Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4752. 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 10-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_fr zoptPM6_opt+freqPM6_IRCPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=300,recorrect=never,calcall,phase=(17,18)) pm 6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,26=1,38=1,42=300,44=3,57=2,71=1,101=17,102=18,131=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=10,22=1,26=1,42=300,44=3,71=1,101=17,102=18,131=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=10,22=1,26=1,42=300,44=3,71=1,101=17,102=18,131=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; ------------------------------------- rotateda_frzoptPM6_opt+freqPM6_IRCPM6 ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.42794 -1.402 0.54126 H 1.215 -2.39392 0.93872 C 2.51568 -1.171 -0.23128 H 3.21971 -1.96627 -0.47673 C 2.77868 0.14903 -0.76693 H 3.66171 0.2792 -1.38875 C 1.93595 1.17364 -0.49833 H 2.11006 2.17183 -0.90108 C 0.76283 0.99853 0.3524 C 0.48976 -0.33525 0.88066 C -0.67827 -0.62065 1.54617 H -0.90993 -1.62718 1.87097 H -1.24489 0.12937 2.08551 C -0.12922 2.02185 0.5247 H -0.88656 2.04193 1.30074 H -0.05787 2.94956 -0.03006 S -2.0656 -0.2795 -0.2893 O -1.76727 1.13234 -0.44904 O -1.81744 -1.38202 -1.15877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 300 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. 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 1.427935 -1.401998 0.541261 2 1 0 1.214998 -2.393922 0.938721 3 6 0 2.515681 -1.171000 -0.231283 4 1 0 3.219710 -1.966265 -0.476725 5 6 0 2.778681 0.149028 -0.766928 6 1 0 3.661708 0.279200 -1.388753 7 6 0 1.935951 1.173641 -0.498325 8 1 0 2.110055 2.171834 -0.901076 9 6 0 0.762829 0.998534 0.352397 10 6 0 0.489760 -0.335251 0.880660 11 6 0 -0.678274 -0.620649 1.546172 12 1 0 -0.909925 -1.627176 1.870971 13 1 0 -1.244885 0.129368 2.085506 14 6 0 -0.129222 2.021847 0.524699 15 1 0 -0.886562 2.041932 1.300741 16 1 0 -0.057868 2.949559 -0.030059 17 16 0 -2.065600 -0.279498 -0.289302 18 8 0 -1.767267 1.132338 -0.449036 19 8 0 -1.817443 -1.382022 -1.158766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089601 0.000000 3 C 1.354022 2.134531 0.000000 4 H 2.136621 2.491034 1.090112 0.000000 5 C 2.437530 3.438159 1.448640 2.180181 0.000000 6 H 3.397223 4.306867 2.180870 2.463589 1.087818 7 C 2.823603 3.913104 2.429967 3.392273 1.353578 8 H 3.913809 5.003210 3.433321 4.305261 2.134666 9 C 2.498117 3.472318 2.849570 3.938749 2.457277 10 C 1.460587 2.183453 2.457488 3.457648 2.861509 11 C 2.460989 2.664202 3.696428 4.593155 4.230056 12 H 2.698967 2.443826 4.045040 4.762409 4.870239 13 H 3.445830 3.705824 4.604381 5.557816 4.932124 14 C 3.761346 4.634367 4.214415 5.303134 3.692107 15 H 4.218336 4.921830 4.923950 6.007204 4.614363 16 H 4.633580 5.577769 4.862371 5.925146 4.053635 17 S 3.762264 4.091595 4.667577 5.551109 4.886596 18 O 4.196768 4.822270 4.867897 5.871290 4.661931 19 O 3.663737 3.823492 4.436296 5.116584 4.860248 6 7 8 9 10 6 H 0.000000 7 C 2.138019 0.000000 8 H 2.495500 1.090371 0.000000 9 C 3.457245 1.459659 2.182394 0.000000 10 C 3.948296 2.503961 3.476408 1.460346 0.000000 11 C 5.315915 3.772747 4.643465 2.474597 1.374286 12 H 5.929578 4.642968 5.589007 3.463889 2.146836 13 H 6.013949 4.228996 4.934264 2.791063 2.162526 14 C 4.590127 2.455804 2.658889 1.368434 2.462876 15 H 5.570221 3.457911 3.720831 2.169914 2.778800 16 H 4.776203 2.710807 2.462401 2.150887 3.452431 17 S 5.858583 4.262360 4.880511 3.169409 2.811011 18 O 5.575364 3.703776 4.039619 2.657364 3.002679 19 O 5.730065 4.588634 5.302974 3.822102 3.252410 11 12 13 14 15 11 C 0.000000 12 H 1.082706 0.000000 13 H 1.083723 1.801019 0.000000 14 C 2.885767 3.967028 2.694865 0.000000 15 H 2.681969 3.713228 2.098131 1.084531 0.000000 16 H 3.951682 5.028560 3.719960 1.083281 1.811505 17 S 2.325945 2.796176 2.545674 3.115822 3.050804 18 O 2.870492 3.705723 2.775380 2.102993 2.159797 19 O 3.032175 3.172223 3.624558 4.155775 4.317311 16 17 18 19 16 H 0.000000 17 S 3.811168 0.000000 18 O 2.529798 1.451826 0.000000 19 O 4.809644 1.425871 2.613090 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575505 0.8106939 0.6888240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592642670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540824947825E-02 A.U. after 22 cycles NFock= 21 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243019 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.838215 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.058300 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857452 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.209051 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846397 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.079287 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856481 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.141887 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.808439 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529621 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826409 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.826675 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101528 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848860 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852578 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808475 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645437 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.621886 Mulliken charges: 1 1 C -0.243019 2 H 0.161785 3 C -0.058300 4 H 0.142548 5 C -0.209051 6 H 0.153603 7 C -0.079287 8 H 0.143519 9 C -0.141887 10 C 0.191561 11 C -0.529621 12 H 0.173591 13 H 0.173325 14 C -0.101528 15 H 0.151140 16 H 0.147422 17 S 1.191525 18 O -0.645437 19 O -0.621886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081235 3 C 0.084248 5 C -0.055448 7 C 0.064232 9 C -0.141887 10 C 0.191561 11 C -0.182705 14 C 0.197033 17 S 1.191525 18 O -0.645437 19 O -0.621886 APT charges: 1 1 C -0.243019 2 H 0.161785 3 C -0.058300 4 H 0.142548 5 C -0.209051 6 H 0.153603 7 C -0.079287 8 H 0.143519 9 C -0.141887 10 C 0.191561 11 C -0.529621 12 H 0.173591 13 H 0.173325 14 C -0.101528 15 H 0.151140 16 H 0.147422 17 S 1.191525 18 O -0.645437 19 O -0.621886 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081235 3 C 0.084248 5 C -0.055448 7 C 0.064232 9 C -0.141887 10 C 0.191561 11 C -0.182705 14 C 0.197033 17 S 1.191525 18 O -0.645437 19 O -0.621886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4340 Y= 1.3976 Z= 2.4957 Tot= 2.8931 N-N= 3.410592642670D+02 E-N=-6.106987547569D+02 KE=-3.438844921320D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.478 -5.270 124.269 -19.026 1.583 50.907 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001821 0.000000873 0.000001210 2 1 -0.000000178 -0.000000048 -0.000000308 3 6 0.000001301 0.000001859 -0.000001184 4 1 0.000000101 -0.000000144 -0.000000039 5 6 0.000000165 -0.000001683 0.000000340 6 1 -0.000000068 -0.000000104 -0.000000058 7 6 -0.000001584 0.000000097 0.000001840 8 1 0.000000016 0.000000253 -0.000000153 9 6 0.000003569 -0.000015428 -0.000000963 10 6 -0.000010802 0.000006102 -0.000002005 11 6 0.000006749 0.000001622 -0.000002175 12 1 0.000001013 0.000000731 0.000000383 13 1 0.000000314 0.000000615 -0.000002131 14 6 -0.000002466 0.000007477 -0.000000494 15 1 -0.000001288 0.000000299 0.000003870 16 1 0.000000711 0.000000153 0.000000279 17 16 0.000002657 0.000000699 -0.000001626 18 8 0.000000252 -0.000004621 0.000001907 19 8 0.000001361 0.000001250 0.000001308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015428 RMS 0.000003273 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 17 18 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2658 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.468763 -1.391647 0.562118 2 1 0 1.256523 -2.383594 0.959681 3 6 0 2.557673 -1.160422 -0.211026 4 1 0 3.261431 -1.956309 -0.455453 5 6 0 2.819977 0.158153 -0.745889 6 1 0 3.703305 0.290427 -1.366724 7 6 0 1.974769 1.182668 -0.477601 8 1 0 2.148911 2.180943 -0.879966 9 6 0 0.802636 1.003896 0.370016 10 6 0 0.531179 -0.325769 0.897295 11 6 0 -0.648296 -0.611742 1.552373 12 1 0 -0.876531 -1.619062 1.877899 13 1 0 -1.201743 0.136478 2.108499 14 6 0 -0.104645 2.022245 0.532966 15 1 0 -0.842487 2.051339 1.328371 16 1 0 -0.039577 2.945239 -0.031141 17 16 0 -2.019458 -0.269475 -0.262502 18 8 0 -1.709895 1.146812 -0.421364 19 8 0 -1.774103 -1.370085 -1.137829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089523 0.000000 3 C 1.355338 2.135344 0.000000 4 H 2.137276 2.490950 1.090163 0.000000 5 C 2.436912 3.437125 1.446900 2.179491 0.000000 6 H 3.397496 4.306889 2.180155 2.464446 1.087751 7 C 2.822083 3.911506 2.429179 3.392516 1.354986 8 H 3.912238 5.001565 3.432097 4.305202 2.135412 9 C 2.493844 3.468256 2.846408 3.935719 2.455644 10 C 1.458597 2.182809 2.455952 3.455844 2.858816 11 C 2.463899 2.668160 3.699846 4.596214 4.231271 12 H 2.698778 2.444903 4.045703 4.762457 4.868976 13 H 3.443554 3.703190 4.603841 5.556395 4.931757 14 C 3.759138 4.631012 4.215546 5.304368 3.696446 15 H 4.217011 4.920407 4.924047 6.007114 4.615230 16 H 4.629863 5.572976 4.861535 5.924683 4.056571 17 S 3.755923 4.085985 4.663321 5.547110 4.882280 18 O 4.185078 4.813593 4.855894 5.860427 4.647849 19 O 3.661484 3.822491 4.434773 5.115261 4.857437 6 7 8 9 10 6 H 0.000000 7 C 2.138801 0.000000 8 H 2.495420 1.090310 0.000000 9 C 3.455312 1.457501 2.181822 0.000000 10 C 3.945613 2.499935 3.472653 1.455927 0.000000 11 C 5.317091 3.771096 4.641091 2.472540 1.379155 12 H 5.928628 4.639826 5.585621 3.460235 2.148450 13 