395755 3.516628 6 7 8 9 10 6 C 0.000000 7 H 2.159555 0.000000 8 H 3.409838 2.481823 0.000000 9 H 2.158447 4.307428 4.982185 0.000000 10 H 1.088678 2.486129 4.306719 2.483881 0.000000 11 O 6.451058 7.138506 5.227605 6.153622 7.498182 12 C 3.813625 5.389895 4.661552 2.760182 4.692349 13 H 4.084038 5.936524 5.569431 2.464471 4.775079 14 H 4.464660 5.914743 4.972783 3.480187 5.357958 15 C 4.282301 4.671757 2.745136 4.646194 5.370821 16 H 4.814210 5.298312 3.413696 4.976222 5.885006 17 H 4.843636 4.747407 2.437146 5.553296 5.913517 18 S 5.135706 5.872689 4.202162 4.968063 6.163727 19 O 4.648472 5.975732 4.902923 3.815015 5.565674 11 12 13 14 15 11 O 0.000000 12 C 3.580334 0.000000 13 H 4.408127 1.108891 0.000000 14 H 3.525218 1.106832 1.803843 0.000000 15 C 2.627944 2.826416 3.919094 2.897332 0.000000 16 H 2.731808 2.942307 4.037587 2.582870 1.109084 17 H 3.001400 3.920083 5.002444 3.981648 1.104424 18 S 1.460474 2.715500 3.583682 3.054814 1.844225 19 O 2.581554 1.431360 1.992931 2.080629 2.726408 16 17 18 19 16 H 0.000000 17 H 1.751058 0.000000 18 S 2.456353 2.430289 0.000000 19 O 3.088239 3.685130 1.692472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586124 0.7023371 0.5769148 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1370449532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 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) = -0.775792805224E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207853 0.000101524 0.000254793 2 6 -0.000168558 0.000023326 -0.000229924 3 6 -0.000030967 -0.000071511 -0.000380145 4 6 -0.000021188 -0.000056175 -0.000144382 5 6 -0.000067894 0.000023898 0.000307909 6 6 -0.000202562 0.000121265 0.000526725 7 1 -0.000020371 0.000015115 0.000036109 8 1 -0.000018435 0.000005398 -0.000038101 9 1 -0.000000865 -0.000000275 0.000042896 10 1 -0.000006619 0.000010841 0.000081288 11 8 -0.000199248 0.000513360 0.001164928 12 6 0.000065236 -0.000101605 -0.000334086 13 1 0.000005350 -0.000008570 -0.000027005 14 1 0.000018971 -0.000007385 -0.000035928 15 6 -0.000015909 -0.000264128 -0.000566962 16 1 -0.000016928 -0.000066815 -0.000064129 17 1 -0.000012655 0.000007209 -0.000086030 18 16 0.001043495 0.000017979 0.000187022 19 8 -0.000143000 -0.000263451 -0.000694980 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164928 RMS 0.000287604 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017696703 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 10.49131 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948885 -1.082959 -0.225744 2 6 0 -1.677079 -1.560130 0.099473 3 6 0 -0.631844 -0.657185 0.342686 4 6 0 -0.874741 0.730058 0.267094 5 6 0 -2.150621 1.199142 -0.062552 6 6 0 -3.186083 0.293352 -0.309317 7 1 0 -3.758564 -1.786149 -0.417480 8 1 0 -1.498863 -2.631759 0.163219 9 1 0 -2.337385 2.270064 -0.133820 10 1 0 -4.177577 0.659743 -0.569882 11 8 0 3.213464 -0.356132 0.218106 12 6 0 0.282333 1.664387 0.485596 13 1 0 0.062625 2.713688 0.202237 14 1 0 0.650822 1.642483 1.529026 15 6 0 0.739828 -1.122535 0.652759 16 1 0 1.008529 -0.921995 1.710177 17 1 0 0.870972 -2.212882 0.534772 18 16 0 1.928379 -0.270918 -0.471089 19 8 0 1.348119 1.316508 -0.404422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396764 0.000000 3 C 2.423443 1.402490 0.000000 4 C 2.798569 2.432447 1.410374 0.000000 5 C 2.423188 2.804296 2.432458 1.398777 0.000000 6 C 1.399099 2.424788 2.802279 2.421831 1.397688 7 H 1.089413 2.156596 3.410101 3.887978 3.409314 8 H 2.156998 1.088216 2.163995 3.420838 3.892501 9 H 3.409567 3.893689 3.421216 2.161407 1.089419 10 H 2.159890 3.410038 3.890925 3.407961 2.157982 11 O 6.220918 5.037965 3.859086 4.230322 5.592052 12 C 4.300545 3.792874 2.499168 1.503176 2.536964 13 H 4.864863 4.615479 3.444532 2.194915 2.694888 14 H 4.844083 4.209450 2.888098 2.179985 3.252346 15 C 3.792089 2.517747 1.481277 2.487503 3.775785 16 H 4.408494 3.195946 2.151971 2.891102 4.197859 17 H 4.055419 2.666108 2.171531 3.432209 4.596600 18 S 4.950485 3.871296 2.714069 3.066651 4.355022 19 O 4.924796 4.204852 2.893767 2.394988 3.517361 6 7 8 9 10 6 C 0.000000 7 H 2.159573 0.000000 8 H 3.409733 2.481636 0.000000 9 H 2.158352 4.307329 4.981890 0.000000 10 H 1.088667 2.486199 4.306615 2.483866 0.000000 11 O 6.454007 7.145494 5.233308 6.150828 7.502027 12 C 3.813337 5.389861 4.661916 2.759247 4.691923 13 H 4.083360 5.935830 5.568983 2.463694 4.774325 14 H 4.463351 5.914989 4.975512 3.476823 5.355803 15 C 4.282885 4.671330 2.743928 4.647330 5.371428 16 H 4.811464 5.291395 3.406374 4.978424 5.881858 17 H 4.842870 4.745681 2.435083 5.553141 5.912705 18 S 5.148038 5.885585 4.209739 4.976654 6.177264 19 O 4.649181 5.975355 4.900647 3.816469 5.567049 11 12 13 14 15 11 O 0.000000 12 C 3.570094 0.000000 13 H 4.399071 1.108872 0.000000 14 H 3.504298 1.106802 1.803836 0.000000 15 C 2.625866 2.829166 3.921503 2.901912 0.000000 16 H 2.721803 2.952343 4.048062 2.595634 1.109301 17 H 3.005838 3.922006 5.003509 3.987587 1.104525 18 S 1.460717 2.714796 3.583613 3.048560 1.844164 19 O 2.581623 1.431450 1.993148 2.081034 2.727010 16 17 18 19 16 H 0.000000 17 H 1.751253 0.000000 18 S 2.455188 2.429216 0.000000 19 O 3.098023 3.683253 1.691469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3647751 0.7010924 0.5759418 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1171425125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 -0.000113 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) = -0.777255643630E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184582 0.000097333 0.000229496 2 6 -0.000154428 0.000023542 -0.000222773 3 6 -0.000026386 -0.000065238 -0.000353097 4 6 -0.000017381 -0.000051717 -0.000128348 5 6 -0.000056368 0.000022574 0.000301771 6 6 -0.000180754 0.000113005 0.000497598 7 1 -0.000018191 0.000014138 0.000032021 8 1 -0.000017235 0.000005877 -0.000036991 9 1 0.000000061 -0.000000890 0.000042111 10 1 -0.000004292 0.000009567 0.000076791 11 8 -0.000223004 0.000498231 0.001090252 12 6 0.000066221 -0.000095167 -0.000319954 13 1 0.000005402 -0.000008224 -0.000026305 14 1 0.000018757 -0.000006344 -0.000035128 15 6 -0.000012179 -0.000249988 -0.000530291 16 1 -0.000016131 -0.000063276 -0.000062160 17 1 -0.000011943 0.000008809 -0.000080760 18 16 0.000971038 0.000007939 0.000192293 19 8 -0.000138605 -0.000260170 -0.000666526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090252 RMS 0.000271217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018837492 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.76059 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.953438 -1.080786 -0.220794 2 6 0 -1.679937 -1.559898 0.094551 3 6 0 -0.632278 -0.658729 0.334764 4 6 0 -0.874525 0.728804 0.264402 5 6 0 -2.152171 1.199957 -0.055753 6 6 0 -3.190162 0.296000 -0.298129 7 1 0 -3.764903 -1.782727 -0.409486 8 1 0 -1.502277 -2.631898 0.153553 9 1 0 -2.338338 2.271266 -0.122653 10 1 0 -4.183150 0.664050 -0.550493 11 8 0 3.211571 -0.347775 0.237541 12 6 0 0.283902 1.662399 0.478408 13 1 0 0.063981 2.711622 0.195008 14 1 0 0.656192 1.641000 1.520466 15 6 0 0.739047 -1.128050 0.640693 16 1 0 1.005769 -0.937873 1.700749 17 1 0 0.868148 -2.217638 0.512944 18 16 0 1.935743 -0.270866 -0.470101 19 8 0 1.345599 1.312344 -0.415794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396709 0.000000 3 C 2.423750 1.402640 0.000000 4 C 2.798555 2.432220 1.410277 0.000000 5 C 2.423027 2.803997 2.432549 1.398880 0.000000 6 C 1.399129 2.424734 2.802648 2.421969 1.397608 7 H 1.089404 2.156569 3.410370 3.887955 3.409169 8 H 2.156838 1.088222 2.164054 3.420624 3.892208 9 H 3.409433 3.893390 3.421219 2.161423 1.089420 10 H 2.159941 3.410000 3.891287 3.408114 2.157971 11 O 6.225328 5.041482 3.857631 4.225627 5.590279 12 C 4.300502 3.793047 2.499530 1.503114 2.536460 13 H 4.864161 4.614891 3.444353 2.194807 2.694316 14 H 4.844537 4.211470 2.890467 2.180113 3.250521 15 C 3.791944 2.517191 1.481347 2.488597 3.776745 16 H 4.403189 3.190581 2.151054 2.894203 4.198596 17 H 4.054050 2.664659 2.170995 3.432229 4.596270 18 S 4.962078 3.879894 2.719003 3.071880 4.364178 19 O 4.924106 4.202867 2.891446 2.394188 3.518047 6 7 8 9 10 6 C 0.000000 7 H 2.159591 0.000000 8 H 3.409627 2.481448 0.000000 9 H 2.158256 4.307228 4.981596 0.000000 10 H 1.088657 2.486268 4.306510 2.483852 0.000000 11 O 6.456282 7.151848 5.238763 6.147406 7.505110 12 C 3.813026 5.389811 4.662289 2.758285 4.691469 13 H 4.082628 5.935060 5.568490 2.462916 4.773514 14 H 4.462146 5.915463 4.978463 