H 6.013349 4.227606 4.933320 2.791464 2.164187 14 C 4.594398 2.459694 2.664596 1.373588 2.459711 15 H 5.570330 3.457319 3.720486 2.173019 2.779106 16 H 4.779223 2.713591 2.468630 2.153849 3.447790 17 S 5.855152 4.255447 4.874536 3.160026 2.802507 18 O 5.561459 3.685267 4.021209 2.638090 2.988272 19 O 5.728149 4.583283 5.297766 3.814311 3.247561 11 12 13 14 15 11 C 0.000000 12 H 1.082938 0.000000 13 H 1.084165 1.800239 0.000000 14 C 2.876218 3.957748 2.691105 0.000000 15 H 2.679531 3.711467 2.098656 1.085324 0.000000 16 H 3.940833 5.017746 3.717234 1.083683 1.814386 17 S 2.300218 2.776506 2.540689 3.090511 3.049970 18 O 2.848709 3.692041 2.771137 2.062512 2.152241 19 O 3.013256 3.156302 3.624359 4.133588 4.319282 16 17 18 19 16 H 0.000000 17 S 3.782571 0.000000 18 O 2.485272 1.458402 0.000000 19 O 4.780728 1.427494 2.617674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663648 0.8140588 0.6909279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4250696461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.078142 0.017436 0.037560 Rot= 1.000000 0.000027 0.000017 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557917811545E-02 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.95D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202862 0.000173441 0.000190880 2 1 -0.000002187 0.000008196 0.000004675 3 6 0.000148624 0.000237581 -0.000062758 4 1 -0.000001519 0.000005400 0.000007589 5 6 0.000026281 -0.000191957 0.000126612 6 1 -0.000003350 0.000014320 0.000013744 7 6 -0.000409255 0.000043537 0.000200837 8 1 -0.000022963 -0.000003499 0.000007072 9 6 0.000162411 -0.000787975 -0.000286911 10 6 0.000340148 0.000153359 -0.000565280 11 6 -0.001591398 0.000015057 -0.001418917 12 1 -0.000039595 -0.000007778 -0.000072412 13 1 0.000097417 -0.000088611 0.000041125 14 6 -0.002408195 -0.000861607 -0.001281049 15 1 0.000186209 0.000064145 0.000010659 16 1 -0.000156191 -0.000119806 -0.000118916 17 16 0.001203577 -0.000226136 0.001938689 18 8 0.002410394 0.001270004 0.001138353 19 8 0.000262455 0.000302329 0.000126008 ------------------------------------------------------------------- Cartesian Forces: Max 0.002410394 RMS 0.000708876 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 = 0.000003060 at pt 43 Maximum DWI gradient std dev = 0.071937865 at pt 42 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.26569 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467997 -1.390360 0.563149 2 1 0 1.256286 -2.382448 0.960380 3 6 0 2.558321 -1.159060 -0.211072 4 1 0 3.261267 -1.955991 -0.454666 5 6 0 2.819938 0.157528 -0.744901 6 1 0 3.703152 0.292088 -1.365285 7 6 0 1.972283 1.182471 -0.476341 8 1 0 2.146664 2.180649 -0.878630 9 6 0 0.801810 0.999476 0.367831 10 6 0 0.531983 -0.325186 0.893725 11 6 0 -0.660004 -0.611519 1.538973 12 1 0 -0.882683 -1.619439 1.867338 13 1 0 -1.197995 0.134289 2.113690 14 6 0 -0.122631 2.013108 0.521234 15 1 0 -0.837436 2.053333 1.337721 16 1 0 -0.060310 2.932560 -0.049708 17 16 0 -2.015356 -0.269304 -0.256111 18 8 0 -1.694246 1.153422 -0.413474 19 8 0 -1.772358 -1.368186 -1.137097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089427 0.000000 3 C 1.357102 2.136416 0.000000 4 H 2.138154 2.490817 1.090216 0.000000 5 C 2.436123 3.435763 1.444583 2.178525 0.000000 6 H 3.397853 4.306857 2.179146 2.465431 1.087681 7 C 2.820337 3.909663 2.428286 3.392918 1.356890 8 H 3.910424 4.999658 3.430561 4.305099 2.136399 9 C 2.488628 3.463390 2.842488 3.931948 2.453546 10 C 1.456022 2.182060 2.453970 3.453502 2.855318 11 C 2.467228 2.672662 3.704062 4.599844 4.232908 12 H 2.697978 2.445393 4.046264 4.762069 4.867320 13 H 3.440384 3.699673 4.602954 5.554344 4.931112 14 C 3.757054 4.627653 4.217396 5.306308 3.702025 15 H 4.215922 4.919574 4.924367 6.007220 4.616034 16 H 4.625900 5.568034 4.860516 5.924086 4.059547 17 S 3.749894 4.080303 4.659637 5.543202 4.878644 18 O 4.174255 4.805777 4.844881 5.850407 4.634599 19 O 3.659403 3.821102 4.433513 5.113571 4.854977 6 7 8 9 10 6 H 0.000000 7 C 2.139839 0.000000 8 H 2.495225 1.090231 0.000000 9 C 3.452807 1.454689 2.181162 0.000000 10 C 3.942140 2.494910 3.468089 1.450551 0.000000 11 C 5.318680 3.769460 4.638792 2.470583 1.385339 12 H 5.927367 4.636202 5.581931 3.456119 2.150418 13 H 6.012438 4.225826 4.932374 2.792094 2.166161 14 C 4.599726 2.464504 2.671589 1.380426 2.456601 15 H 5.570024 3.455972 3.719311 2.176793 2.780250 16 H 4.781891 2.715927 2.474513 2.157407 3.442932 17 S 5.852074 4.249402 4.869519 3.152068 2.795385 18 O 5.547951 3.667184 4.003019 2.620007 2.975088 19 O 5.726237 4.578732 5.293370 3.807489 3.243774 11 12 13 14 15 11 C 0.000000 12 H 1.083196 0.000000 13 H 1.084419 1.798798 0.000000 14 C 2.865874 3.947794 2.687431 0.000000 15 H 2.678324 3.711037 2.101157 1.085917 0.000000 16 H 3.929890 5.007201 3.715499 1.084089 1.817120 17 S 2.275174 2.759502 2.539079 3.065303 3.053267 18 O 2.827848 3.680965 2.769739 2.020573 2.147242 19 O 2.995201 3.143450 3.626974 4.111546 4.324996 16 17 18 19 16 H 0.000000 17 S 3.757225 0.000000 18 O 2.442827 1.466978 0.000000 19 O 4.754991 1.429239 2.624546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6746247 0.8171745 0.6928262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7589296604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000219 -0.000117 -0.000107 Rot= 1.000000 0.000021 0.000001 -0.000034 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.620246834910E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000359504 0.000407953 0.000395909 2 1 -0.000005854 0.000023747 0.000013581 3 6 0.000291406 0.000484528 -0.000110671 4 1 -0.000006934 0.000008695 0.000014845 5 6 0.000044299 -0.000357567 0.000292050 6 1 -0.000005703 0.000036263 0.000029690 7 6 -0.000832892 0.000042332 0.000466938 8 1 -0.000051701 -0.000007636 0.000027305 9 6 0.000142310 -0.001573742 -0.000675982 10 6 0.000604147 0.000239899 -0.001197908 11 6 -0.003637992 0.000088655 -0.003611964 12 1 -0.000121144 -0.000008140 -0.000213377 13 1 0.000170471 -0.000134566 0.000109629 14 6 -0.005647196 -0.002418039 -0.003248085 15 1 0.000306430 0.000101172 0.000106112 16 1 -0.000435699 -0.000272321 -0.000373770 17 16 0.002927063 -0.000325194 0.004740614 18 8 0.005973488 0.002995529 0.002954177 19 8 0.000645005 0.000668433 0.000280908 ------------------------------------------------------------------- Cartesian Forces: Max 0.005973488 RMS 0.001713815 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 = 0.000004387 at pt 68 Maximum DWI gradient std dev = 0.039768649 at pt 20 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 0.53132 # 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 1.467149 -1.388986 0.564310 2 1 0 1.255975 -2.381330 0.960902 3 6 0 2.559119 -1.157601 -0.211308 4 1 0 3.260932 -1.955829 -0.454145 5 6 0 2.820006 0.156598 -0.743931 6 1 0 3.702866 0.293601 -1.364182 7 6 0 1.969851 1.182385 -0.474817 8 1 0 2.144610 2.180303 -0.877340 9 6 0 0.801589 0.994757 0.365673 10 6 0 0.533415 -0.324479 0.890009 11 6 0 -0.671806 -0.611115 1.526029 12 1 0 -0.887692 -1.619554 1.858259 13 1 0 -1.193025 0.131807 2.120059 14 6 0 -0.141250 2.004052 0.509540 15 1 0 -0.830697 2.056692 1.347654 16 1 0 -0.079033 2.920977 -0.066422 17 16 0 -2.011613 -0.269538 -0.249977 18 8 0 -1.678747 1.161063 -0.405627 19 8 0 -1.770667 -1.366693 -1.136496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089324 0.000000 3 C 1.359235 2.137703 0.000000 4 H 2.139209 2.490634 1.090265 0.000000 5 C 2.435271 3.434199 1.441828 2.177323 0.000000 6 H 3.398324 4.306802 2.177903 2.466457 1.087623 7 C 2.818589 3.907809 2.427387 3.393480 1.359200 8 H 3.908597 4.997729 3.428850 4.304980 2.137601 9 C 2.482873 3.458140 2.838039 3.927649 2.451069 10 C 1.452968 2.181228 2.451626 3.450710 2.851262 11 C 2.470854 2.677568 3.708890 4.603886 4.234956 12 H 2.696802 2.445579 4.046852 4.761446 4.865504 13 H 3.436524 3.695552 4.601786 5.551800 4.930260 14 C 3.755351 4.624667 4.219913 5.308878 3.708546 15 H 4.215024 4.919331 4.924723 6.007348 4.616569 16 H 4.622152 5.563461 4.859592 5.923591 4.062664 17 S 3.744064 4.074681 4.656366 5.539403 4.875461 18 O 4.164155 4.798806 4.834611 5.841043 4.621923 19 O 3.657416 3.819572 4.432464 5.111719 4.852711 6 7 8 9 10 6 H 0.000000 7 C 2.141086 0.000000 8 H 2.494959 1.090140 0.000000 9 C 3.449844 1.451366 2.180437 0.000000 10 C 3.938124 2.489325 3.463150 1.444725 0.000000 11 C 5.320675 3.768074 4.636852 2.469037 1.392566 12 H 5.926003 4.632457 5.578285 3.451971 2.152735 13 H 6.011311 4.223846 4.931586 2.793034 2.168367 14 C 4.605834 2.469988 2.679488 1.388640 2.453974 15 H 5.569177 3.453821 3.717301 2.180906 2.782125 16 H 4.784354 2.717980 2.480076 2.161602 3.438436 17 S 5.849260 4.243900 4.865130 3.145087 2.789221 18 O 5.534715 3.649316 3.984899 2.602812 2.962966 19 O 5.724333 4.574614 5.289399 3.801245 3.240637 11 12 13 14 15 11 C 0.000000 12 H 1.083482 0.000000 13 H 1.084654 1.796951 0.000000 14 C 2.855493 3.937860 2.684270 0.000000 15 H 2.678481 3.711974 2.105487 1.086528 0.000000 16 H 3.919561 4.997474 3.714989 1.084599 1.819779 17 S 2.250768 2.744158 2.539338 3.040450 3.059140 18 O 2.808174 3.671890 2.770267 1.977892 2.143673 19 O 2.977824 3.132434 3.631023 4.089787 4.332911 16 17 18 19 16 H 0.000000 17 S 3.734695 0.000000 18 O 2.402383 1.477039 0.000000 19 O 4.731893 1.430986 2.632902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823425 0.8201045 0.6945578 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0664193151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000158 -0.000094 -0.000060 Rot= 1.000000 0.000016 -0.000008 -0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746185691116E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.55D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000577343 0.000758824 0.000705034 2 1 -0.000014046 0.000045025 0.000019334 3 6 0.000528015 0.000841205 -0.000223981 4 1 -0.000019418 0.000008007 0.000017515 5 6 0.000096018 -0.000663814 0.000510901 6 1 -0.000014007 0.000062207 0.000040366 7 6 -0.001369659 0.000057753 0.000914998 8 1 -0.000087078 -0.000015598 0.000053345 9 6 0.000246549 -0.002677606 -0.001197639 10 6 0.001078600 0.000370753 -0.002072280 11 6 -0.006366177 0.000264635 -0.006495642 12 1 -0.000196627 -0.000001813 -0.000363664 13 1 0.000292734 -0.000189329 0.000242778 14 6 -0.010211673 -0.004569934 -0.005962147 15 1 0.000487170 0.000189061 0.000278442 16 1 -0.000758977 -0.000467770 -0.000660891 17 16 0.004947515 -0.000776075 0.008341326 18 8 0.010781763 0.005801154 0.005431692 19 8 0.001156641 0.000963315 0.000420514 ------------------------------------------------------------------- Cartesian Forces: Max 0.010781763 RMS 0.003083881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004738 at pt 68 Maximum DWI gradient std dev = 0.017429775 at pt 11 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 0.79699 # 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 1.466215 -1.387554 0.565586 2 1 0 1.255626 -2.380272 0.961263 3 6 0 2.560063 -1.156057 -0.211704 4 1 0 3.260454 -1.955796 -0.453840 5 6 0 2.820168 0.155396 -0.742971 6 1 0 3.702461 0.294990 -1.363382 7 6 0 1.967457 1.182421 -0.473065 8 1 0 2.142724 2.179926 -0.876116 9 6 0 0.801884 0.989859 0.363473 10 6 0 0.535350 -0.323776 0.886188 11 6 0 -0.683599 -0.610582 1.513583 12 1 0 -0.891829 -1.619485 1.850355 13 1 0 -1.187184 0.129083 2.127075 14 6 0 -0.160396 1.995097 0.497905 15 1 0 -0.822542 2.061168 1.357690 16 1 0 -0.095942 2.910468 -0.081416 17 16 0 -2.008200 -0.270127 -0.244086 18 8 0 -1.663379 1.169595 -0.397823 19 8 0 -1.769012 -1.365526 -1.135990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089219 0.000000 3 C 1.361717 2.139184 0.000000 4 H 2.140426 2.490388 1.090303 0.000000 5 C 2.434380 3.432466 1.438684 2.175910 0.000000 6 H 3.398922 4.306739 2.176459 2.467524 1.087583 7 C 2.816879 3.905993 2.426514 3.394204 1.361890 8 H 3.906799 4.995829 3.427010 4.304862 2.139013 9 C 2.476747 3.452683 2.833192 3.922939 2.448268 10 C 1.449454 2.180278 2.448984 3.447515 2.846781 11 C 2.474688 2.682807 3.714229 4.608244 4.237351 12 H 2.695329 2.445577 4.047519 4.760660 4.863586 13 H 3.432048 3.690975 4.600362 5.548813 4.929171 14 C 3.754033 4.622085 4.223057 5.312023 3.715916 15 H 4.214204 4.919586 4.924993 6.007371 4.616718 16 H 4.618651 5.559303 4.858803 5.923228 4.065929 17 S 3.738418 4.069169 4.653487 5.535720 4.872688 18 O 4.154699 4.792626 4.825013 5.832267 4.609763 19 O 3.655481 3.817934 4.431599 5.109724 4.850592 6 7 8 9 10 6 H 0.000000 7 C 2.142531 0.000000 8 H 2.494633 1.090039 0.000000 9 C 3.446479 1.447562 2.179607 0.000000 10 C 3.933704 2.483370 3.458018 1.438718 0.000000 11 C 5.323017 3.766925 4.635265 2.467959 1.400613 12 H 5.924595 4.628658 5.574735 3.447921 2.155301 13 H 6.009945 4.221612 4.930861 2.794212 2.170715 14 C 4.612636 2.476082 2.688206 1.398055 2.451937 15 H 5.567699 3.450791 3.714403 2.185162 2.784626 16 H 4.786651 2.719770 2.485330 2.166278 3.434403 17 S 5.846694 4.238888 4.861315 3.138991 2.783890 18 O 5.521727 3.631637 3.966856 2.586387 2.951821 19 O 5.722416 4.570853 5.285777 3.795489 3.237982 11 12 13 14 15 11 C 0.000000 12 H 1.083818 0.000000 13 H 1.084930 1.794797 0.000000 14 C 2.845154 3.928017 2.681511 0.000000 15 H 2.679898 3.714125 2.111367 1.087214 0.000000 16 H 3.909879 4.988552 3.715420 1.085206 1.822165 17 S 2.227078 2.730152 2.540834 3.015985 3.066986 18 O 2.789707 3.664500 2.772100 1.934616 2.140966 19 O 2.961131 3.122851 3.635928 4.068297 4.342404 16 17 18 19 16 H 0.000000 17 S 3.714751 0.000000 18 O 2.363813 1.488400 0.000000 19 O 4.711201 1.432691 2.642515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895416 0.8228649 0.6961337 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3511833996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000107 -0.000074 -0.000028 Rot= 1.000000 0.000013 -0.000016 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954652243644E-02 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.28D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.70D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.69D-09 Max=9.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000867059 0.001200471 0.001129095 2 1 -0.000024451 0.000068210 0.000020589 3 6 0.000877162 0.001312874 -0.000409550 4 1 -0.000039266 0.000002964 0.000014871 5 6 0.000188923 -0.001135268 0.000785861 6 1 -0.000029055 0.000091071 0.000043675 7 6 -0.002008255 0.000126314 0.001544246 8 1 -0.000126898 -0.000026918 0.000080987 9 6 0.000519142 -0.004030706 -0.001890516 10 6 0.001799100 0.000461219 -0.003166934 11 6 -0.009685365 0.000506818 -0.009875085 12 1 -0.000263127 0.000007696 -0.000513377 13 1 0.000464800 -0.000261930 0.000429410 14 6 -0.016041180 -0.007228384 -0.009334101 15 1 0.000749742 0.000339669 0.000496882 16 1 -0.001090866 -0.000676437 -0.000949462 17 16 0.007094989 -0.001733957 0.012592702 18 8 0.016694982 0.009811728 0.008460276 19 8 0.001786683 0.001164567 0.000540432 ------------------------------------------------------------------- Cartesian Forces: Max 0.016694982 RMS 0.004783004 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 = 0.000003864 at pt 69 Maximum DWI gradient std dev = 0.009331420 at pt 15 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.06269 # 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 1.465213 -1.386097 0.566961 2 1 0 1.255281 -2.379302 0.961494 3 6 0 2.561137 -1.154454 -0.212213 4 1 0 3.259867 -1.955867 -0.453699 5 6 0 2.820405 0.153985 -0.742011 6 1 0 3.701956 0.296287 -1.362836 7 6 0 1.965101 1.182576 -0.471137 8 1 0 2.140968 2.179536 -0.874977 9 6 0 0.802539 0.984959 0.361169 10 6 0 0.537604 -0.323218 0.882332 11 6 0 -0.695274 -0.609979 1.501594 12 1 0 -0.895389 -1.619332 1.843248 13 1 0 -1.180808 0.126132 2.134284 14 6 0 -0.179940 1.986190 0.486309 15 1 0 -0.813235 2.066521 1.367363 16 1 0 -0.111277 2.900912 -0.094891 17 16 0 -2.005066 -0.271010 -0.238379 18 8 0 -1.648104 1.178897 -0.390067 19 8 0 -1.767372 -1.364600 -1.135550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089120 0.000000 3 C 1.364485 2.140817 0.000000 4 H 2.141767 2.490067 1.090322 0.000000 5 C 2.433476 3.430609 1.435241 2.174332 0.000000 6 H 3.399640 4.306681 2.174869 2.468637 1.087569 7 C 2.815247 3.904260 2.425698 3.395077 1.364888 8 H 3.905070 4.994004 3.425097 4.304761 2.140602 9 C 2.470505 3.447262 2.828166 3.918026 2.445262 10 C 1.445555 2.179175 2.446153 3.444014 2.842075 11 C 2.478630 2.688286 3.719919 4.612779 4.239977 12 H 2.693650 2.445491 4.048284 4.759766 4.861619 13 H 3.427064 3.686077 4.598706 5.545446 4.927835 14 C 3.753046 4.619868 4.226710 5.315609 3.723952 15 H 4.213377 4.920247 4.925051 6.007165 4.616340 16 H 4.615389 5.555545 4.858143 5.922976 4.069291 17 S 3.732938 4.063798 4.650953 5.532144 4.870261 18 O 4.145822 4.787185 4.816001 5.823999 4.598030 19 O 3.653576 3.816235 4.430881 5.107607 4.848575 6 7 8 9 10 6 H 0.000000 7 C 2.144132 0.000000 8 H 2.494257 1.089929 0.000000 9 C 3.442830 1.443376 2.178638 0.000000 10 C 3.929082 2.477305 3.452925 1.432875 0.000000 11 C 5.325590 3.765968 4.633978 2.467355 1.409151 12 H 5.923188 4.624875 5.571321 3.444104 2.157948 13 H 6.008343 4.219127 4.930144 2.795565 2.173071 14 C 4.619981 2.482679 2.697609 1.408328 2.450525 15 H 5.565489 3.446823 3.710549 2.189276 2.787629 16 H 4.788789 2.721320 2.490286 2.171157 3.430893 17 S 5.844342 4.234302 4.857986 3.133618 2.779189 18 O 5.508940 3.614116 3.948858 2.570528 2.941542 19 O 5.720468 4.567374 5.282416 3.790124 3.235621 11 12 13 14 15 11 C 0.000000 12 H 1.084236 0.000000 13 H 1.085310 1.792432 0.000000 14 C 2.834866 3.918283 2.679062 0.000000 15 H 2.682459 3.717355 2.118581 1.088013 0.000000 16 H 3.900791 4.980343 3.716519 1.085920 1.824045 17 S 2.204078 2.717080 2.542961 2.991858 3.076187 18 O 2.772425 3.658464 2.774712 1.890836 2.138561 19 O 2.945060 3.114238 3.641174 4.046994 4.352878 16 17 18 19 16 H 0.000000 17 S 3.697041 0.000000 18 O 2.326865 1.500887 0.000000 19 O 4.692570 1.434347 2.653177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962731 0.8254846 0.6975728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6181913703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 -0.000020 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125958312631E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001197853 0.001667283 0.001633871 2 1 -0.000032479 0.000088226 0.000017935 3 6 0.001316395 0.001846110 -0.000635663 4 1 -0.000063888 -0.000006117 0.000007890 5 6 0.000314626 -0.001714849 0.001101943 6 1 -0.000049869 0.000121320 0.000039711 7 6 -0.002683200 0.000264795 0.002291000 8 1 -0.000166917 -0.000038798 0.000106448 9 6 0.000877333 -0.005395837 -0.002761276 10 6 0.002620687 0.000382433 -0.004348723 11 6 -0.013215491 0.000760099 -0.013404719 12 1 -0.000328635 0.000015066 -0.000664623 13 1 0.000656218 -0.000349856 0.000621096 14 6 -0.022592442 -0.010188994 -0.013073605 15 1 0.001068284 0.000534577 0.000704593 16 1 -0.001397758 -0.000872204 -0.001208827 17 16 0.009180099 -0.003113254 0.017156441 18 8 0.023199827 0.014691289 0.011760307 19 8 0.002495061 0.001308710 0.000656201 ------------------------------------------------------------------- Cartesian Forces: Max 0.023199827 RMS 0.006661507 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 = 0.000001575 at pt 71 Maximum DWI gradient std dev = 0.005950349 at pt 12 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.32840 # 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 1.464181 -1.384654 0.568409 2 1 0 1.254984 -2.378435 0.961633 3 6 0 2.562314 -1.152827 -0.212781 4 1 0 3.259199 -1.956014 -0.453673 5 6 0 2.820695 0.152444 -0.741036 6 1 0 3.701370 0.297533 -1.362486 7 6 0 1.962797 1.182840 -0.469086 8 1 0 2.139310 2.179156 -0.873921 9 6 0 0.803351 0.980244 0.358704 10 6 0 0.539959 -0.322934 0.878513 11 6 0 -0.706736 -0.609353 1.489965 12 1 0 -0.898686 -1.619181 1.836529 13 1 0 -1.174251 0.122985 2.141241 14 6 0 -0.199749 1.977229 0.474706 15 1 0 -0.803085 2.072480 1.376240 16 1 0 -0.125340 2.892114 -0.107108 17 16 0 -2.002141 -0.272117 -0.232782 18 8 0 -1.632869 1.188828 -0.382348 19 8 0 -1.765724 -1.363819 -1.135145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089032 0.000000 3 C 1.367442 2.142540 0.000000 4 H 2.143174 2.489660 1.090315 0.000000 5 C 2.432580 3.428685 1.431623 2.172661 0.000000 6 H 3.400458 4.306638 2.173203 2.469803 1.087584 7 C 2.813723 3.902645 2.424964 3.396071 1.368087 8 H 3.903441 4.992287 3.423178 4.304694 2.142313 9 C 2.464430 3.442125 2.823214 3.913152 2.442203 10 C 1.441389 2.177902 2.443270 3.440340 2.837372 11 C 2.482587 2.693907 3.725775 4.617344 4.242696 12 H 2.691890 2.445446 4.049158 4.758833 4.859659 13 H 3.421711 3.681001 4.596851 5.541778 4.926255 14 C 3.752293 4.617918 4.230707 5.319456 3.732419 15 H 4.212465 4.921199 4.924785 6.006621 4.615320 16 H 4.612336 5.552134 4.857592 5.922800 4.072687 17 S 3.727605 4.058580 4.648688 5.528653 4.868092 18 O 4.137447 4.782400 4.807459 5.816137 4.586609 19 O 3.651687 3.814525 4.430258 5.105385 4.846608 6 7 8 9 10 6 H 0.000000 7 C 2.145825 0.000000 8 H 2.493838 1.089813 0.000000 9 C 3.439055 1.438957 2.177508 0.000000 10 C 3.924484 2.471406 3.448101 1.427533 0.000000 11 C 5.328256 3.765136 4.632895 2.467171 1.417800 12 H 5.921824 4.621177 5.568063 3.440626 2.160498 13 H 6.006518 4.216418 4.929375 2.797006 2.175280 14 C 4.627676 2.489660 2.707539 1.419030 2.449690 15 H 5.562479 3.441917 3.705711 2.192942 2.790969 16 H 4.790776 2.722676 2.494986 2.175935 3.427915 17 S 5.842154 4.230069 4.855041 3.128746 2.774857 18 O 5.496288 3.596718 3.930869 2.554963 2.931958 19 O 5.718469 4.564097 5.279224 3.785019 3.233332 11 12 13 14 15 11 C 0.000000 12 H 1.084760 0.000000 13 H 1.085841 1.789952 0.000000 14 C 2.824570 3.908612 2.676792 0.000000 15 H 2.685972 3.721474 2.126858 1.088968 0.000000 16 H 3.892163 4.972683 3.717979 1.086765 1.825228 17 S 2.181665 2.704486 2.545093 2.967948 3.086070 18 O 2.756218 3.653403 2.777563 1.846605 2.135888 19 O 2.929485 3.106093 3.646250 4.025730 4.363701 16 17 18 19 16 H 0.000000 17 S 3.681105 0.000000 18 O 2.291197 1.514296 0.000000 19 O 4.675541 1.435954 2.664650 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026346 0.8280039 0.6989031 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8741483949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 -0.000023 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166416362582E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=9.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001497531 0.002067759 0.002143968 2 1 -0.000033078 0.000100404 0.000013849 3 6 0.001780325 0.002342987 -0.000837515 4 1 -0.000088514 -0.000017688 -0.000000871 5 6 0.000448863 -0.002273816 0.001429878 6 1 -0.000073625 0.000151176 0.000031253 7 6 -0.003285791 0.000459309 0.003037887 8 1 -0.000201964 -0.000047522 0.000127321 9 6 0.001124270 -0.006454938 -0.003760033 10 6 0.003277242 0.000036539 -0.005422971 11 6 -0.016421201 0.000966659 -0.016690737 12 1 -0.000403758 0.000015745 -0.000822199 13 1 0.000822199 -0.000443309 0.000758509 14 6 -0.028960126 -0.013177015 -0.016743499 15 1 0.001389006 0.000733660 0.000834825 16 1 -0.001647845 -0.001034152 -0.001413256 17 16 0.011040706 -0.004644090 0.021602497 18 8 0.029508826 0.019756005 0.014925646 19 8 0.003221995 0.001462288 0.000785445 ------------------------------------------------------------------- Cartesian Forces: Max 0.029508826 RMS 0.008486977 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003296 at pt 27 Maximum DWI gradient std dev = 0.004626746 at pt 12 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.59413 # 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 1.463162 -1.383259 0.569902 2 1 0 1.254777 -2.377682 0.961721 3 6 0 2.563566 -1.151211 -0.213356 4 1 0 3.258485 -1.956217 -0.453716 5 6 0 2.821016 0.150859 -0.740036 6 1 0 3.700718 0.298765 -1.362271 7 6 0 1.960567 1.183197 -0.466962 8 1 0 2.137728 2.178805 -0.872925 9 6 0 0.804118 0.975857 0.356037 10 6 0 0.542209 -0.323004 0.874778 11 6 0 -0.717918 -0.608739 1.478567 12 1 0 -0.901999 -1.619094 1.829835 13 1 0 -1.167818 0.119670 2.147583 14 6 0 -0.219693 1.968106 0.463049 15 1 0 -0.792414 2.078773 1.383971 16 1 0 -0.138406 2.883881 -0.118333 17 16 0 -1.999349 -0.273378 -0.227211 18 8 0 -1.617632 1.199245 -0.374654 19 8 0 -1.764041 -1.363091 -1.134745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088955 0.000000 3 C 1.370485 2.144287 0.000000 4 H 2.144588 2.489164 1.090284 0.000000 5 C 2.431712 3.426748 1.427956 2.170974 0.000000 6 H 3.401346 4.306615 2.171532 2.471029 1.087625 7 C 2.812329 3.901171 2.424332 3.397159 1.371372 8 H 3.901934 4.990702 3.421313 4.304677 2.144087 9 C 2.458760 3.437465 2.818561 3.908539 2.439237 10 C 1.437095 2.176468 2.440461 3.436631 2.832866 11 C 2.486497 2.699595 3.731625 4.621818 4.245379 12 H 2.690174 2.445559 4.050147 4.757929 4.857758 13 H 3.416128 3.675867 4.594824 5.537890 4.924440 14 C 3.751675 4.616125 4.234879 5.323391 3.741084 15 H 4.211412 4.922324 4.924109 6.005665 4.613581 16 H 4.609465 5.549010 4.857124 5.922660 4.076040 17 S 3.722393 4.053516 4.646610 5.525221 4.866095 18 O 4.129505 4.778184 4.799280 5.808590 4.575392 19 O 3.649805 3.812850 4.429677 5.103074 4.844645 6 7 8 9 10 6 H 0.000000 7 C 2.147539 0.000000 8 H 2.493382 1.089692 0.000000 9 C 3.435307 1.434467 2.176224 0.000000 10 C 3.920097 2.465897 3.443718 1.422929 0.000000 11 C 5.330879 3.764360 4.631915 2.467308 1.426229 12 H 5.920535 4.617619 5.564971 3.437541 2.162804 13 H 6.004481 4.213518 4.928503 2.798432 2.177197 14 C 4.635528 2.496906 2.717840 1.429755 2.449327 15 H 5.558642 3.436119 3.699907 2.195901 2.794464 16 H 4.792607 2.723886 2.499465 2.180352 3.425437 17 S 5.840075 4.226113 4.852376 3.124130 2.770625 18 O 5.483713 3.579426 3.912869 2.539426 2.922882 19 O 5.716391 4.560945 5.276114 3.780019 3.230906 11 12 13 14 15 11 C 0.000000 12 H 1.085400 0.000000 13 H 1.086541 1.787435 0.000000 14 C 2.814185 3.898930 2.674568 0.000000 15 H 2.690208 3.726262 2.135912 1.090116 0.000000 16 H 3.883853 4.965402 3.719533 1.087775 1.825607 17 S 2.159678 2.691945 2.546680 2.944127 3.095999 18 O 2.740935 3.648965 2.780198 1.801979 2.132444 19 O 2.914245 3.097966 3.650718 4.004351 4.374290 16 17 18 19 16 H 0.000000 17 S 3.666503 0.000000 18 O 2.256503 1.528420 0.000000 19 O 4.659673 1.437519 2.676703 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087440 0.8304643 0.7001541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1259540561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 -0.000023 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.215860135337E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.53D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001692066 0.002322897 0.002578823 2 1 -0.000023002 0.000102373 0.000011691 3 6 0.002193092 0.002711649 -0.000950733 4 1 -0.000108001 -0.000029383 -0.000008243 5 6 0.000564344 -0.002678492 0.001739451 6 1 -0.000096617 0.000178993 0.000022649 7 6 -0.003719561 0.000675519 0.003665680 8 1 -0.000227787 -0.000050113 0.000143419 9 6 0.001071908 -0.006999199 -0.004794784 10 6 0.003541323 -0.000571043 -0.006242481 11 6 -0.018862457 0.001081540 -0.019425857 12 1 -0.000494373 0.000007181 -0.000986002 13 1 0.000925071 -0.000530305 0.000801816 14 6 -0.034224941 -0.015891128 -0.019904023 15 1 0.001653632 0.000894603 0.000844677 16 1 -0.001816443 -0.001148945 -0.001547608 17 16 0.012585678 -0.006020355 0.025559154 18 8 0.034821044 0.024250212 0.017549037 19 8 0.003909155 0.001693997 0.000943338 ------------------------------------------------------------------- Cartesian Forces: Max 0.034821044 RMS 0.010031056 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 = 0.000005439 at pt 28 Maximum DWI gradient std dev = 0.003865777 at pt 25 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.85986 # 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 1.462194 -1.381942 0.571422 2 1 0 1.254697 -2.377045 0.961800 3 6 0 2.564869 -1.149638 -0.213893 4 1 0 3.257755 -1.956460 -0.453790 5 6 0 2.821352 0.149304 -0.738998 6 1 0 3.700015 0.300017 -1.362133 7 6 0 1.958425 1.183630 -0.464802 8 1 0 2.136205 2.178505 -0.871959 9 6 0 0.804666 0.971865 0.353135 10 6 0 0.544198 -0.323462 0.871135 11 6 0 -0.728807 -0.608167 1.467264 12 1 0 -0.905550 -1.619114 1.822883 13 1 0 -1.161739 0.116202 2.153051 14 6 0 -0.239642 1.958750 0.451304 15 1 0 -0.781511 2.085164 1.390309 16 1 0 -0.150656 2.876070 -0.128787 17 16 0 -1.996618 -0.274735 -0.221580 18 8 0 -1.602383 1.210023 -0.366987 19 8 0 -1.762297 -1.362330 -1.134321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088890 0.000000 3 C 1.373526 2.146004 0.000000 4 H 2.145965 2.488580 1.090231 0.000000 5 C 2.430890 3.424845 1.424349 2.169339 0.000000 6 H 3.402273 4.306612 2.169911 2.472320 1.087686 7 C 2.811079 3.899851 2.423813 3.398315 1.374648 8 H 3.900567 4.989265 3.419552 4.304727 2.145871 9 C 2.453651 3.433396 2.814358 3.904339 2.436470 10 C 1.432803 2.174910 2.437819 3.433001 2.828687 11 C 2.490331 2.705312 3.737349 4.626123 4.247939 12 H 2.688609 2.445933 4.051255 4.757116 