3.473368 5.353740 15 C 4.283456 4.670873 2.742699 4.648478 5.372018 16 H 4.808721 5.284523 3.399092 4.980604 5.878701 17 H 4.842117 4.743963 2.433040 5.552998 5.911906 18 S 5.160021 5.898031 4.217036 4.985070 6.190427 19 O 4.649723 5.974675 4.898122 3.817965 5.568258 11 12 13 14 15 11 O 0.000000 12 C 3.559503 0.000000 13 H 4.389652 1.108851 0.000000 14 H 3.482971 1.106772 1.803825 0.000000 15 C 2.623878 2.831978 3.923956 2.906631 0.000000 16 H 2.711966 2.962537 4.058699 2.608696 1.109516 17 H 3.010626 3.923929 5.004535 3.993634 1.104621 18 S 1.460962 2.713994 3.583448 3.042178 1.844101 19 O 2.581607 1.431550 1.993389 2.081442 2.727562 16 17 18 19 16 H 0.000000 17 H 1.751462 0.000000 18 S 2.454046 2.428180 0.000000 19 O 3.107848 3.681207 1.690496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3706513 0.6999289 0.5750482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1010327999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 -0.000112 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) = -0.778633746453E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-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 -0.000164008 0.000092717 0.000208143 2 6 -0.000142063 0.000023579 -0.000213702 3 6 -0.000022418 -0.000059691 -0.000328056 4 6 -0.000014052 -0.000047741 -0.000115533 5 6 -0.000045640 0.000020587 0.000292158 6 6 -0.000160859 0.000104642 0.000468866 7 1 -0.000016211 0.000013230 0.000028650 8 1 -0.000016194 0.000006285 -0.000035550 9 1 0.000000945 -0.000001505 0.000040825 10 1 -0.000002124 0.000008309 0.000072390 11 8 -0.000242833 0.000480042 0.001015677 12 6 0.000065838 -0.000088786 -0.000305610 13 1 0.000005341 -0.000007873 -0.000025609 14 1 0.000018153 -0.000005333 -0.000034079 15 6 -0.000008758 -0.000236405 -0.000495960 16 1 -0.000015441 -0.000059915 -0.000060494 17 1 -0.000011251 0.000010509 -0.000075781 18 16 0.000902303 0.000001198 0.000196465 19 8 -0.000130728 -0.000253850 -0.000632799 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015677 RMS 0.000254988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020152523 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.02987 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957799 -1.078610 -0.216002 2 6 0 -1.682696 -1.559644 0.089546 3 6 0 -0.632662 -0.660256 0.326919 4 6 0 -0.874226 0.727557 0.261814 5 6 0 -2.153582 1.200763 -0.048787 6 6 0 -3.194036 0.298635 -0.286918 7 1 0 -3.770990 -1.779303 -0.401836 8 1 0 -1.505614 -2.632000 0.143716 9 1 0 -2.339144 2.272448 -0.111202 10 1 0 -4.188452 0.668327 -0.531078 11 8 0 3.209242 -0.339227 0.256909 12 6 0 0.285547 1.660447 0.471117 13 1 0 0.065393 2.709547 0.187524 14 1 0 0.661708 1.639725 1.511767 15 6 0 0.738295 -1.133590 0.628662 16 1 0 1.003037 -0.953875 1.691261 17 1 0 0.865333 -2.222311 0.491049 18 16 0 1.942965 -0.270867 -0.469037 19 8 0 1.343087 1.308055 -0.427254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396654 0.000000 3 C 2.424056 1.402789 0.000000 4 C 2.798540 2.431993 1.410182 0.000000 5 C 2.422863 2.803697 2.432641 1.398982 0.000000 6 C 1.399157 2.424680 2.803017 2.422107 1.397528 7 H 1.089396 2.156543 3.410638 3.887932 3.409023 8 H 2.156678 1.088228 2.164114 3.420413 3.891914 9 H 3.409297 3.893090 3.421225 2.161438 1.089421 10 H 2.159992 3.409962 3.891649 3.408267 2.157959 11 O 6.229184 5.044649 3.855928 4.220516 5.587925 12 C 4.300449 3.793227 2.499913 1.503052 2.535934 13 H 4.863400 4.614261 3.444166 2.194695 2.693719 14 H 4.845138 4.213657 2.892951 2.180258 3.248673 15 C 3.791779 2.516618 1.481424 2.489712 3.777710 16 H 4.397890 3.185217 2.150152 2.897351 4.199342 17 H 4.052693 2.663229 2.170471 3.432249 4.595945 18 S 4.973325 3.888236 2.723788 3.076939 4.373100 19 O 4.923253 4.200732 2.889050 2.393380 3.518728 6 7 8 9 10 6 C 0.000000 7 H 2.159608 0.000000 8 H 3.409522 2.481259 0.000000 9 H 2.158160 4.307126 4.981302 0.000000 10 H 1.088646 2.486336 4.306405 2.483836 0.000000 11 O 6.457908 7.157611 5.243995 6.143365 7.507461 12 C 3.812696 5.389751 4.662677 2.757289 4.690988 13 H 4.081846 5.934218 5.567954 2.462131 4.772648 14 H 4.461004 5.916117 4.981615 3.469795 5.351718 15 C 4.284014 4.670387 2.741447 4.649637 5.372591 16 H 4.805975 5.277662 3.391804 4.982791 5.875533 17 H 4.841372 4.742256 2.431024 5.552859 5.911115 18 S 5.171680 5.910091 4.224111 4.993291 6.203242 19 O 4.650173 5.973793 4.895421 3.819525 5.569377 11 12 13 14 15 11 O 0.000000 12 C 3.548602 0.000000 13 H 4.379911 1.108829 0.000000 14 H 3.461336 1.106743 1.803810 0.000000 15 C 2.621983 2.834863 3.926462 2.911531 0.000000 16 H 2.702313 2.972915 4.069528 2.622114 1.109731 17 H 3.015747 3.925858 5.005522 3.999831 1.104712 18 S 1.461207 2.713097 3.583185 3.035714 1.844035 19 O 2.581502 1.431657 1.993648 2.081846 2.728070 16 17 18 19 16 H 0.000000 17 H 1.751685 0.000000 18 S 2.452927 2.427177 0.000000 19 O 3.117703 3.678997 1.689554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762451 0.6988395 0.5742264 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0882166052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 -0.000111 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) = -0.779927655132E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-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 -0.000145601 0.000087674 0.000190056 2 6 -0.000131160 0.000023460 -0.000203008 3 6 -0.000018973 -0.000054689 -0.000304613 4 6 -0.000011244 -0.000044118 -0.000105283 5 6 -0.000035755 0.000018098 0.000279637 6 6 -0.000142639 0.000096253 0.000440360 7 1 -0.000014391 0.000012366 0.000025862 8 1 -0.000015275 0.000006620 -0.000033830 9 1 0.000001771 -0.000002102 0.000039128 10 1 -0.000000093 0.000007071 0.000068052 11 8 -0.000258917 0.000458863 0.000941347 12 6 0.000064255 -0.000082436 -0.000290893 13 1 0.000005181 -0.000007515 -0.000024876 14 1 0.000017244 -0.000004364 -0.000032793 15 6 -0.000005598 -0.000223183 -0.000463511 16 1 -0.000014841 -0.000056684 -0.000059117 17 1 -0.000010577 0.000012336 -0.000071022 18 16 0.000836851 -0.000002805 0.000199570 19 8 -0.000120239 -0.000244847 -0.000595066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941347 RMS 0.000238865 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021678231 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.29915 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.961997 -1.076436 -0.211314 2 6 0 -1.685377 -1.559372 0.084489 3 6 0 -0.633002 -0.661770 0.319128 4 6 0 -0.873843 0.726311 0.259285 5 6 0 -2.154855 1.201550 -0.041701 6 6 0 -3.197720 0.301247 -0.275681 7 1 0 -3.776866 -1.775882 -0.394423 8 1 0 -1.508901 -2.632071 0.133764 9 1 0 -2.339795 2.273600 -0.099545 10 1 0 -4.193501 0.672563 -0.511627 11 8 0 3.206483 -0.330522 0.276202 12 6 0 0.287253 1.658537 0.463719 13 1 0 0.066844 2.707464 0.179770 14 1 0 0.667300 1.638665 1.502945 15 6 0 0.737566 -1.139163 0.616628 16 1 0 1.000321 -0.970040 1.681679 17 1 0 0.862528 -2.226903 0.469020 18 16 0 1.950055 -0.270900 -0.467895 19 8 0 1.340626 1.303672 -0.438741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396598 0.000000 3 C 2.424363 1.402939 0.000000 4 C 2.798526 2.431766 1.410090 0.000000 5 C 2.422698 2.803395 2.432734 1.399084 0.000000 6 C 1.399185 2.424625 2.803387 2.422245 1.397447 7 H 1.089388 2.156516 3.410906 3.887910 3.408876 8 H 2.156518 1.088234 2.164172 3.420202 3.891618 9 H 3.409159 3.892789 3.421232 2.161453 1.089422 10 H 2.160043 3.409923 3.892012 3.408420 2.157947 11 O 6.232512 5.047487 3.853987 4.215002 5.585002 12 C 4.300392 3.793418 2.500320 1.502991 2.535385 13 H 4.862583 4.613594 3.443972 2.194580 2.693097 14 H 4.845849 4.215986 2.895550 2.180413 3.246776 15 C 3.791595 2.516029 1.481508 2.490848 3.778681 16 H 4.392574 3.179827 2.149260 2.900569 4.200116 17 H 4.051348 2.661819 2.169958 3.432265 4.595619 18 S 4.984272 3.896364 2.728436 3.081820 4.381784 19 O 4.922316 4.198510 2.886613 2.392584 3.519440 6 7 8 9 10 6 C 0.000000 7 H 2.159624 0.000000 8 H 3.409415 2.481069 0.000000 9 H 2.158062 4.307021 4.981006 0.000000 10 H 1.088635 2.486404 4.306299 2.483819 0.000000 11 O 6.458910 7.162818 5.249025 6.138717 7.509103 12 C 3.812346 5.389685 4.663084 2.756257 4.690480 13 H 4.081016 5.933312 5.567380 2.461334 4.771728 14 H 4.459884 5.916903 4.984946 3.466084 5.349695 15 C 4.284562 4.669875 2.740172 4.650807 5.373149 16 H 4.803225 5.270777 3.384461 4.985011 5.872352 17 H 4.840633 4.740562 2.429039 5.552717 5.910330 18 S 5.183038 5.921823 4.231015 5.001297 6.215731 19 O 4.650594 