4.855959 13 H 3.410427 3.670766 4.592644 5.533848 4.922404 14 C 3.751119 4.614409 4.239085 5.327274 3.749747 15 H 4.210180 4.923523 4.922973 6.004256 4.611087 16 H 4.606760 5.546135 4.856710 5.922519 4.079270 17 S 3.717276 4.048598 4.644639 5.521825 4.864192 18 O 4.121957 4.774479 4.791391 5.801301 4.564313 19 O 3.647916 3.811250 4.429085 5.100690 4.842640 6 7 8 9 10 6 H 0.000000 7 C 2.149212 0.000000 8 H 2.492888 1.089568 0.000000 9 C 3.431702 1.430044 2.174818 0.000000 10 C 3.916043 2.460913 3.439870 1.419169 0.000000 11 C 5.333362 3.763593 4.630961 2.467655 1.434213 12 H 5.919343 4.614242 5.562046 3.434846 2.164788 13 H 6.002246 4.210461 4.927496 2.799751 2.178723 14 C 4.643366 2.504308 2.728364 1.440193 2.449317 15 H 5.553986 3.429497 3.693188 2.197981 2.797950 16 H 4.794253 2.724973 2.503724 2.184235 3.423400 17 S 5.838050 4.222363 4.849908 3.119535 2.766252 18 O 5.471184 3.562249 3.894868 2.523723 2.914162 19 O 5.714207 4.557844 5.273014 3.774956 3.228161 11 12 13 14 15 11 C 0.000000 12 H 1.086148 0.000000 13 H 1.087403 1.784927 0.000000 14 C 2.803661 3.889186 2.672300 0.000000 15 H 2.694945 3.731512 2.145497 1.091481 0.000000 16 H 3.875763 4.958383 3.721013 1.088990 1.825147 17 S 2.137923 2.679107 2.547298 2.920306 3.105445 18 O 2.726432 3.644877 2.782302 1.757058 2.127861 19 O 2.899156 3.089500 3.654250 3.982745 4.384166 16 17 18 19 16 H 0.000000 17 S 3.652910 0.000000 18 O 2.222602 1.543072 0.000000 19 O 4.644623 1.439051 2.689122 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7147156 0.8329023 0.7013514 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3795425382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 -0.000021 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.272249576589E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.05D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001742372 0.002394589 0.002886232 2 1 -0.000001715 0.000094429 0.000014329 3 6 0.002501785 0.002905253 -0.000939300 4 1 -0.000118548 -0.000038666 -0.000011612 5 6 0.000643059 -0.002849948 0.002011085 6 1 -0.000115444 0.000203606 0.000018002 7 6 -0.003941661 0.000878065 0.004098822 8 1 -0.000242231 -0.000045518 0.000156276 9 6 0.000644426 -0.007020192 -0.005768544 10 6 0.003332880 -0.001337654 -0.006767295 11 6 -0.020344767 0.001078709 -0.021452884 12 1 -0.000598052 -0.000011444 -0.001148813 13 1 0.000948506 -0.000601594 0.000744560 14 6 -0.037730287 -0.018038173 -0.022221417 15 1 0.001821516 0.000990034 0.000731776 16 1 -0.001888347 -0.001208965 -0.001608836 17 16 0.013785481 -0.007032244 0.028802197 18 8 0.038528275 0.027593223 0.019318302 19 8 0.004517498 0.002046488 0.001137119 ------------------------------------------------------------------- Cartesian Forces: Max 0.038528275 RMS 0.011135643 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 = 0.000006599 at pt 28 Maximum DWI gradient std dev = 0.003246740 at pt 24 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.12559 # 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 1.461305 -1.380728 0.572954 2 1 0 1.254782 -2.376528 0.961911 3 6 0 2.566206 -1.148123 -0.214352 4 1 0 3.257042 -1.956724 -0.453862 5 6 0 2.821694 0.147835 -0.737906 6 1 0 3.699272 0.301319 -1.362018 7 6 0 1.956373 1.184128 -0.462628 8 1 0 2.134735 2.178273 -0.870985 9 6 0 0.804865 0.968269 0.349967 10 6 0 0.545821 -0.324306 0.867555 11 6 0 -0.739435 -0.607666 1.455911 12 1 0 -0.909505 -1.619279 1.815450 13 1 0 -1.156172 0.112579 2.157485 14 6 0 -0.259463 1.949143 0.439462 15 1 0 -0.770610 2.091471 1.395116 16 1 0 -0.162169 2.868601 -0.138640 17 16 0 -1.993882 -0.276148 -0.215799 18 8 0 -1.587148 1.221053 -0.359375 19 8 0 -1.760461 -1.361462 -1.133844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088833 0.000000 3 C 1.376504 2.147652 0.000000 4 H 2.147276 2.487910 1.090163 0.000000 5 C 2.430127 3.423011 1.420877 2.167805 0.000000 6 H 3.403218 4.306628 2.168376 2.473676 1.087757 7 C 2.809984 3.898694 2.423413 3.399525 1.377847 8 H 3.899353 4.987989 3.417930 4.304854 2.147627 9 C 2.449168 3.429951 2.810675 3.900628 2.433964 10 C 1.428611 2.173280 2.435396 3.429527 2.824894 11 C 2.494092 2.711053 3.742878 4.630229 4.250324 12 H 2.687274 2.446649 4.052487 4.756444 4.854294 13 H 3.404686 3.665753 4.590324 5.529702 4.920158 14 C 3.750587 4.612735 4.243222 5.331007 3.758249 15 H 4.208748 4.924723 4.921351 6.002382 4.607836 16 H 4.604219 5.543495 4.856319 5.922342 4.082294 17 S 3.712216 4.043812 4.642709 5.518443 4.862318 18 O 4.114799 4.771263 4.783762 5.794254 4.553348 19 O 3.645999 3.809756 4.428434 5.098240 4.840547 6 7 8 9 10 6 H 0.000000 7 C 2.150802 0.000000 8 H 2.492357 1.089446 0.000000 9 C 3.428310 1.425790 2.173336 0.000000 10 C 3.912372 2.456505 3.436578 1.416245 0.000000 11 C 5.335644 3.762805 4.629984 2.468105 1.441644 12 H 5.918262 4.611073 5.559292 3.432508 2.166433 13 H 5.999821 4.207273 4.926336 2.800891 2.179808 14 C 4.651046 2.511761 2.738969 1.450144 2.449554 15 H 5.548538 3.422122 3.685617 2.199100 2.801301 16 H 4.795656 2.725920 2.507718 2.187500 3.421744 17 S 5.836034 4.218750 4.847570 3.114747 2.761533 18 O 5.458703 3.545217 3.876910 2.507746 2.905692 19 O 5.711881 4.554713 5.269855 3.769647 3.224938 11 12 13 14 15 11 C 0.000000 12 H 1.086993 0.000000 13 H 1.088406 1.782460 0.000000 14 C 2.792994 3.879373 2.669955 0.000000 15 H 2.700002 3.737063 2.155431 1.093070 0.000000 16 H 3.867849 4.951570 3.722350 1.090445 1.823880 17 S 2.116165 2.665679 2.546634 2.896463 3.114011 18 O 2.712580 3.640954 2.783710 1.712018 2.121933 19 O 2.884013 3.080411 3.656612 3.960857 4.392970 16 17 18 19 16 H 0.000000 17 S 3.640134 0.000000 18 O 2.189453 1.558094 0.000000 19 O 4.630162 1.440555 2.701707 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206532 0.8353489 0.7025146 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6395908506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 -0.000017 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332916171380E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.65D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001650084 0.002285856 0.003049068 2 1 0.000029084 0.000078805 0.000023498 3 6 0.002685536 0.002924305 -0.000798624 4 1 -0.000118094 -0.000043397 -0.000009327 5 6 0.000679600 -0.002774422 0.002237734 6 1 -0.000127772 0.000224193 0.000020292 7 6 -0.003961962 0.001041449 0.004313208 8 1 -0.000245064 -0.000034353 0.000168088 9 6 -0.000110614 -0.006653747 -0.006607287 10 6 0.002706290 -0.002128658 -0.007042673 11 6 -0.020887407 0.000948233 -0.022736568 12 1 -0.000705817 -0.000039426 -0.001299405 13 1 0.000896173 -0.000652961 0.000605774 14 6 -0.039120973 -0.019349692 -0.023482379 15 1 0.001877201 0.001012129 0.000526312 16 1 -0.001856996 -0.001210010 -0.001601961 17 16 0.014631343 -0.007601205 0.031240900 18 8 0.040248757 0.029443754 0.020028809 19 8 0.005030800 0.002529148 0.001364543 ------------------------------------------------------------------- Cartesian Forces: Max 0.040248757 RMS 0.011718741 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 = 0.000007099 at pt 19 Maximum DWI gradient std dev = 0.002860395 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.39132 # 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 1.460513 -1.379634 0.574499 2 1 0 1.255068 -2.376131 0.962097 3 6 0 2.567576 -1.146671 -0.214699 4 1 0 3.256380 -1.956990 -0.453899 5 6 0 2.822037 0.146495 -0.736735 6 1 0 3.698499 0.302704 -1.361869 7 6 0 1.954401 1.184683 -0.460449 8 1 0 2.133308 2.178127 -0.869957 9 6 0 0.804617 0.965011 0.346489 10 6 0 0.547003 -0.325521 0.863968 11 6 0 -0.749888 -0.607270 1.444341 12 1 0 -0.914006 -1.619635 1.807335 13 1 0 -1.151220 0.108768 2.160795 14 6 0 -0.278999 1.939331 0.427533 15 1 0 -0.759874 2.097573 1.398340 16 1 0 -0.172940 2.861448 -0.148035 17 16 0 -1.991081 -0.277597 -0.209760 18 8 0 -1.571996 1.232237 -0.351875 19 8 0 -1.758489 -1.360407 -1.133287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088782 0.000000 3 C 1.379382 2.149209 0.000000 4 H 2.148506 2.487162 1.090084 0.000000 5 C 2.429434 3.421266 1.417586 2.166402 0.000000 6 H 3.404168 4.306661 2.166950 2.475095 1.087832 7 C 2.809051 3.897705 2.423136 3.400779 1.380928 8 H 3.898303 4.986882 3.416465 4.305065 2.149331 9 C 2.445312 3.427114 2.807518 3.897416 2.431733 10 C 1.424587 2.171632 2.433213 3.426250 2.821494 11 C 2.497808 2.716850 3.748191 4.634138 4.252516 12 H 2.686229 2.447773 4.053854 4.755955 4.852785 13 H 3.398945 3.660849 4.587869 5.525479 4.917710 14 C 3.750071 4.611110 4.247218 5.334524 3.766458 15 H 4.207113 4.925883 4.919242 6.000047 4.603839 16 H 4.601847 5.541104 4.855913 5.922088 4.085024 17 S 3.707162 4.039130 4.640761 5.515053 4.860417 18 O 4.108060 4.768557 4.776409 5.787469 4.542519 19 O 3.644020 3.808393 4.427677 5.095723 4.838308 6 7 8 9 10 6 H 0.000000 7 C 2.152283 0.000000 8 H 2.491788 1.089327 0.000000 9 C 3.425155 1.421763 2.171822 0.000000 10 C 3.909085 2.452665 3.433819 1.414080 0.000000 11 C 5.337697 3.761981 4.628955 2.468568 1.448496 12 H 5.917300 4.608124 5.556708 3.430470 2.167768 13 H 5.997211 4.203974 4.925021 2.801813 2.180442 14 C 4.658433 2.519143 2.749496 1.459483 2.449961 15 H 5.542327 3.414052 3.677249 2.199254 2.804437 16 H 4.796728 2.726669 2.511350 2.190124 3.420414 17 S 5.833988 4.215203 4.845309 3.109568 2.756276 18 O 5.446305 3.528389 3.859067 2.491468 2.897420 19 O 5.709370 4.551456 5.266560 3.763883 3.221072 11 12 13 14 15 11 C 0.000000 12 H 1.087926 0.000000 13 H 1.089534 1.780050 0.000000 14 C 2.782231 3.869539 2.667570 0.000000 15 H 2.705252 3.742816 2.165603 1.094873 0.000000 16 H 3.860120 4.944972 3.723570 1.092165 1.821886 17 S 2.094109 2.651382 2.544441 2.872654 3.121425 18 O 2.699266 3.637075 2.784376 1.667123 2.114616 19 O 2.868564 3.070441 3.657626 3.938696 4.400454 16 17 18 19 16 H 0.000000 17 S 3.628092 0.000000 18 O 2.157136 1.573350 0.000000 19 O 4.616140 1.442039 2.714257 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266543 0.8378322 0.7036580 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9097408778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 -0.000013 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.394912535797E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001441912 0.002024548 0.003072570 2 1 0.000066460 0.000058330 0.000040062 3 6 0.002746334 0.002797511 -0.000543056 4 1 -0.000105870 -0.000041985 -0.000000389 5 6 0.000676767 -0.002480800 0.002420481 6 1 -0.000132040 0.000240230 0.000031307 7 6 -0.003816498 0.001149453 0.004317587 8 1 -0.000237125 -0.000018064 0.000180929 9 6 -0.001069614 -0.006079015 -0.007264477 10 6 0.001780230 -0.002832448 -0.007147183 11 6 -0.020612513 0.000691347 -0.023300623 12 1 -0.000805807 -0.000075978 -0.001425909 13 1 0.000783401 -0.000684766 0.000414954 14 6 -0.038244399 -0.019588116 -0.023555883 15 1 0.001825786 0.000967869 0.000273659 16 1 -0.001722510 -0.001149972 -0.001535158 17 16 0.015099775 -0.007745365 0.032855857 18 8 0.039759977 0.029640593 0.019549883 19 8 0.005449558 0.003126627 0.001615390 ------------------------------------------------------------------- Cartesian Forces: Max 0.039759977 RMS 0.011748260 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= -0.0024024179 Current lowest Hessian eigenvalue = 0.0002601875 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007313 at pt 19 Maximum DWI gradient std dev = 0.002621630 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.65705 # 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 1.459830 -1.378677 0.576065 2 1 0 1.255601 -2.375856 0.962415 3 6 0 2.568985 -1.145277 -0.214899 4 1 0 3.255809 -1.957229 -0.453857 5 6 0 2.822378 0.145317 -0.735448 6 1 0 3.697709 0.304211 -1.361621 7 6 0 1.952488 1.185292 -0.458258 8 1 0 2.131918 2.178086 -0.868812 9 6 0 0.803839 0.961993 0.342627 10 6 0 0.547681 -0.327104 0.860260 11 6 0 -0.760303 -0.607024 1.432335 12 1 0 -0.919194 -1.620247 1.798310 13 1 0 -1.146955 0.104694 2.162922 14 6 0 -0.298044 1.929429 0.415554 15 1 0 -0.749390 2.103406 1.399999 16 1 0 -0.182883 2.854631 -0.157098 17 16 0 -1.988150 -0.279078 -0.203321 18 8 0 -1.557051 1.243485 -0.344589 19 8 0 -1.756317 -1.359074 -1.132616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088733 0.000000 3 C 1.382145 2.150667 0.000000 4 H 2.149652 2.486344 1.089998 0.000000 5 C 2.428819 3.419625 1.414500 2.165146 0.000000 6 H 3.405119 4.306714 2.165641 2.476575 1.087908 7 C 2.808287 3.896888 2.422982 3.402074 1.383868 8 H 3.897427 4.985951 3.415168 4.305363 2.150970 9 C 2.442039 3.424830 2.804846 3.894664 2.429754 10 C 1.420771 2.170016 2.431264 3.423182 2.818459 11 C 2.501527 2.722767 3.753299 4.637880 4.254515 12 H 2.685516 2.449367 4.055367 4.755677 4.851443 13 H 3.393204 3.656039 4.585266 5.521177 4.915058 14 C 3.749594 4.609593 4.251017 5.337777 3.774240 15 H 4.205285 4.926992 4.916650 5.997263 4.599105 16 H 4.599666 5.539001 4.855448 5.921711 4.087353 17 S 3.702044 4.034519 4.638741 5.511631 4.858441 18 O 4.101818 4.766435 4.769400 5.781015 4.531902 19 O 3.641919 3.807184 4.426754 5.093124 4.835843 6 7 8 9 10 6 H 0.000000 7 C 2.153640 0.000000 8 H 2.491178 1.089215 0.000000 9 C 3.422224 1.417982 2.170314 0.000000 10 C 3.906147 2.449349 3.431541 1.412562 0.000000 11 C 5.339514 3.761113 4.627857 2.468971 1.454801 12 H 5.916459 4.605399 5.554292 3.428676 2.168843 13 H 5.994411 4.200573 4.923553 2.802504 2.180634 14 C 4.665375 2.526298 2.759735 1.468127 2.450501 15 H 5.535371 3.405318 3.668108 2.198495 2.807328 16 H 4.797343 2.727122 2.514468 2.192128 3.419382 17 S 5.831885 4.211651 4.843088 3.103791 2.750264 18 O 5.434067 3.511861 3.841456 2.474936 2.889344 19 O 5.706606 4.547943 5.263028 3.757405 3.216352 11 12 13 14 15 11 C 0.000000 12 H 1.088947 0.000000 13 H 1.090779 1.777706 0.000000 14 C 2.771484 3.859799 2.665259 0.000000 15 H 2.710645 3.748743 2.175996 1.096865 0.000000 16 H 3.852631 4.938654 3.724792 1.094162 1.819292 17 S 2.071359 2.635892 2.540471 2.849030 3.127522 18 O 2.686383 3.633159 2.784355 1.622787 2.106032 19 O 2.852472 3.059300 3.657117 3.916330 4.406450 16 17 18 19 16 H 0.000000 17 S 3.616802 0.000000 18 O 2.125860 1.588711 0.000000 19 O 4.602459 1.443512 2.726537 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7328199 0.8403815 0.7047914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1929234898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 -0.000007 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.455212714629E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.82D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001153771 0.001646752 0.002969924 2 1 0.000107104 0.000035859 0.000064220 3 6 0.002696939 0.002562645 -0.000193372 4 1 -0.000081676 -0.000033214 0.000016164 5 6 0.000642467 -0.002016185 0.002562550 6 1 -0.000127050 0.000251209 0.000052115 7 6 -0.003542970 0.001191215 0.004131818 8 1 -0.000219438 0.000001777 0.000196405 9 6 -0.002081116 -0.005450278 -0.007710622 10 6 0.000680895 -0.003380821 -0.007155073 11 6 -0.019651973 0.000314532 -0.023173263 12 1 -0.000885454 -0.000120311 -0.001517449 13 1 0.000629519 -0.000700215 0.000202101 14 6 -0.035060378 -0.018556365 -0.022360856 15 1 0.001684371 0.000872391 0.000020994 16 1 -0.001490149 -0.001028762 -0.001416932 17 16 0.015132952 -0.007530756 0.033640194 18 8 0.036936601 0.028131485 0.017798317 19 8 0.005783128 0.003809044 0.001872766 ------------------------------------------------------------------- Cartesian Forces: Max 0.036936601 RMS 0.011220835 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007437 at pt 29 Maximum DWI gradient std dev = 0.002560781 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.92277 # 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 1.459267 -1.377877 0.577670 2 1 0 1.256451 -2.375706 0.962945 3 6 0 2.570457 -1.143920 -0.214896 4 1 0 3.255392 -1.957401 -0.453671 5 6 0 2.822721 0.144339 -0.733984 6 1 0 3.696924 0.305899 -1.361179 7 6 0 1.950600 1.185953 -0.456040 8 1 0 2.130558 2.178181 -0.867455 9 6 0 0.802444 0.959077 0.338258 10 6 0 0.547771 -0.329082 0.856257 11 6 0 -0.770879 -0.606999 1.419588 12 1 0 -0.925243 -1.621225 1.788059 13 1 0 -1.143438 0.100211 2.163797 14 6 0 -0.316277 1.919651 0.403600 15 1 0 -0.739166 2.108968 1.400153 16 1 0 -0.191812 2.848226 -0.165961 17 16 0 -1.985022 -0.280606 -0.196267 18 8 0 -1.542529 1.254690 -0.337696 19 8 0 -1.753838 -1.357331 -1.131782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088685 0.000000 3 C 1.384788 2.152027 0.000000 4 H 2.150716 2.485468 1.089909 0.000000 5 C 2.428289 3.418100 1.411631 2.164045 0.000000 6 H 3.406074 4.306794 2.164456 2.478114 1.087982 7 C 2.807701 3.896252 2.422949 3.403404 1.386653 8 H 3.896738 4.985210 3.414044 4.305753 2.152537 9 C 2.439281 3.423030 2.802578 3.892294 2.427966 10 C 1.417183 2.168475 2.429524 3.420314 2.815740 11 C 2.505321 2.728903 3.758237 4.641502 4.256330 12 H 2.685173 2.451498 4.057040 4.755637 4.850274 13 H 3.387421 3.651257 4.582473 5.516758 4.912179 14 C 3.749207 4.608301 4.254555 5.340718 3.781420 15 H 4.203294 4.928077 4.913580 5.994041 4.593621 16 H 4.597717 5.537270 4.854869 5.921153 4.089140 17 S 3.696770 4.029933 4.636598 5.508161 4.856348 18 O 4.096228 4.765053 4.762884 5.775035 4.521651 19 O 3.639601 3.806154 4.425579 5.090414 4.833028 6 7 8 9 10 6 H 0.000000 7 C 2.154858 0.000000 8 H 2.490522 1.089111 0.000000 9 C 3.419465 1.414441 2.168835 0.000000 10 C 3.903509 2.446504 3.429688 1.411572 0.000000 11 C 5.341096 3.760200 4.626676 2.469254 1.460622 12 H 5.915736 4.602902 5.552041 3.427067 2.169715 13 H 5.991399 4.197077 4.921940 2.802981 2.180399 14 C 4.671661 2.532988 2.769372 1.475977 2.451179 15 H 5.527649 3.395918 3.658163 2.196915 2.810003 16 H 4.797316 2.727129 2.516835 2.193551 3.418654 17 S 5.829709 4.208016 4.840881 3.097176 2.743209 18 O 5.422138 3.495809 3.824271 2.458292 2.881529 19 O 5.703487 4.543984 5.259111 3.749846 3.210452 11 12 13 14 15 11 C 0.000000 12 H 1.090070 0.000000 13 H 1.092151 1.775424 0.000000 14 C 2.760952 3.850373 2.663241 0.000000 15 H 2.716222 3.754921 2.186708 1.098997 0.000000 16 H 3.845499 4.932759 3.726252 1.096423 1.816264 17 S 2.047355 2.618767 2.534401 2.825895 3.132216 18 O 2.673832 3.629155 2.783804 1.579679 2.096498 19 O 2.835260 3.046586 3.654841 3.893917 4.410837 16 17 18 19 16 H 0.000000 17 S 3.606398 0.000000 18 O 2.096016 1.604038 0.000000 19 O 4.589057 1.444982 2.738225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392673 0.8430316 0.7059198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4914812727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.510849968983E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000822219 0.001187138 0.002751912 2 1 0.000147634 0.000013892 0.000095646 3 6 0.002553140 0.002256135 0.000230239 4 1 -0.000045238 -0.000016116 0.000041854 5 6 0.000588620 -0.001432627 0.002664666 6 1 -0.000111279 0.000256290 0.000083488 7 6 -0.003166479 0.001157198 0.003772482 8 1 -0.000192613 0.000023672 0.000215454 9 6 -0.002992176 -0.004869573 -0.007918719 10 6 -0.000480939 -0.003744539 -0.007119826 11 6 -0.018096004 -0.000174840 -0.022347413 12 1 -0.000931559 -0.000172085 -0.001563307 13 1 0.000454366 -0.000703941 -0.000005691 14 6 -0.029635186 -0.016130200 -0.019874066 15 1 0.001475028 0.000744241 -0.000190480 16 1 -0.001170712 -0.000849723 -0.001254794 17 16 0.014626482 -0.007033828 0.033554287 18 8 0.031755875 0.024952156 