5.972800 4.892610 3.821167 5.570473 11 12 13 14 15 11 O 0.000000 12 C 3.537432 0.000000 13 H 4.369896 1.108808 0.000000 14 H 3.439484 1.106717 1.803793 0.000000 15 C 2.620180 2.837831 3.929026 2.916645 0.000000 16 H 2.692862 2.983506 4.080581 2.635942 1.109944 17 H 3.021186 3.927800 5.006471 4.006211 1.104800 18 S 1.461454 2.712110 3.582821 3.029209 1.843963 19 O 2.581308 1.431767 1.993918 2.082242 2.728539 16 17 18 19 16 H 0.000000 17 H 1.751923 0.000000 18 S 2.451828 2.426205 0.000000 19 O 3.127579 3.676624 1.688647 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815590 0.6978181 0.5734692 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0782370441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 -0.000111 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) = -0.781137631436E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-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 -0.000128968 0.000082261 0.000174564 2 6 -0.000121393 0.000023214 -0.000190982 3 6 -0.000015984 -0.000050124 -0.000282413 4 6 -0.000009020 -0.000040724 -0.000097018 5 6 -0.000026690 0.000015261 0.000264776 6 6 -0.000125898 0.000087876 0.000411952 7 1 -0.000012696 0.000011527 0.000023553 8 1 -0.000014449 0.000006884 -0.000031874 9 1 0.000002526 -0.000002665 0.000037087 10 1 0.000001812 0.000005855 0.000063757 11 8 -0.000271413 0.000434901 0.000867421 12 6 0.000061665 -0.000076117 -0.000275691 13 1 0.000004939 -0.000007148 -0.000024074 14 1 0.000016109 -0.000003449 -0.000031295 15 6 -0.000002652 -0.000210174 -0.000432506 16 1 -0.000014311 -0.000053537 -0.000058008 17 1 -0.000009918 0.000014310 -0.000066413 18 16 0.000774284 -0.000004600 0.000201606 19 8 -0.000107942 -0.000233552 -0.000554442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867421 RMS 0.000222827 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023460931 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.56844 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.966053 -1.074268 -0.206683 2 6 0 -1.687994 -1.559086 0.079407 3 6 0 -0.633301 -0.663277 0.311367 4 6 0 -0.873377 0.725061 0.256776 5 6 0 -2.155988 1.202310 -0.034535 6 6 0 -3.201225 0.303829 -0.264414 7 1 0 -3.782567 -1.772471 -0.387150 8 1 0 -1.512156 -2.632111 0.123751 9 1 0 -2.340285 2.274712 -0.087753 10 1 0 -4.198310 0.676750 -0.492131 11 8 0 3.203303 -0.321690 0.295415 12 6 0 0.289005 1.656671 0.456212 13 1 0 0.068315 2.705374 0.171737 14 1 0 0.672904 1.637827 1.494016 15 6 0 0.736859 -1.144774 0.604555 16 1 0 0.997612 -0.986406 1.671970 17 1 0 0.859731 -2.231411 0.446787 18 16 0 1.957024 -0.270950 -0.466678 19 8 0 1.338253 1.299222 -0.450201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396543 0.000000 3 C 2.424670 1.403088 0.000000 4 C 2.798513 2.431541 1.410000 0.000000 5 C 2.422530 2.803090 2.432826 1.399186 0.000000 6 C 1.399211 2.424569 2.803757 2.422385 1.397366 7 H 1.089380 2.156489 3.411174 3.887890 3.408726 8 H 2.156357 1.088240 2.164230 3.419991 3.891319 9 H 3.409018 3.892485 3.421239 2.161467 1.089424 10 H 2.160093 3.409884 3.892374 3.408574 2.157935 11 O 6.235338 5.050009 3.851813 4.209097 5.581527 12 C 4.300333 3.793626 2.500757 1.502931 2.534811 13 H 4.861717 4.612891 3.443773 2.194460 2.692448 14 H 4.846633 4.218437 2.898260 2.180571 3.244808 15 C 3.791391 2.515422 1.481599 2.492006 3.779657 16 H 4.387220 3.174381 2.148378 2.903875 4.200932 17 H 4.050015 2.660430 2.169452 3.432272 4.595288 18 S 4.994958 3.904313 2.732957 3.086518 4.390229 19 O 4.921363 4.196259 2.884167 2.391817 3.520212 6 7 8 9 10 6 C 0.000000 7 H 2.159640 0.000000 8 H 3.409306 2.480879 0.000000 9 H 2.157964 4.306914 4.980708 0.000000 10 H 1.088625 2.486473 4.306192 2.483799 0.000000 11 O 6.459308 7.167498 5.253862 6.133473 7.510059 12 C 3.811979 5.389616 4.663514 2.755184 4.689946 13 H 4.080139 5.932347 5.566771 2.460521 4.770757 14 H 4.458756 5.917782 4.988436 3.462214 5.347633 15 C 4.285098 4.669335 2.738872 4.651988 5.373692 16 H 4.800471 5.263837 3.377020 4.987291 5.869159 17 H 4.839897 4.738882 2.427089 5.552565 5.909546 18 S 5.194113 5.933278 4.237794 5.009076 6.227914 19 O 4.651042 5.971773 4.889749 3.822904 5.571603 11 12 13 14 15 11 O 0.000000 12 C 3.526032 0.000000 13 H 4.359652 1.108787 0.000000 14 H 3.417495 1.106694 1.803776 0.000000 15 C 2.618469 2.840892 3.931656 2.922002 0.000000 16 H 2.683622 2.994336 4.091886 2.650227 1.110156 17 H 3.026925 3.929757 5.007378 4.012804 1.104884 18 S 1.461702 2.711039 3.582359 3.022700 1.843884 19 O 2.581029 1.431879 1.994195 2.082624 2.728975 16 17 18 19 16 H 0.000000 17 H 1.752176 0.000000 18 S 2.450748 2.425258 0.000000 19 O 3.137475 3.674090 1.687776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3865932 0.6968595 0.5727707 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706833868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 -0.000111 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) = -0.782263829794E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-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 -0.000113754 0.000076514 0.000161092 2 6 -0.000112539 0.000022861 -0.000177899 3 6 -0.000013377 -0.000045883 -0.000261152 4 6 -0.000007375 -0.000037481 -0.000090206 5 6 -0.000018471 0.000012207 0.000248065 6 6 -0.000110463 0.000079596 0.000383569 7 1 -0.000011095 0.000010702 0.000021613 8 1 -0.000013686 0.000007077 -0.000029738 9 1 0.000003202 -0.000003182 0.000034777 10 1 0.000003603 0.000004667 0.000059478 11 8 -0.000280506 0.000408473 0.000794024 12 6 0.000058258 -0.000069840 -0.000259937 13 1 0.000004632 -0.000006774 -0.000023180 14 1 0.000014813 -0.000002597 -0.000029615 15 6 0.000000127 -0.000197257 -0.000402580 16 1 -0.000013839 -0.000050434 -0.000057143 17 1 -0.000009274 0.000016440 -0.000061891 18 16 0.000714282 -0.000004713 0.000202643 19 8 -0.000094539 -0.000220373 -0.000511920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794024 RMS 0.000206880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025564401 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.83773 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969988 -1.072114 -0.202065 2 6 0 -1.690561 -1.558790 0.074325 3 6 0 -0.633562 -0.664779 0.303618 4 6 0 -0.872830 0.723804 0.254256 5 6 0 -2.156984 1.203038 -0.027328 6 6 0 -3.204562 0.306374 -0.253113 7 1 0 -3.788122 -1.769074 -0.379930 8 1 0 -1.515399 -2.632124 0.113724 9 1 0 -2.340611 2.275778 -0.075890 10 1 0 -4.202890 0.680880 -0.472583 11 8 0 3.199706 -0.312765 0.314545 12 6 0 0.290788 1.654851 0.448595 13 1 0 0.069791 2.703279 0.163417 14 1 0 0.678470 1.637217 1.484994 15 6 0 0.736173 -1.150428 0.592409 16 1 0 0.994902 -1.003008 1.662102 17 1 0 0.856940 -2.235830 0.424288 18 16 0 1.963881 -0.271000 -0.465385 19 8 0 1.336000 1.294734 -0.461593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396487 0.000000 3 C 2.424979 1.403238 0.000000 4 C 2.798504 2.431315 1.409911 0.000000 5 C 2.422360 2.802780 2.432916 1.399288 0.000000 6 C 1.399236 2.424510 2.804127 2.422529 1.397285 7 H 1.089372 2.156462 3.411444 3.887873 3.408576 8 H 2.156196 1.088247 2.164288 3.419781 3.891015 9 H 3.408874 3.892176 3.421245 2.161481 1.089425 10 H 2.160143 3.409842 3.892736 3.408730 2.157923 11 O 6.237678 5.052227 3.849413 4.202816 5.577515 12 C 4.300275 3.793852 2.501225 1.502872 2.534212 13 H 4.860805 4.612158 3.443570 2.194335 2.691772 14 H 4.847463 4.220990 2.901080 2.180728 3.242751 15 C 3.791167 2.514798 1.481698 2.493187 3.780639 16 H 4.381809 3.168855 2.147504 2.907290 4.201809 17 H 4.048695 2.659064 2.168953 3.432266 4.594944 18 S 5.005416 3.912115 2.737360 3.091027 4.398433 19 O 4.920453 4.194029 2.881738 2.391094 3.521070 6 7 8 9 10 6 C 0.000000 7 H 2.159655 0.000000 8 H 3.409195 2.480689 0.000000 9 H 2.157863 4.306804 4.980405 0.000000 10 H 1.088614 2.486542 4.306084 2.483777 0.000000 11 O 6.459120 7.171671 5.258514 6.127651 7.510349 12 C 3.811596 5.389548 4.663970 2.754069 4.689386 13 H 4.079220 5.931328 5.566132 2.459687 4.769738 14 H 4.457589 5.918717 4.992066 3.458174 5.345500 15 C 4.285624 4.668769 2.737543 4.653182 5.374220 16 H 4.797711 5.256812 3.369437 4.989660 5.865953 17 H 4.839160 4.737217 2.425179 5.552397 5.908761 18 S 5.204924 5.944499 4.244487 5.016616 6.239808 19 O 4.651562 5.970780 4.886889 3.824746 5.572813 11 12 13 14 15 11 O 0.000000 12 C 3.514440 0.000000 13 H 4.349222 1.108768 0.000000 14 H 3.395441 1.106676 1.803758 0.000000 15 C 2.616846 2.844054 3.934355 2.927628 0.000000 16 H 2.674604 3.005427 