0.014752060 19 8 0.006043259 0.004536749 0.002112209 ------------------------------------------------------------------- Cartesian Forces: Max 0.033554287 RMS 0.010162932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007435 at pt 29 Maximum DWI gradient std dev = 0.002787408 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 3.18843 # 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 1.458839 -1.377271 0.579340 2 1 0 1.257728 -2.375694 0.963824 3 6 0 2.572033 -1.142571 -0.214600 4 1 0 3.255241 -1.957430 -0.453214 5 6 0 2.823080 0.143615 -0.732247 6 1 0 3.696193 0.307856 -1.360386 7 6 0 1.948704 1.186664 -0.453774 8 1 0 2.129232 2.178460 -0.865729 9 6 0 0.800314 0.956074 0.333177 10 6 0 0.547126 -0.331539 0.851677 11 6 0 -0.781876 -0.607320 1.405673 12 1 0 -0.932390 -1.622767 1.776101 13 1 0 -1.140748 0.095048 2.163312 14 6 0 -0.333139 1.910389 0.391823 15 1 0 -0.729143 2.114325 1.398883 16 1 0 -0.199373 2.842397 -0.174760 17 16 0 -1.981620 -0.282217 -0.188274 18 8 0 -1.528835 1.265692 -0.331518 19 8 0 -1.750872 -1.354970 -1.130718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088634 0.000000 3 C 1.387308 2.153293 0.000000 4 H 2.151701 2.484553 1.089820 0.000000 5 C 2.427861 3.416710 1.408992 2.163103 0.000000 6 H 3.407043 4.306914 2.163401 2.479702 1.088053 7 C 2.807321 3.895821 2.423031 3.404757 1.389255 8 H 3.896264 4.984687 3.413106 4.306234 2.154028 9 C 2.436955 3.421641 2.800600 3.890191 2.426273 10 C 1.413840 2.167049 2.427955 3.417624 2.813282 11 C 2.509273 2.735390 3.763041 4.645059 4.257971 12 H 2.685234 2.454243 4.058874 4.755850 4.849276 13 H 3.381500 3.646371 4.579400 5.512132 4.909028 14 C 3.749007 4.607445 4.257738 5.343275 3.787709 15 H 4.201209 4.929219 4.910037 5.990391 4.587342 16 H 4.596078 5.536063 4.854096 5.920324 4.090163 17 S 3.691224 4.025338 4.634291 5.504657 4.854110 18 O 4.091590 4.764718 4.757154 5.769811 4.512074 19 O 3.636900 3.805345 4.424013 5.087547 4.829656 6 7 8 9 10 6 H 0.000000 7 C 2.155914 0.000000 8 H 2.489821 1.089017 0.000000 9 C 3.416790 1.411121 2.167401 0.000000 10 C 3.901111 2.444087 3.428212 1.410991 0.000000 11 C 5.342446 3.759254 4.625407 2.469368 1.466019 12 H 5.915120 4.600647 5.549967 3.425598 2.170437 13 H 5.988133 4.193505 4.920210 2.803299 2.179744 14 C 4.676950 2.538823 2.777872 1.482859 2.452054 15 H 5.519102 3.385817 3.647313 2.194656 2.812569 16 H 4.796356 2.726451 2.518065 2.194445 3.418289 17 S 5.827486 4.204230 4.838697 3.089407 2.734682 18 O 5.410816 3.480585 3.807885 2.441848 2.874145 19 O 5.699846 4.539275 5.254574 3.740650 3.202825 11 12 13 14 15 11 C 0.000000 12 H 1.091331 0.000000 13 H 1.093676 1.773199 0.000000 14 C 2.751021 3.841682 2.661930 0.000000 15 H 2.722165 3.761577 2.198011 1.101172 0.000000 16 H 3.838962 4.927562 3.728364 1.098886 1.813036 17 S 2.021323 2.599371 2.525738 2.803840 3.135472 18 O 2.661570 3.625052 2.783019 1.539008 2.086618 19 O 2.816241 3.031703 3.650402 3.871777 4.413481 16 17 18 19 16 H 0.000000 17 S 3.597194 0.000000 18 O 2.068344 1.619122 0.000000 19 O 4.575904 1.446459 2.748797 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461407 0.8458233 0.7070399 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8065682327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000028 -0.000053 -0.000197 Rot= 1.000000 -0.000002 0.000009 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559150087695E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000484210 0.000676838 0.002421231 2 1 0.000184315 -0.000005469 0.000133042 3 6 0.002332191 0.001910156 0.000708666 4 1 0.000004168 0.000010032 0.000079348 5 6 0.000534105 -0.000787225 0.002721175 6 1 -0.000082241 0.000253795 0.000126069 7 6 -0.002695528 0.001037669 0.003247476 8 1 -0.000156493 0.000046006 0.000237755 9 6 -0.003656464 -0.004381274 -0.007850548 10 6 -0.001603632 -0.003918926 -0.007068928 11 6 -0.015971235 -0.000771126 -0.020747426 12 1 -0.000928457 -0.000231549 -0.001550346 13 1 0.000278741 -0.000700797 -0.000181836 14 6 -0.022272492 -0.012352261 -0.016209093 15 1 0.001220534 0.000603278 -0.000330122 16 1 -0.000785234 -0.000623488 -0.001056296 17 16 0.013416237 -0.006314268 0.032484474 18 8 0.024427425 0.020291838 0.010538560 19 8 0.006238271 0.005256768 0.002296801 ------------------------------------------------------------------- Cartesian Forces: Max 0.032484474 RMS 0.008662918 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007038 at pt 29 Maximum DWI gradient std dev = 0.003419022 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 3.45397 # 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 1.458570 -1.376939 0.581092 2 1 0 1.259616 -2.375846 0.965282 3 6 0 2.573782 -1.141187 -0.213835 4 1 0 3.255592 -1.957172 -0.452216 5 6 0 2.823492 0.143238 -0.730077 6 1 0 3.695647 0.310205 -1.358945 7 6 0 1.946780 1.187409 -0.451460 8 1 0 2.127984 2.179009 -0.863378 9 6 0 0.797288 0.952729 0.327079 10 6 0 0.545480 -0.334646 0.846064 11 6 0 -0.793544 -0.608236 1.390098 12 1 0 -0.940879 -1.625253 1.761775 13 1 0 -1.138995 0.088720 2.161325 14 6 0 -0.347597 1.902371 0.380536 15 1 0 -0.719243 2.119618 1.396278 16 1 0 -0.204893 2.837471 -0.183607 17 16 0 -1.977910 -0.283963 -0.178882 18 8 0 -1.516768 1.276175 -0.326645 19 8 0 -1.747104 -1.351641 -1.129322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088576 0.000000 3 C 1.389671 2.154468 0.000000 4 H 2.152599 2.483648 1.089735 0.000000 5 C 2.427573 3.415513 1.406629 2.162322 0.000000 6 H 3.408037 4.307105 2.162498 2.481291 1.088122 7 C 2.807204 3.895656 2.423211 3.406079 1.391598 8 H 3.896072 4.984452 3.412380 4.306802 2.155427 9 C 2.434989 3.420593 2.798750 3.888197 2.424532 10 C 1.410787 2.165802 2.426500 3.415088 2.811037 11 C 2.513447 2.742331 3.767695 4.648575 4.259437 12 H 2.685708 2.457635 4.060812 4.756290 4.848440 13 H 3.375298 3.641145 4.575890 5.507147 4.905556 14 C 3.749178 4.607407 4.260396 5.345326 3.792600 15 H 4.199204 4.930602 4.906049 5.986356 4.580221 16 H 4.594902 5.535648 4.853005 5.919097 4.090065 17 S 3.685315 4.020778 4.631841 5.501262 4.851780 18 O 4.088477 4.765988 4.752785 5.765910 4.503794 19 O 3.633525 3.804830 4.421816 5.084497 4.825391 6 7 8 9 10 6 H 0.000000 7 C 2.156746 0.000000 8 H 2.489092 1.088936 0.000000 9 C 3.414088 1.408023 2.166034 0.000000 10 C 3.898904 2.442101 3.427093 1.410704 0.000000 11 C 5.343558 3.758331 4.624090 2.469285 1.470990 12 H 5.914581 4.598701 5.548131 3.424261 2.171050 13 H 5.984574 4.189961 4.918464 2.803598 2.178671 14 C 4.680663 2.543138 2.784304 1.488435 2.453273 15 H 5.509671 3.375030 3.635419 2.191958 2.815257 16 H 4.794028 2.724729 2.517534 2.194862 3.418421 17 S 5.825361 4.200288 4.836644 3.080118 2.724074 18 O 5.400742 3.466933 3.793074 2.426280 2.867553 19 O 5.695437 4.533326 5.249049 3.728962 3.192549 11 12 13 14 15 11 C 0.000000 12 H 1.092783 0.000000 13 H 1.095388 1.771043 0.000000 14 C 2.742486 3.834571 2.662114 0.000000 15 H 2.728873 3.769187 2.210438 1.103199 0.000000 16 H 3.833530 4.923625 3.731874 1.101378 1.809945 17 S 1.992378 2.576943 2.513809 2.784048 3.137287 18 O 2.649767 3.620971 2.782581 1.503060 2.077476 19 O 2.794532 3.013852 3.643185 3.850569 4.414158 16 17 18 19 16 H 0.000000 17 S 3.589841 0.000000 18 O 2.044290 1.633559 0.000000 19 O 4.563052 1.447945 2.757310 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535864 0.8487861 0.7081260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1350432946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 0.000022 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598262741623E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183631 0.000150273 0.001972056 2 1 0.000212008 -0.000020446 0.000172202 3 6 0.002060047 0.001555533 0.001215311 4 1 0.000067295 0.000044834 0.000132624 5 6 0.000511956 -0.000156864 0.002716909 6 1 -0.000036265 0.000240685 0.000179685 7 6 -0.002130392 0.000826334 0.002564439 8 1 -0.000110625 0.000065950 0.000260154 9 6 -0.003940512 -0.003968108 -0.007453284 10 6 -0.002561489 -0.003908394 -0.006995243 11 6 -0.013250729 -0.001465007 -0.018209872 12 1 -0.000855701 -0.000298823 -0.001460128 13 1 0.000129437 -0.000695201 -0.000294818 14 6 -0.013868240 -0.007660506 -0.011818646 15 1 0.000943865 0.000470378 -0.000384034 16 1 -0.000378274 -0.000377381 -0.000834731 17 16 0.011278226 -0.005390661 0.030212433 18 8 0.015748384 0.014698803 0.005658400 19 8 0.006364640 0.005888599 0.002366543 ------------------------------------------------------------------- Cartesian Forces: Max 0.030212433 RMS 0.006934709 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 = 0.000005856 at pt 33 Maximum DWI gradient std dev = 0.004432927 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26517 NET REACTION COORDINATE UP TO THIS POINT = 3.71915 # 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 1.458491 -1.377046 0.582857 2 1 0 1.262350 -2.376206 0.967648 3 6 0 2.575794 -1.139728 -0.212305 4 1 0 3.256923 -1.956357 -0.450112 5 6 0 2.824052 0.143343 -0.727268 6 1 0 3.695630 0.313046 -1.356322 7 6 0 1.944888 1.188122 -0.449206 8 1 0 2.126971 2.179937 -0.860055 9 6 0 0.793241 0.948766 0.319667 10 6 0 0.542473 -0.338629 0.838798 11 6 0 -0.805744 -0.610206 1.372820 12 1 0 -0.950576 -1.629342 1.744618 13 1 0 -1.138189 0.080492 2.157938 14 6 0 -0.358020 1.896775 0.370286 15 1 0 -0.709573 2.125042 1.392437 16 1 0 -0.207341 2.833981 -0.192502 17 16 0 -1.974085 -0.285851 -0.167690 18 8 0 -1.507712 1.285542 -0.323996 19 8 0 -1.742079 -1.346838 -1.127508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088511 0.000000 3 C 1.391751 2.155529 0.000000 4 H 2.153365 2.482869 1.089665 0.000000 5 C 2.427502 3.414641 1.404666 2.161696 0.000000 6 H 3.409049 4.307408 2.161795 2.482714 