4.103468 2.665012 1.110368 17 H 3.032948 3.931733 5.008239 4.019633 1.104965 18 S 1.461950 2.709890 3.581802 3.016215 1.843798 19 O 2.580668 1.431989 1.994472 2.082989 2.729383 16 17 18 19 16 H 0.000000 17 H 1.752446 0.000000 18 S 2.449685 2.424334 0.000000 19 O 3.147388 3.671399 1.686942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913462 0.6959591 0.5721253 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651936282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 -0.000111 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) = -0.783306424448E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-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 -0.000099713 0.000070525 0.000149120 2 6 -0.000104344 0.000022432 -0.000164027 3 6 -0.000011099 -0.000041928 -0.000240568 4 6 -0.000006312 -0.000034303 -0.000084410 5 6 -0.000011076 0.000009060 0.000230004 6 6 -0.000096207 0.000071442 0.000355153 7 1 -0.000009565 0.000009885 0.000019948 8 1 -0.000012966 0.000007206 -0.000027467 9 1 0.000003795 -0.000003648 0.000032262 10 1 0.000005288 0.000003512 0.000055199 11 8 -0.000286306 0.000379960 0.000721333 12 6 0.000054222 -0.000063636 -0.000243614 13 1 0.000004278 -0.000006397 -0.000022177 14 1 0.000013412 -0.000001819 -0.000027788 15 6 0.000002763 -0.000184334 -0.000373406 16 1 -0.000013414 -0.000047348 -0.000056500 17 1 -0.000008640 0.000018731 -0.000057398 18 16 0.000656533 -0.000003639 0.000202681 19 8 -0.000080650 -0.000205703 -0.000468343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721333 RMS 0.000191046 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028069277 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 12.10701 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.973815 -1.069979 -0.197422 2 6 0 -1.693089 -1.558485 0.069267 3 6 0 -0.633789 -0.666277 0.295867 4 6 0 -0.872203 0.722538 0.251695 5 6 0 -2.157845 1.203728 -0.020110 6 6 0 -3.207740 0.308876 -0.241778 7 1 0 -3.793554 -1.765699 -0.372688 8 1 0 -1.518642 -2.632113 0.103729 9 1 0 -2.340769 2.276791 -0.064010 10 1 0 -4.207251 0.684945 -0.452981 11 8 0 3.195698 -0.303780 0.333591 12 6 0 0.292593 1.653083 0.440869 13 1 0 0.071256 2.701180 0.154809 14 1 0 0.683953 1.636839 1.475894 15 6 0 0.735504 -1.156128 0.580158 16 1 0 0.992188 -1.019880 1.652041 17 1 0 0.854156 -2.240154 0.401465 18 16 0 1.970636 -0.271037 -0.464016 19 8 0 1.333891 1.290233 -0.472881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396431 0.000000 3 C 2.425290 1.403389 0.000000 4 C 2.798499 2.431091 1.409823 0.000000 5 C 2.422187 2.802464 2.433003 1.399391 0.000000 6 C 1.399260 2.424449 2.804498 2.422677 1.397203 7 H 1.089364 2.156435 3.411716 3.887861 3.408423 8 H 2.156035 1.088254 2.164346 3.419570 3.890706 9 H 3.408726 3.891862 3.421248 2.161494 1.089428 10 H 2.160193 3.409799 3.893097 3.408889 2.157911 11 O 6.239546 5.054147 3.846791 4.196172 5.572980 12 C 4.300222 3.794100 2.501728 1.502814 2.533587 13 H 4.859853 4.611397 3.443364 2.194204 2.691069 14 H 4.848311 4.223627 2.904006 2.180879 3.240590 15 C 3.790924 2.514153 1.481802 2.494393 3.781627 16 H 4.376324 3.163224 2.146636 2.910832 4.202764 17 H 4.047386 2.657722 2.168460 3.432243 4.594583 18 S 5.015674 3.919796 2.741654 3.095346 4.406397 19 O 4.919635 4.191865 2.879352 2.390427 3.522031 6 7 8 9 10 6 C 0.000000 7 H 2.159670 0.000000 8 H 3.409082 2.480498 0.000000 9 H 2.157760 4.306691 4.980097 0.000000 10 H 1.088604 2.486614 4.305975 2.483752 0.000000 11 O 6.458360 7.175352 5.262982 6.121266 7.509989 12 C 3.811197 5.389484 4.664455 2.752909 4.688801 13 H 4.078262 5.930263 5.565465 2.458832 4.768673 14 H 4.456361 5.919678 4.995819 3.453952 5.343270 15 C 4.286139 4.668175 2.736182 4.654389 5.374733 16 H 4.794949 5.249676 3.361671 4.992141 5.862739 17 H 4.838420 4.735570 2.423313 5.552207 5.907971 18 S 5.215483 5.955522 4.251127 5.023907 6.251425 19 O 4.652191 5.969878 4.884078 3.826695 5.574139 11 12 13 14 15 11 O 0.000000 12 C 3.502691 0.000000 13 H 4.338650 1.108750 0.000000 14 H 3.373385 1.106663 1.803742 0.000000 15 C 2.615310 2.847321 3.937128 2.933541 0.000000 16 H 2.665815 3.016804 4.115350 2.680334 1.110578 17 H 3.039239 3.933726 5.009047 4.026716 1.105044 18 S 1.462199 2.708669 3.581154 3.009783 1.843702 19 O 2.580233 1.432097 1.994747 2.083334 2.729769 16 17 18 19 16 H 0.000000 17 H 1.752731 0.000000 18 S 2.448637 2.423429 0.000000 19 O 3.157321 3.668550 1.686145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958147 0.6951133 0.5715286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614534502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 -0.000112 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) = -0.784265699465E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-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 -0.000086589 0.000064327 0.000138185 2 6 -0.000096699 0.000021932 -0.000149636 3 6 -0.000009105 -0.000038149 -0.000220488 4 6 -0.000005783 -0.000031172 -0.000079239 5 6 -0.000004532 0.000005903 0.000211002 6 6 -0.000082996 0.000063534 0.000326699 7 1 -0.000008093 0.000009073 0.000018483 8 1 -0.000012272 0.000007272 -0.000025098 9 1 0.000004297 -0.000004054 0.000029594 10 1 0.000006862 0.000002399 0.000050925 11 8 -0.000288989 0.000349785 0.000649468 12 6 0.000049696 -0.000057524 -0.000226703 13 1 0.000003897 -0.000006020 -0.000021060 14 1 0.000011966 -0.000001121 -0.000025844 15 6 0.000005316 -0.000171402 -0.000344691 16 1 -0.000013025 -0.000044231 -0.000056052 17 1 -0.000008025 0.000021180 -0.000052888 18 16 0.000600849 -0.000001752 0.000201808 19 8 -0.000066775 -0.000189983 -0.000424465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649468 RMS 0.000175366 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031079387 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 12.37630 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.977547 -1.067868 -0.192722 2 6 0 -1.695586 -1.558177 0.064254 3 6 0 -0.633984 -0.667772 0.288100 4 6 0 -0.871499 0.721261 0.249071 5 6 0 -2.158571 1.204375 -0.012911 6 6 0 -3.210763 0.311328 -0.230409 7 1 0 -3.798880 -1.762352 -0.365358 8 1 0 -1.521894 -2.632080 0.093806 9 1 0 -2.340760 2.277746 -0.052164 10 1 0 -4.211398 0.688938 -0.433327 11 8 0 3.191283 -0.294765 0.352551 12 6 0 0.294406 1.651370 0.433035 13 1 0 0.072698 2.699082 0.145913 14 1 0 0.689316 1.636696 1.466726 15 6 0 0.734852 -1.161875 0.567775 16 1 0 0.989466 -1.037048 1.641758 17 1 0 0.851377 -2.244372 0.378264 18 16 0 1.977295 -0.271048 -0.462570 19 8 0 1.331947 1.285740 -0.484037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396375 0.000000 3 C 2.425604 1.403541 0.000000 4 C 2.798500 2.430867 1.409734 0.000000 5 C 2.422012 2.802142 2.433086 1.399495 0.000000 6 C 1.399283 2.424384 2.804867 2.422829 1.397121 7 H 1.089357 2.156408 3.411990 3.887854 3.408269 8 H 2.155872 1.088261 2.164403 3.419359 3.890390 9 H 3.408575 3.891542 3.421248 2.161507 1.089431 10 H 2.160242 3.409753 3.893458 3.409052 2.157898 11 O 6.240952 5.055771 3.843951 4.189179 5.567937 12 C 4.300175 3.794372 2.502266 1.502758 2.532937 13 H 4.858866 4.610613 3.443156 2.194066 2.690341 14 H 4.849156 4.226334 2.907035 2.181020 3.238316 15 C 3.790660 2.513488 1.481914 2.495624 3.782622 16 H 4.370750 3.157468 2.145774 2.914519 4.203813 17 H 4.046090 2.656405 2.167970 3.432197 4.594198 18 S 5.025754 3.927379 2.745847 3.099475 4.414120 19 O 4.918951 4.189802 2.877028 2.389825 3.523109 6 7 8 9 10 6 C 0.000000 7 H 2.159686 0.000000 8 H 3.408966 2.480307 0.000000 9 H 2.157655 4.306576 4.979783 0.000000 10 H 1.088593 2.486687 4.305864 2.483724 0.000000 11 O 6.457042 7.178550 5.267260 6.114336 7.508993 12 C 3.810785 5.389427 4.664973 2.751702 4.688191 13 H 4.077267 5.929157 5.564776 2.457954 4.767565 14 H 4.455052 5.920638 4.999681 3.449541 5.340922 15 C 4.286643 4.667552 2.734786 4.655610 5.375231 16 H 4.792187 5.242407 3.353686 4.994761 5.859522 17 H 4.837672 4.733941 2.421497 5.551987 5.907172 18 S 5.225803 5.966376 4.257741 5.030942 6.262776 19 O 4.652959 5.969115 4.881355 3.828755 5.575610 11 12 13 14 15 11 O 0.000000 12 C 3.490819 0.000000 13 H 4.327978 1.108735 0.000000 14 H 3.351383 1.106656 1.803727 0.000000 15 C 2.613858 2.850701 3.939975 2.939759 0.000000 16 H 2.657262 3.028484 4.127552 2.696226 1.110788 17 H 3.045783 3.935737 5.009797 4.034068 1.105122 18 S 1.462447 2.707382 3.580421 3.003425 1.843597 19 O 2.579730 1.432200 1.995014 2.083656 2.730138 16 17 18 19 16 H 0.000000 17 H 1.753032 0.000000 18 S 2.447603 2.422541 0.000000 19 O 3.167277 3.665543 1.685386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999943 0.6943190 0.5709768 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591940386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 -0.000112 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) = -0.785142109261E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-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 -0.000074238 0.000058015 0.000127900 2 6 -0.000089438 0.000021385 -0.000134948 3 6 -0.000007354 -0.000034549 -0.000200740 4 6 -0.000005748 -0.000028037 -0.000074364 5 6 0.000001187 0.000002826 0.000191421 6 6 -0.000070766 0.000055892 0.000298243 7 1 -0.000006659 0.000008272 0.000017138 8 1 -0.000011589 0.000007288 -0.000022678 9 1 0.000004707 -0.000004400 0.000026849 10 1 0.000008331 0.000001333 0.000046652 11 8 -0.000288683 0.000318408 0.000578628 12 6 0.000044854 -0.000051551 -0.000209284 13 1 0.000003500 -0.000005650 -0.000019822 14 1 0.000010504 -0.000000511 -0.000023822 15 6 0.000007759 -0.000158415 -0.000316209 16 1 -0.000012668 -0.000041067 -0.000055788 17 1 -0.000007421 0.000023792 -0.000048310 18 16 0.000547073 0.000000496 0.000199987 19 8 -0.000053353 -0.000173526 -0.000380854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578628 RMS 0.000159885 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034737807 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 12.64559 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981191 -1.065786 -0.187937 2 6 0 -1.698058 -1.557866 0.059306 3 6 0 -0.634149 -0.669264 0.280309 4 6 0 -0.870721 0.719973 0.246367 5 6 0 -2.159165 1.204976 -0.005756 6 6 0 -3.213638 0.313727 -0.219009 7 1 0 -3.804111 -1.759040 -0.357888 8 1 0 -1.525162 -2.632028 0.083994 9 1 0 -2.340583 2.278640 -0.040396 10 1 0 -4.215337 0.692852 -0.413625 11 8 0 3.186465 -0.285750 0.371425 12 6 0 0.296220 1.649716 0.425095 13 1 0 0.074103 2.696987 0.136731 14 1 0 0.694529 1.636790 1.457504 15 6 0 0.734217 -1.167669 0.555236 16 1 0 0.986734 -1.054539 1.631224 17 1 0 0.848603 -2.248473 0.354638 18 16 0 1.983864 -0.271024 -0.461048 19 8 0 1.330185 1.281277 -0.495039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396317 0.000000 3 C 2.425921 1.403695 0.000000 4 C 2.798507 2.430644 1.409644 0.000000 5 C 2.421834 2.801812 2.433163 1.399601 0.000000 6 C 1.399305 2.424315 2.805237 2.422988 1.397038 7 H 1.089349 2.156382 3.412268 3.887854 3.408114 8 H 2.155708 1.088268 2.164461 3.419148 3.890067 9 H 3.408421 3.891215 3.421243 2.161520 1.089434 10 H 2.160292 3.409705 3.893817 3.409220 2.157886 11 O 6.241900 5.057100 3.840895 4.181851 5.562400 12 C 4.300138 3.794671 2.502842 1.502703 2.532260 13 H 4.857849 4.609807 3.442946 2.193922 2.689588 14 H 4.849981 4.229096 2.910164 2.181150 3.235918 15 C 3.790375 2.512800 1.482032 2.496882 3.783625 16 H 4.365077 3.151566 2.144917 2.918366 4.204972 17 H 4.044806 2.655116 2.167482 3.432124 4.593786 18 S 5.035673 3.934880 2.749945 3.103412 4.421601 19 O 4.918433 4.187874 2.874783 2.389295 3.524313 6 7 8 9 10 6 C 0.000000 7 H 2.159702 0.000000 8 H 3.408847 2.480116 0.000000 9 H 2.157547 4.306458 4.979462 0.000000 10 H 1.088582 2.486763 4.305751 2.483692 0.000000 11 O 6.455176 7.181270 5.271344 6.106878 7.507372 12 C 3.810359 5.389378 4.665524 2.750447 4.687557 13 H 4.076238 5.928016 5.564066 2.457051 4.766418 14 H 4.453646 5.921577 5.003636 3.444936 5.338439 15 C 4.287138 4.666898 2.733352 4.656846 5.375715 16 H 4.789430 5.234987 3.345447 4.997543 5.856306 17 H 4.836915 4.732334 2.419736 5.551731 5.906362 18 S 5.235890 5.977081 4.264350 5.037715 6.273866 19 O 4.653888 5.968529 4.878755 3.830923 5.577247 11 12 13 14 15 11 O 0.000000 12 C 3.478854 0.000000 13 H 4.317244 1.108723 0.000000 14 H 3.329485 1.106655 1.803715 0.000000 15 C 2.612486 2.854196 3.942900 2.946294 0.000000 16 H 2.648952 3.040485 4.140090 2.712713 1.110996 17 H 3.052567 3.937762 5.010480 4.041698 1.105198 18 S 1.462695 2.706036 3.579610 2.997162 1.843481 19 O 2.579169 1.432298 1.995271 2.083956 2.730493 16 17 18 19 16 H 0.000000 17 H 1.753348 0.000000 18 S 2.446582 2.421666 0.000000 19 O 3.177261 3.662378 1.684663 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038794 0.6935741 0.5704667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581908242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 -0.000113 0.000045 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) = -0.785936316542E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-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 -0.000062552 0.000051662 0.000117971 2 6 -0.000082461 0.000020813 -0.000120212 3 6 -0.000005792 -0.000031099 -0.000181237 4 6 -0.000006172 -0.000024896 -0.000069563 5 6 0.000006096 -0.000000099 0.000171624 6 6 -0.000059440 0.000048572 0.000269822 7 1 -0.000005257 0.000007486 0.000015862 8 1 -0.000010906 0.000007249 -0.000020246 9 1 0.000005026 -0.000004687 0.000024073 10 1 0.000009691 0.000000323 0.000042380 11 8 -0.000285480 0.000286276 0.000509011 12 6 0.000039833 -0.000045756 -0.000191408 13 1 0.000003102 -0.000005290 -0.000018468 14 1 0.000009064 0.000000011 -0.000021751 15 6 0.000010100 -0.000145391 -0.000287753 16 1 -0.000012334 -0.000037834 -0.000055678 17 1 -0.000006834 0.000026550 -0.000043632 18 16 0.000495045 0.000002800 0.000197224 19 8 -0.000040729 -0.000156689 -0.000338020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509011 RMS 0.000144657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039225026 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 12.91488 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.984752 -1.063739 -0.183044 2 6 0 -1.700508 -1.557555 0.054443 3 6 0 -0.634285 -0.670752 0.272488 4 6 0 -0.869871 0.718675 0.243567 5 6 0 -2.159630 1.205530 0.001335 6 6 0 -3.216366 0.316067 -0.207580 7 1 0 -3.809256 -1.755771 -0.350230 8 1 0 -1.528451 -2.631960 0.074325 9 1 0 -2.340242 2.279471 -0.028741 10 1 0 -4.219069 0.696681 -0.393883 11 8 0 3.181246 -0.276765 0.390210 12 6 0 0.298027 1.648124 0.417054 13 1 0 0.075462 2.694897 0.127269 14 1 0 0.699569 1.637123 1.448238 15 6 0 0.733598 -1.173508 0.542520 16 1 0 0.983992 -1.072373 1.620410 17 1 0 0.845834 -2.252443 0.330548 18 16 0 1.990346 -0.270956 -0.459448 19 8 0 1.328616 1.276862 -0.505868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396258 0.000000 3 C 2.426240 1.403850 0.000000 4 C 2.798521 2.430421 1.409554 0.000000 5 C 2.421654 2.801474 2.433235 1.399708 0.000000 6 C 1.399326 2.424241 2.805605 2.423152 1.396955 7 H 1.089342 2.156355 3.412548 3.887861 3.407957 8 H 2.155544 1.088276 2.164518 3.418936 3.889736 9 H 3.408263 3.890880 3.421234 2.161534 1.089438 10 H 2.160341 3.409652 3.894175 3.409392 2.157873 11 O 6.242394 5.058131 3.837625 4.174201 5.556382 12 C 4.300112 3.794998 2.503456 1.502651 2.531558 13 H 4.856805 4.608983 3.442735 2.193772 2.688812 14 H 4.850769 4.231903 2.913390 2.181266 3.233391 15 C 3.790068 2.512087 1.482156 2.498167 3.784636 16 H 4.359295 3.145504 2.144065 2.922389 4.206258 17 H 4.043536 2.653857 2.166996 3.432018 4.593340 18 S 5.045444 3.942312 2.753953 3.107159 4.428840 19 O 4.918107 4.186103 2.872633 2.388843 3.525649 6 7 8 9 10 6 C 0.000000 7 H 2.159718 0.000000 8 H 3.408724 2.479925 0.000000 9 H 2.157436 4.306337 4.979135 0.000000 10 H 1.088572 2.486841 4.305636 2.483655 0.000000 11 O 6.452771 7.183511 5.275222 6.098909 7.505136 12 C 3.809921 5.389342 4.666112 2.749144 4.686898 13 H 4.075180 5.926845 5.563340 2.456124 4.765235 14 H 4.452131 5.922477 5.007672 3.440135 5.335808 15 C 4.287622 4.666214 2.731877 4.658100 5.376185 16 H 4.786683 5.227398 3.336924 5.000509 5.853100 17 H 4.836145 4.730751 2.418038 5.551433 5.905538 18 S 5.245749 5.987653 4.270970 5.044222 6.284700 19 O 4.654994 5.968150 4.876304 3.833196 5.579065 11 12 13 14 15 11 O 0.000000 12 C 3.466825 0.000000 13 H 4.306485 1.108713 0.000000 14 H 3.307735 1.106661 1.803705 0.000000 15 C 2.611193 2.857809 3.945901 2.953156 0.000000 16 H 2.640891 3.052822 4.152977 2.729819 1.111203 17 H 3.059577 3.939797 5.011084 4.049611 1.105273 18 S 1.462942 2.704638 3.578729 2.991009 1.843355 19 O 2.578556 1.432388 1.995515 2.084231 2.730838 16 17 18 19 16 H 0.000000 17 H 1.753681 0.000000 18 S 2.445573 2.420804 0.000000 19 O 3.187276 3.659052 1.683978 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074637 0.6928768 0.5699959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582585845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 -0.000114 0.000045 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) = -0.786649214377E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-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 -0.000051452 0.000045344 0.000108126 2 6 -0.000075690 0.000020231 -0.000105635 3 6 -0.000004397 -0.000027802 -0.000161919 4 6 -0.000007003 -0.000021734 -0.000064648 5 6 0.000010222 -0.000002828 0.000151908 6 6 -0.000048979 0.000041623 0.000241521 7 1 -0.000003883 0.000006719 0.000014614 8 1 -0.000010216 0.000007168 -0.000017833 9 1 0.000005254 -0.000004914 0.000021307 10 1 0.000010936 -0.000000627 0.000038123 11 8 -0.000279540 0.000253836 0.000440783 12 6 0.000034744 -0.000040182 -0.000173159 13 1 0.000002713 -0.000004944 -0.000017005 14 1 0.000007670 0.000000439 -0.000019662 15 6 0.000012353 -0.000132354 -0.000259200 16 1 -0.000012023 -0.000034514 -0.000055705 17 1 -0.000006263 0.000029444 -0.000038824 18 16 0.000444717 0.000004883 0.000193571 19 8 -0.000029165 -0.000139786 -0.000296364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444717 RMS 0.000129744 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 28 Maximum DWI gradient std dev = 0.044813041 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 13.18416 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988233 -1.061732 -0.178024 2 6 0 -1.702938 -1.557247 0.049680 3 6 0 -0.634395 -0.672234 0.264635 4 6 0 -0.868952 0.717367 0.240663 5 6 0 -2.159967 1.206035 0.008344 6 6 0 -3.218951 0.318346 -0.196128 7 1 0 -3.814317 -1.752552 -0.342351 8 1 0 -1.531759 -2.631878 0.064832 9 1 0 -2.339738 2.280238 -0.017232 10 1 0 -4.222597 0.700421 -0.374110 11 8 0 3.175631 -0.267835 0.408905 12 6 0 0.299819 1.646600 0.408914 13 1 0 0.076766 2.692818 0.117531 14 1 0 0.704418 1.637699 1.438936 15 6 0 0.732994 -1.179389 0.529609 16 1 0 0.981243 -1.090567 1.609291 17 1 0 0.843069 -2.256264 0.305958 18 16 0 1.996743 -0.270838 -0.457772 19 8 0 1.327250 1.272510 -0.516512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396198 0.000000 3 C 2.426564 1.404008 0.000000 4 C 2.798543 2.430201 1.409461 0.000000 5 C 2.421471 2.801127 2.433300 1.399818 0.000000 6 C 1.399347 2.424163 2.805972 2.423324 1.396870 7 H 1.089335 2.156329 3.412832 3.887876 3.407799 8 H 2.155378 1.088284 2.164576 3.418723 3.889397 9 H 3.408103 3.890537 3.421218 2.161547 1.089442 10 H 2.160391 3.409596 3.894531 3.409570 2.157860 11 O 6.242434 5.058860 3.834143 4.166243 5.549897 12 C 4.300098 3.795355 2.504109 1.502600 2.530830 13 H 4.855741 4.608145 3.442523 2.193616 2.688015 14 H 4.851511 4.234746 2.916709 2.181367 3.230732 15 C 3.789739 2.511348 1.482285 2.499481 3.785656 16 H 4.353397 3.139268 2.143219 2.926600 4.207685 17 H 4.042280 2.652632 2.166509 3.431874 4.592855 18 S 5.055073 3.949683 2.757875 3.110718 4.435838 19 O 4.917993 4.184511 2.870587 2.388472 3.527120 6 7 8 9 10 6 C 0.000000 7 H 2.159736 0.000000 8 H 3.408597 2.479734 0.000000 9 H 2.157323 4.306214 4.978799 0.000000 10 H 1.088561 2.486922 4.305519 2.483615 0.000000 11 O 6.449834 7.185273 5.278883 6.090449 7.502294 12 C 3.809472 5.389318 4.666737 2.747791 4.686217 13 H 4.074095 5.925650 5.562599 2.455173 4.764019 14 H 4.450500 5.923322 5.011779 3.435136 5.333020 15 C 4.288096 4.665497 2.730356 4.659371 5.376642 16 H 4.783952 5.219629 3.328088 5.003680 5.849912 17 H 4.835361 4.729194 2.416410 5.551087 5.904698 18 S 5.255384 5.998101 4.277610 5.050458 6.295279 19 O 4.656288 5.968002 4.874027 3.835570 5.581072 11 12 13 14 15 11 O 0.000000 12 C 3.454759 0.000000 13 H 4.295734 1.108705 0.000000 14 H 3.286171 1.106673 1.803699 0.000000 15 C 2.609977 2.861542 3.948978 2.960351 0.000000 16 H 2.633088 3.065506 4.166224 2.747560 1.111409 17 H 3.066805 3.941836 5.011600 4.057809 1.105348 18 S 1.463187 2.703195 3.577784 2.984982 1.843217 19 O 2.577901 1.432470 1.995744 2.084481 2.731176 16 17 18 19 16 H 0.000000 17 H 1.754029 0.000000 18 S 2.444575 2.419951 0.000000 19 O 3.197326 3.655562 1.683328 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107407 0.6922260 0.5695626 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592497186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 -0.000114 0.000045 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) = -0.787281933448E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-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 -0.000040885 0.000039121 0.000098180 2 6 -0.000069097 0.000019649 -0.000091407 3 6 -0.000003132 -0.000024637 -0.000142765 4 6 -0.000008180 -0.000018575 -0.000059476 5 6 0.000013577 -0.000005323 0.000132518 6 6 -0.000039342 0.000035092 0.000213444 7 1 -0.000002538 0.000005978 0.000013355 8 1 -0.000009517 0.000007047 -0.000015476 9 1 0.000005395 -0.000005086 0.000018584 10 1 0.000012065 -0.000001511 0.000033895 11 8 -0.000271008 0.000221504 0.000374133 12 6 0.000029682 -0.000034876 -0.000154631 13 1 0.000002345 -0.000004618 -0.000015443 14 1 0.000006345 0.000000777 -0.000017580 15 6 0.000014512 -0.000119346 -0.000230465 16 1 -0.000011731 -0.000031096 -0.000055850 17 1 -0.000005710 0.000032457 -0.000033866 18 16 0.000396063 0.000006531 0.000189058 19 8 -0.000018843 -0.000123087 -0.000256208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396063 RMS 0.000115215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051886882 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 13.45345 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991635 -1.059768 -0.172865 2 6 0 -1.705348 -1.556943 0.045033 3 6 0 -0.634478 -0.673709 0.256748 4 6 0 -0.867967 0.716051 0.237647 5 6 0 -2.160181 1.206489 0.015256 6 6 0 -3.221392 0.320558 -0.184659 7 1 0 -3.819295 -1.749389 -0.334222 8 1 0 -1.535087 -2.631783 0.055540 9 1 0 -2.339075 2.280940 -0.005894 10 1 0 -4.225921 0.704066 -0.354320 11 8 0 3.169622 -0.258985 0.427507 12 6 0 0.301591 1.645146 0.400679 13 1 0 0.078007 2.690751 0.107525 14 1 0 0.709060 1.638519 1.429607 15 6 0 0.732406 -1.185309 0.516489 16 1 0 0.978487 -1.109134 1.597843 17 1 0 0.840310 -2.259920 0.280841 18 16 0 2.003057 -0.270664 -0.456018 19 8 0 1.326092 1.268236 -0.526962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396136 0.000000 3 C 2.426890 1.404167 0.000000 4 C 2.798575 2.429981 1.409367 0.000000 5 C 2.421287 2.800771 2.433358 1.399930 0.000000 6 C 1.399368 2.424079 2.806338 2.423503 1.396785 7 H 1.089327 2.156303 3.413120 3.887900 3.407640 8 H 2.155210 1.088293 2.164633 3.418510 3.889049 9 H 3.407939 3.890186 3.421196 2.161562 1.089447 10 H 2.160440 3.409536 3.894885 3.409754 2.157846 11 O 6.242018 5.059280 3.830449 4.157989 5.542957 12 C 4.300099 3.795742 2.504801 1.502552 2.530077 13 H 4.854659 4.607294 3.442309 2.193453 2.687197 14 H 4.852197 4.237615 2.920118 2.181451 3.227938 15 C 3.789386 2.510582 1.482421 2.500823 3.786686 16 H 4.347380 3.132845 2.142379 2.931011 4.209267 17 H 4.041041 2.651443 2.166021 3.431687 4.592327 18 S 5.064564 3.956997 2.761715 3.114090 4.442592 19 O 4.918104 4.183113 2.868655 2.388185 3.528726 6 7 8 9 10 6 C 0.000000 7 H 2.159755 0.000000 8 H 3.408466 2.479544 0.000000 9 H 2.157206 4.306089 4.978456 0.000000 10 H 1.088550 2.487005 4.305400 2.483570 0.000000 11 O 6.446370 7.186550 5.282313 6.081514 7.498852 12 C 3.809011 5.389308 4.667401 2.746389 4.685512 13 H 4.072987 5.924436 5.561848 2.454199 4.762774 14 H 4.448745 5.924104 5.015948 3.429941 5.330069 15 C 4.288562 4.664748 2.728788 4.660661 5.377086 16 H 4.781247 5.211671 3.318918 5.007074 5.846751 17 H 4.834561 4.727669 2.414861 5.550686 5.903841 18 S 5.264793 6.008431 4.284278 5.056422 6.305602 19 O 4.657776 5.968099 4.871940 3.838037 5.583273 11 12 13 14 15 11 O 0.000000 12 C 3.442679 0.000000 13 H 4.285022 1.108701 0.000000 14 H 3.264826 1.106692 1.803696 0.000000 15 C 2.608835 2.865395 3.952130 2.967883 0.000000 16 H 2.625550 3.078546 4.179837 2.765952 1.111613 17 H 3.074239 3.943871 5.012014 4.066289 1.105423 18 S 1.463430 2.701712 3.576783 2.979091 1.843068 19 O 2.577212 1.432544 1.995956 2.084706 2.731508 16 17 18 19 16 H 0.000000 17 H 1.754393 0.000000 18 S 2.443587 2.419107 0.000000 19 O 3.207415 3.651905 1.682714 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137039 0.6916209 0.5691653 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610504667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 -0.000115 0.000045 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) = -0.787835847477E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-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 -0.000030843 0.000033064 0.000087992 2 6 -0.000062641 0.000019080 -0.000077692 3 6 -0.000001983 -0.000021627 -0.000123786 4 6 -0.000009656 -0.000015416 -0.000053977 5 6 0.000016209 -0.000007560 0.000113671 6 6 -0.000030520 0.000029000 0.000185700 7 1 -0.000001224 0.000005268 0.000012062 8 1 -0.000008807 0.000006895 -0.000013201 9 1 0.000005452 -0.000005204 0.000015939 10 1 0.000013073 -0.000002325 0.000029714 11 8 -0.000260055 0.000189663 0.000309243 12 6 0.000024728 -0.000029872 -0.000135931 13 1 0.000002004 -0.000004316 -0.000013795 14 1 0.000005102 0.000001020 -0.000015530 15 6 0.000016573 -0.000106424 -0.000201505 16 1 -0.000011457 -0.000027572 -0.000056097 17 1 -0.000005176 0.000035570 -0.000028744 18 16 0.000349108 0.000007581 0.000183726 19 8 -0.000009886 -0.000106824 -0.000217792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349108 RMS 0.000101149 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.061024703 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 13.72274 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.994955 -1.057853 -0.167555 2 6 0 -1.707736 -1.556644 0.040515 3 6 0 -0.634536 -0.675174 0.248828 4 6 0 -0.866919 0.714730 0.234516 5 6 0 -2.160272 1.206894 0.022060 6 6 0 -3.223691 0.322703 -0.173178 7 1 0 -3.824185 -1.746290 -0.325825 8 1 0 -1.538431 -2.631680 0.046475 9 1 0 -2.338258 2.281578 0.005250 10 1 0 -4.229041 0.707613 -0.334526 11 8 0 3.163224 -0.250237 0.446013 12 6 0 0.303338 1.643767 0.392355 13 1 0 0.079179 2.688700 0.097257 14 1 0 0.713488 1.639584 1.420258 15 6 0 0.731834 -1.191262 0.503150 16 1 0 0.975729 -1.128083 1.586043 17 1 0 0.837554 -2.263390 0.255175 18 16 0 2.009288 -0.270432 -0.454185 19 8 0 1.325145 1.264050 -0.537210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396073 0.000000 3 C 2.427220 1.404330 0.000000 4 C 2.798615 2.429764 1.409270 0.000000 5 C 2.421100 2.800406 2.433408 1.400044 0.000000 6 C 1.399388 2.423991 2.806701 2.423689 1.396699 7 H 1.089320 2.156276 3.413412 3.887933 3.407480 8 H 2.155041 1.088302 2.164691 3.418296 3.888693 9 H 3.407772 3.889827 3.421167 2.161576 1.089453 10 H 2.160490 3.409472 3.895237 3.409944 2.157832 11 O 6.241144 5.059385 3.826543 4.149451 5.535574 12 C 4.300114 3.796161 2.505533 1.502506 2.529299 13 H 4.853564 4.606434 3.442094 2.193285 2.686363 14 H 4.852820 4.240506 2.923614 2.181519 3.225008 15 C 3.789010 2.509788 1.482563 2.502195 3.787727 16 H 4.341240 3.126228 2.141546 2.935632 4.211017 17 H 4.039821 2.650297 2.165530 3.431451 4.591751 18 S 5.073917 3.964257 2.765474 3.117278 4.449105 19 O 4.918449 4.181919 2.866844 2.387982 3.530465 6 7 8 9 10 6 C 0.000000 7 H 2.159775 0.000000 8 H 3.408332 2.479354 0.000000 9 H 2.157085 4.305962 4.978105 0.000000 10 H 1.088539 2.487091 4.305278 2.483520 0.000000 11 O 6.442386 7.187335 5.285495 6.072122 7.494818 12 C 3.808539 5.389315 4.668103 2.744938 4.684784 13 H 4.071857 5.923207 5.561087 2.453205 4.761502 14 H 4.446863 5.924814 5.020171 3.424552 5.326953 15 C 4.289019 4.663964 2.727171 4.661972 5.377518 16 H 4.778573 5.203517 3.309392 5.010709 5.843628 17 H 4.833744 4.726179 2.413400 5.550224 5.902965 18 S 5.273977 6.018641 4.290974 5.062113 6.315666 19 O 4.659459 5.968453 4.870058 3.840592 5.585667 11 12 13 14 15 11 O 0.000000 12 C 3.430609 0.000000 13 H 4.274379 1.108700 0.000000 14 H 3.243730 1.106718 1.803698 0.000000 15 C 2.607767 2.869368 3.955352 2.975754 0.000000 16 H 2.618285 3.091949 4.193819 2.785001 1.111815 17 H 3.081873 3.945894 5.012312 4.075048 1.105499 18 S 1.463671 2.700195 3.575734 2.973347 1.842907 19 O 2.576495 1.432608 1.996148 2.084905 2.731835 16 17 18 19 16 H 0.000000 17 H 1.754772 0.000000 18 S 2.442609 2.418270 0.000000 19 O 3.217545 3.648075 1.682136 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163472 0.6910611 0.5688032 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635777479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 -0.000116 0.000044 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) = -0.788312568986E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-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 -0.000021333 0.000027240 0.000077485 2 6 -0.000056314 0.000018533 -0.000064630 3 6 -0.000000934 -0.000018786 -0.000105031 4 6 -0.000011385 -0.000012272 -0.000048111 5 6 0.000018161 -0.000009525 0.000095543 6 6 -0.000022495 0.000023356 0.000158408 7 1 0.000000053 0.000004597 0.000010721 8 1 -0.000008089 0.000006716 -0.000011028 9 1 0.000005431 -0.000005275 0.000013397 10 1 0.000013958 -0.000003068 0.000025599 11 8 -0.000246856 0.000158652 0.000246294 12 6 0.000019949 -0.000025210 -0.000117168 13 1 0.000001697 -0.000004041 -0.000012072 14 1 0.000003949 0.000001170 -0.000013530 15 6 0.000018530 -0.000093657 -0.000172323 16 1 -0.000011202 -0.000023938 -0.000056430 17 1 -0.000004662 0.000038761 -0.000023450 18 16 0.000303901 0.000007934 0.000177624 19 8 -0.000002360 -0.000091188 -0.000181298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303901 RMS 0.000087645 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073121417 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 13.99203 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998191 -1.055988 -0.162089 2 6 0 -1.710100 -1.556352 0.036137 3 6 0 -0.634567 -0.676627 0.240880 4 6 0 -0.865812 0.713406 0.231270 5 6 0 -2.160245 1.207249 0.028746 6 6 0 -3.225846 0.324778 -0.161693 7 1 0 -3.828984 -1.743259 -0.317148 8 1 0 -1.541786 -2.631569 0.037655 9 1 0 -2.337292 2.282153 0.016185 10 1 0 -4.231955 0.711059 -0.314743 11 8 0 3.156439 -0.241610 0.464418 12 6 0 0.305057 1.642465 0.383946 13 1 0 0.080277 2.686668 0.086734 14 1 0 0.717695 1.640896 1.410895 15 6 0 0.731278 -1.197242 0.489584 16 1 0 0.972971 -1.147419 1.573871 17 1 0 0.834804 -2.266655 0.228945 18 16 0 2.015435 -0.270140 -0.452273 19 8 0 1.324410 1.259962 -0.547254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427553 1.404495 0.000000 4 C 2.798665 2.429548 1.409170 0.000000 5 C 2.420911 2.800031 2.433451 1.400162 0.000000 6 C 1.399408 2.423896 2.807062 2.423883 1.396612 7 H 1.089312 2.156250 3.413707 3.887976 3.407320 8 H 2.154871 1.088312 2.164750 3.418082 3.888328 9 H 3.407602 3.889459 3.421131 2.161592 1.089459 10 H 2.160540 3.409402 3.895586 3.410141 2.157817 11 O 6.239807 5.059167 3.822426 4.140642 5.527760 12 C 4.300145 3.796612 2.506302 1.502463 2.528496 13 H 4.852458 4.605565 3.441877 2.193111 2.685513 14 H 4.853377 4.243411 2.927193 2.181569 3.221944 15 C 3.788611 2.508964 1.482710 2.503597 3.788780 16 H 4.334979 3.119411 2.140722 2.940471 4.212946 17 H 4.038622 2.649196 2.165036 3.431161 4.591122 18 S 5.083130 3.971460 2.769152 3.120285 4.455374 19 O 4.919029 4.180935 2.865156 2.387863 3.532332 6 7 8 9 10 6 C 0.000000 7 H 2.159796 0.000000 8 H 3.408193 2.479164 0.000000 9 H 2.156962 4.305833 4.977745 0.000000 10 H 1.088528 2.487180 4.305154 2.483465 0.000000 11 O 6.437885 7.187623 5.288416 6.062291 7.490196 12 C 3.808056 5.389337 4.668845 2.743438 4.684033 13 H 4.070711 5.921967 5.560318 2.452192 4.760206 14 H 4.444852 5.925447 5.024439 3.418972 5.323670 15 C 4.289468 4.663147 2.725501 4.663305 5.377940 16 H 4.775940 5.195166 3.299494 5.014597 5.840553 17 H 4.832908 4.724730 2.412039 5.549694 5.902069 18 S 5.282933 6.028729 4.297696 5.067532 6.325468 19 O 4.661335 5.969066 4.868388 3.843227 5.588251 11 12 13 14 15 11 O 0.000000 12 C 3.418566 0.000000 13 H 4.263828 1.108702 0.000000 14 H 3.222906 1.106751 1.803703 0.000000 15 C 2.606774 2.873458 3.958642 2.983961 0.000000 16 H 2.611304 3.105718 4.208171 2.804715 1.112015 17 H 3.089700 3.947895 5.012479 4.084076 1.105574 18 S 1.463908 2.698650 3.574644 2.967757 1.842734 19 O 2.575758 1.432662 1.996321 2.085080 2.732158 16 17 18 19 16 H 0.000000 17 H 1.755165 0.000000 18 S 2.441641 2.417441 0.000000 19 O 3.227718 3.644067 1.681591 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186651 0.6905464 0.5684756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667746810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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 sym break TS IRC.chk" B after Tr= -0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 -0.000117 0.000044 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) = -0.788713942492E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012367 0.000021695 0.000066632 2 6 -0.000050133 0.000018013 -0.000052340 3 6 0.000000022 -0.000016124 -0.000086536 4 6 -0.000013310 -0.000009171 -0.000041877 5 6 0.000019473 -0.000011212 0.000078260 6 6 -0.000015267 0.000018177 0.000131680 7 1 0.000001288 0.000003968 0.000009314 8 1 -0.000007363 0.000006517 -0.000008985 9 1 0.000005341 -0.000005302 0.000010969 10 1 0.000014719 -0.000003737 0.000021592 11 8 -0.000231569 0.000128761 0.000185494 12 6 0.000015403 -0.000020924 -0.000098465 13 1 0.000001427 -0.000003796 -0.000010289 14 1 0.000002892 0.000001226 -0.000011595 15 6 0.000020395 -0.000081105 -0.000142985 16 1 -0.000010971 -0.000020193 -0.000056833 17 1 -0.000004166 0.000042009 -0.000017984 18 16 0.000260446 0.000007566 0.000170789 19 8 0.000003738 -0.000076369 -0.000146842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260446 RMS 0.000074823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089644541 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 14.26132 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001353 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07514 -14.26132 2 -0.07510 -13.99203 3 -0.07506 -13.72274 4 -0.07500 -13.45345 5 -0.07494 -13.18416 6 -0.07487 -12.91488 7 -0.07479 -12.64559 8 -0.07470 -12.37630 9 -0.07460 -12.10701 10 -0.07450 -11.83773 11 -0.07439 -11.56844 12 -0.07427 -11.29915 13 -0.07414 -11.02987 14 -0.07400 -10.76059 15 -0.07385 -10.49131 16 -0.07370 -10.22203 17 -0.07353 -9.95277 18 -0.07336 -9.68350 19 -0.07318 -9.41425 20 -0.07299 -9.14501 21 -0.07278 -8.87577 22 -0.07257 -8.60655 23 -0.07234 -8.33733 24 -0.07210 -8.06813 25 -0.07184 -7.79894 26 -0.07156 -7.52979 27 -0.07125 -7.26069 28 -0.07093 -6.99166 29 -0.07056 -6.72273 30 -0.07015 -6.45388 31 -0.06967 -6.18505 32 -0.06912 -5.91617 33 -0.06846 -5.64725 34 -0.06768 -5.37831 35 -0.06675 -5.10948 36 -0.06564 -4.84090 37 -0.06428 -4.57263 38 -0.06256 -4.30440 39 -0.06034 -4.03621 40 -0.05746 -3.76814 41 -0.05373 -3.49966 42 -0.04906 -3.23073 43 -0.04355 -2.96159 44 -0.03743 -2.69236 45 -0.03099 -2.42311 46 -0.02455 -2.15384 47 -0.01843 -1.88458 48 -0.01293 -1.61531 49 -0.00835 -1.34605 50 -0.00483 -1.07680 51 -0.00240 -0.80757 52 -0.00093 -0.53836 53 -0.00020 -0.26921 54 0.00000 0.00000 55 -0.00014 0.26919 56 -0.00050 0.53838 57 -0.00097 0.80761 58 -0.00151 1.07685 59 -0.00206 1.34610 60 -0.00261 1.61535 61 -0.00314 1.88460 62 -0.00364 2.15386 63 -0.00411 2.42312 64 -0.00454 2.69238 65 -0.00494 2.96165 66 -0.00530 3.23092 67 -0.00564 3.50019 68 -0.00595 3.76946 69 -0.00623 4.03874 70 -0.00649 4.30802 71 -0.00673 4.57730 72 -0.00695 4.84658 73 -0.00715 5.11587 74 -0.00734 5.38515 75 -0.00752 5.65444 76 -0.00768 5.92372 77 -0.00784 6.19301 78 -0.00798 6.46230 79 -0.00811 6.73159 80 -0.00823 7.00088 81 -0.00835 7.27016 82 -0.00846 7.53945 83 -0.00856 7.80873 84 -0.00865 8.07801 85 -0.00874 8.34729 86 -0.00882 8.61656 87 -0.00890 8.88583 88 -0.00897 9.15509 89 -0.00904 9.42436 90 -0.00910 9.69362 91 -0.00917 9.96288 92 -0.00922 10.23215 93 -0.00928 10.50142 94 -0.00933 10.77069 95 -0.00938 11.03996 96 -0.00943 11.30923 97 -0.00948 11.57849 98 -0.00952 11.84776 99 -0.00956 12.11702 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998191 -1.055988 -0.162089 2 6 0 -1.710100 -1.556352 0.036137 3 6 0 -0.634567 -0.676627 0.240880 4 6 0 -0.865812 0.713406 0.231270 5 6 0 -2.160245 1.207249 0.028746 6 6 0 -3.225846 0.324778 -0.161693 7 1 0 -3.828984 -1.743259 -0.317148 8 1 0 -1.541786 -2.631569 0.037655 9 1 0 -2.337292 2.282153 0.016185 10 1 0 -4.231955 0.711059 -0.314743 11 8 0 3.156439 -0.241610 0.464418 12 6 0 0.305057 1.642465 0.383946 13 1 0 0.080277 2.686668 0.086734 14 1 0 0.717695 1.640896 1.410895 15 6 0 0.731278 -1.197242 0.489584 16 1 0 0.972971 -1.147419 1.573871 17 1 0 0.834804 -2.266655 0.228945 18 16 0 2.015435 -0.270140 -0.452273 19 8 0 1.324410 1.259962 -0.547254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427553 1.404495 0.000000 4 C 2.798665 2.429548 1.409170 0.000000 5 C 2.420911 2.800031 2.433451 1.400162 0.000000 6 C 1.399408 2.423896 2.807062 2.423883 1.396612 7 H 1.089312 2.156250 3.413707 3.887976 3.407320 8 H 2.154871 1.088312 2.164750 3.418082 3.888328 9 H 3.407602 3.889459 3.421131 2.161592 1.089459 10 H 2.160540 3.409402 3.895586 3.410141 2.157817 11 O 6.239807 5.059167 3.822426 4.140642 5.527760 12 C 4.300145 3.796612 2.506302 1.502463 2.528496 13 H 4.852458 4.605565 3.441877 2.193111 2.685513 14 H 4.853377 4.243411 2.927193 2.181569 3.221944 15 C 3.788611 2.508964 1.482710 2.503597 3.788780 16 H 4.334979 3.119411 2.140722 2.940471 4.212946 17 H 4.038622 2.649196 2.165036 3.431161 4.591122 18 S 5.083130 3.971460 2.769152 3.120285 4.455374 19 O 4.919029 4.180935 2.865156 2.387863 3.532332 6 7 8 9 10 6 C 0.000000 7 H 2.159796 0.000000 8 H 3.408193 2.479164 0.000000 9 H 2.156962 4.305833 4.977745 0.000000 10 H 1.088528 2.487180 4.305154 2.483465 0.000000 11 O 6.437885 7.187623 5.288416 6.062291 7.490196 12 C 3.808056 5.389337 4.668845 2.743438 4.684033 13 H 4.070711 5.921967 5.560318 2.452192 4.760206 14 H 4.444852 5.925447 5.024439 3.418972 5.323670 15 C 4.289468 4.663147 2.725501 4.663305 5.377940 16 H 4.775940 5.195166 3.299494 5.014597 5.840553 17 H 4.832908 4.724730 2.412039 5.549694 5.902069 18 S 5.282933 6.028729 4.297696 5.067532 6.325468 19 O 4.661335 5.969066 4.868388 3.843227 5.588251 11 12 13 14 15 11 O 0.000000 12 C 3.418566 0.000000 13 H 4.263828 1.108702 0.000000 14 H 3.222906 1.106751 1.803703 0.000000 15 C 2.606774 2.873458 3.958642 2.983961 0.000000 16 H 2.611304 3.105718 4.208171 2.804715 1.112015 17 H 3.089700 3.947895 5.012479 4.084076 1.105574 18 S 1.463908 2.698650 3.574644 2.967757 1.842734 19 O 2.575758 1.432662 1.996321 2.085080 2.732158 16 17 18 19 16 H 0.000000 17 H 1.755165 0.000000 18 S 2.441641 2.417441 0.000000 19 O 3.227718 3.644067 1.681591 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186651 0.6905464 0.5684756 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13329 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110839 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206677 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907014 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102344 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123436 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167082 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 0.853986 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846068 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850885 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848978 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.699615 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.018027 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 0.845719 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863601 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.611402 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.792092 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.810689 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779398 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 6.562147 Mulliken charges: 1 1 C -0.110839 2 C -0.206677 3 C 0.092986 4 C -0.102344 5 C -0.123436 6 C -0.167082 7 H 0.146014 8 H 0.153932 9 H 0.149115 10 H 0.151022 11 O -0.699615 12 C -0.018027 13 H 0.154281 14 H 0.136399 15 C -0.611402 16 H 0.207908 17 H 0.189311 18 S 1.220602 19 O -0.562147 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035175 2 C -0.052745 3 C 0.092986 4 C -0.102344 5 C 0.025679 6 C -0.016061 11 O -0.699615 12 C 0.272653 15 C -0.214183 18 S 1.220602 19 O -0.562147 APT charges: 1 1 C -0.110839 2 C -0.206677 3 C 0.092986 4 C -0.102344 5 C -0.123436 6 C -0.167082 7 H 0.146014 8 H 0.153932 9 H 0.149115 10 H 0.151022 11 O -0.699615 12 C -0.018027 13 H 0.154281 14 H 0.136399 15 C -0.611402 16 H 0.207908 17 H 0.189311 18 S 1.220602 19 O -0.562147 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035175 2 C -0.052745 3 C 0.092986 4 C -0.102344 5 C 0.025679 6 C -0.016061 11 O -0.699615 12 C 0.272653 15 C -0.214183 18 S 1.220602 19 O -0.562147 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0450 Y= -0.9986 Z= -0.6136 Tot= 4.2114 N-N= 3.410667746810D+02 E-N=-6.103377773206D+02 KE=-3.436847924299D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.395 -5.617 95.099 11.355 -2.432 30.589 This type of calculation cannot be archived. THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 5 minutes 7.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 24 15:37:56 2017.