1.088190 7 C 2.807459 3.895865 2.423438 3.407225 1.393489 8 H 3.896279 4.984627 3.411920 4.307409 2.156680 9 C 2.433357 3.419851 2.796837 3.886133 2.422596 10 C 1.408156 2.164842 2.425072 3.412707 2.808996 11 C 2.517707 2.749534 3.771978 4.651932 4.260707 12 H 2.686438 2.461409 4.062581 4.756767 4.847726 13 H 3.368686 3.635209 4.571724 5.501607 4.901807 14 C 3.750040 4.608775 4.262280 5.346727 3.795356 15 H 4.197682 4.932561 4.901791 5.982131 4.572393 16 H 4.594446 5.536424 4.851454 5.917333 4.088380 17 S 3.679213 4.016601 4.629524 5.498526 4.849685 18 O 4.087802 4.769695 4.750730 5.764335 4.497936 19 O 3.629038 3.804717 4.418656 5.081377 4.819791 6 7 8 9 10 6 H 0.000000 7 C 2.157248 0.000000 8 H 2.488424 1.088874 0.000000 9 C 3.411297 1.405257 2.164801 0.000000 10 C 3.896875 2.440634 3.426355 1.410591 0.000000 11 C 5.344435 3.757624 4.622926 2.469064 1.475339 12 H 5.914046 4.597247 5.546731 3.423160 2.171554 13 H 5.980795 4.186814 4.917033 2.804204 2.177250 14 C 4.682035 2.545022 2.787310 1.492208 2.455081 15 H 5.499529 3.363871 3.622528 2.189271 2.818476 16 H 4.789862 2.721551 2.514441 2.194885 3.419249 17 S 5.823847 4.196450 4.835094 3.069183 2.710880 18 O 5.393164 3.456243 3.781299 2.412904 2.862392 19 O 5.690014 4.525466 5.242063 3.713753 3.178369 11 12 13 14 15 11 C 0.000000 12 H 1.094463 0.000000 13 H 1.097266 1.769057 0.000000 14 C 2.736875 3.830589 2.665192 0.000000 15 H 2.737008 3.778559 2.224834 1.104757 0.000000 16 H 3.830241 4.922000 3.738014 1.103535 1.807446 17 S 1.960458 2.551364 2.498294 2.768562 3.137736 18 O 2.639281 3.617474 2.783647 1.475610 2.070731 19 O 2.769655 2.992557 3.632645 3.831453 4.412498 16 17 18 19 16 H 0.000000 17 S 3.585436 0.000000 18 O 2.026307 1.646576 0.000000 19 O 4.550704 1.449404 2.762243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615888 0.8518558 0.7090967 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4607970093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000019 -0.000064 -0.000247 Rot= 1.000000 -0.000023 0.000039 -0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628043108571E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023466 -0.000334990 0.001405436 2 1 0.000222733 -0.000029768 0.000201284 3 6 0.001793684 0.001227012 0.001691801 4 1 0.000141628 0.000083714 0.000204050 5 6 0.000574567 0.000337982 0.002632377 6 1 0.000028719 0.000213628 0.000240330 7 6 -0.001501937 0.000538026 0.001773378 8 1 -0.000057218 0.000077650 0.000272756 9 6 -0.003770221 -0.003550924 -0.006704766 10 6 -0.003154819 -0.003716073 -0.006831069 11 6 -0.009967223 -0.002211033 -0.014589531 12 1 -0.000693928 -0.000369443 -0.001274431 13 1 0.000045050 -0.000688553 -0.000305313 14 6 -0.006366246 -0.003215681 -0.007752472 15 1 0.000674605 0.000365963 -0.000366971 16 1 -0.000036374 -0.000167035 -0.000622948 17 16 0.008054451 -0.004230357 0.026511877 18 8 0.007597781 0.009358379 0.001280121 19 8 0.006391282 0.006311505 0.002234092 ------------------------------------------------------------------- Cartesian Forces: Max 0.026511877 RMS 0.005323843 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 = 0.000003897 at pt 33 Maximum DWI gradient std dev = 0.004972098 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 3.98368 # 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 1.458596 -1.377798 0.584362 2 1 0 1.265986 -2.376825 0.971067 3 6 0 2.578185 -1.138201 -0.209673 4 1 0 3.259963 -1.954663 -0.445997 5 6 0 2.824983 0.143999 -0.723681 6 1 0 3.696802 0.316291 -1.351810 7 6 0 1.943223 1.188654 -0.447296 8 1 0 2.126503 2.181253 -0.855607 9 6 0 0.788321 0.944115 0.310978 10 6 0 0.537997 -0.343567 0.829465 11 6 0 -0.817281 -0.613845 1.355378 12 1 0 -0.960132 -1.635826 1.725490 13 1 0 -1.137688 0.069646 2.154281 14 6 0 -0.363382 1.894462 0.361378 15 1 0 -0.700604 2.130763 1.387439 16 1 0 -0.206143 2.832246 -0.201434 17 16 0 -1.970892 -0.287700 -0.154993 18 8 0 -1.502899 1.293200 -0.324185 19 8 0 -1.735403 -1.340128 -1.125363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088437 0.000000 3 C 1.393333 2.156433 0.000000 4 H 2.153912 2.482386 1.089624 0.000000 5 C 2.427727 3.414264 1.403265 2.161180 0.000000 6 H 3.410025 4.307842 2.161326 2.483657 1.088255 7 C 2.808177 3.896543 2.423612 3.407968 1.394702 8 H 3.896980 4.985309 3.411748 4.307936 2.157703 9 C 2.432136 3.419433 2.794768 3.883933 2.420475 10 C 1.406133 2.164291 2.423555 3.410503 2.807186 11 C 2.521449 2.756046 3.775383 4.654746 4.261796 12 H 2.686819 2.464515 4.063517 4.756702 4.846990 13 H 3.361611 3.628066 4.566714 5.495326 4.898056 14 C 3.751934 4.611990 4.263327 5.347546 3.795674 15 H 4.197270 4.935503 4.897688 5.978151 4.564409 16 H 4.594921 5.538623 4.849433 5.915082 4.084990 17 S 3.673738 4.013706 4.628222 5.497754 4.848731 18 O 4.090249 4.776346 4.751849 5.766134 4.495645 19 O 3.623010 3.805008 4.414329 5.078668 4.812598 6 7 8 9 10 6 H 0.000000 7 C 2.157360 0.000000 8 H 2.487999 1.088835 0.000000 9 C 3.408562 1.403061 2.163831 0.000000 10 C 3.895052 2.439771 3.426009 1.410538 0.000000 11 C 5.345182 3.757529 4.622434 2.469001 1.478652 12 H 5.913339 4.596538 5.546122 3.422576 2.171908 13 H 5.977106 4.184781 4.916630 2.805703 2.175730 14 C 4.680890 2.544120 2.786185 1.494028 2.457716 15 H 5.489352 3.353155 3.609203 2.187190 2.822725 16 H 4.783971 2.716913 2.508580 2.194667 3.420861 17 S 5.824083 4.193491 4.834794 3.057410 2.695701 18 O 5.389551 3.449905 3.774070 2.403119 2.859226 19 O 5.683648 4.515175 5.233279 3.694593 3.159562 11 12 13 14 15 11 C 0.000000 12 H 1.096282 0.000000 13 H 1.099121 1.767491 0.000000 14 C 2.735995 3.831429 2.672827 0.000000 15 H 2.747274 3.790623 2.242162 1.105603 0.000000 16 H 3.830496 4.923942 3.748216 1.104952 1.805848 17 S 1.928318 2.524935 2.480861 2.759087 3.137146 18 O 2.632076 3.615931 2.788056 1.459456 2.067569 19 O 2.743084 2.969149 3.619501 3.815156 4.408181 16 17 18 19 16 H 0.000000 17 S 3.584768 0.000000 18 O 2.016260 1.657374 0.000000 19 O 4.538831 1.450751 2.762311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697197 0.8547502 0.7098057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7505295994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000097 -0.000080 -0.000222 Rot= 1.000000 -0.000036 0.000058 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650265181699E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106767 -0.000692801 0.000767642 2 1 0.000208318 -0.000034108 0.000198969 3 6 0.001632336 0.000950752 0.002035794 4 1 0.000215084 0.000114981 0.000284379 5 6 0.000761020 0.000574424 0.002476911 6 1 0.000104053 0.000175462 0.000296687 7 6 -0.000923216 0.000229603 0.001017595 8 1 -0.000007344 0.000072504 0.000259093 9 6 -0.003249176 -0.003049510 -0.005737190 10 6 -0.003169796 -0.003353583 -0.006429282 11 6 -0.006484868 -0.002862557 -0.010184683 12 1 -0.000457139 -0.000424249 -0.001007245 13 1 0.000058188 -0.000675510 -0.000197815 14 6 -0.001903617 -0.000478407 -0.005182032 15 1 0.000453716 0.000296944 -0.000327104 16 1 0.000145231 -0.000051681 -0.000475306 17 16 0.004074922 -0.002827051 0.021610042 18 8 0.002187485 0.005605448 -0.001251249 19 8 0.006248037 0.006429338 0.001844794 ------------------------------------------------------------------- Cartesian Forces: Max 0.021610042 RMS 0.004047919 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 = 0.000002037 at pt 33 Maximum DWI gradient std dev = 0.004027556 at pt 35 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26432 NET REACTION COORDINATE UP TO THIS POINT = 4.24800 # 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 1.458825 -1.379297 0.585171 2 1 0 1.270180 -2.377770 0.975021 3 6 0 2.581204 -1.136658 -0.205764 4 1 0 3.265423 -1.951968 -0.438952 5 6 0 2.826655 0.145054 -0.719265 6 1 0 3.699935 0.319722 -1.344803 7 6 0 1.941952 1.188822 -0.446023 8 1 0 2.126794 2.182685 -0.850469 9 6 0 0.782913 0.938979 0.301316 10 6 0 0.532587 -0.349272 0.818272 11 6 0 -0.826370 -0.619567 1.340549 12 1 0 -0.967270 -1.645148 1.706541 13 1 0 -1.135790 0.055823 2.152654 14 6 0 -0.365134 1.894596 0.352983 15 1 0 -0.692656 2.136891 1.381119 16 1 0 -0.202451 2.831550 -0.211064 17 16 0 -1.969437 -0.289117 -0.141815 18 8 0 -1.501954 1.299305 -0.326553 19 8 0 -1.726973 -1.331323 -1.123230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088356 0.000000 3 C 1.394341 2.157174 0.000000 4 H 2.154199 2.482261 1.089616 0.000000 5 C 2.428201 3.414361 1.402395 2.160693 0.000000 6 H 3.410871 4.308336 2.161020 2.483937 1.088313 7 C 2.809272 3.897592 2.423680 3.408253 1.395283 8 H 3.898072 4.986376 3.411769 4.308269 2.158463 9 C 2.431427 3.419376 2.792713 3.881807 2.418426 10 C 1.404708 2.164121 2.421871 3.408466 2.805553 11 C 2.523867 2.760509 3.777569 4.656682 4.262871 12 H 2.685905 2.465368 4.062898 4.755310 4.845949 13 H 3.353893 3.619100 4.560722 5.488016 4.894573 14 C 3.754879 4.616741 4.263990 5.348286 3.794487 15 H 4.198331 4.939616 4.894127 5.974765 4.556817 16 H 4.596201 5.541882 4.847209 5.912709 4.080565 17 S 3.670148 4.013092 4.629336 5.500647 4.850201 18 O 4.095407 4.785363 4.756120 5.771593 4.497040 19 O 3.615280 3.805343 4.409085 5.077150 4.803999 6 7 8 9 10 6 H 0.000000 7 C 2.157231 0.000000 8 H 2.487925 1.088810 0.000000 9 C 3.406201 1.401538 2.163199 0.000000 10 C 3.893397 2.439361 3.425930 1.410495 0.000000 11 C 5.346103 3.758420 4.623240 2.469587 1.480742 12 H 5.912209 4.596574 5.546516 3.422793 2.172070 13 H 5.973783 4.184412 4.918001 2.808707 2.174433 14 C 4.678408 2.541491 2.782265 1.494619 2.461167 15 H 5.479746 3.343418 3.596023 2.185926 2.828254 16 H 4.777370 2.711499 2.501048 2.194379 3.423075 17 S 5.827491 4.192352 4.836435 3.046312 2.680580 18 O 5.390368 3.447748 3.771293 2.396804 2.857934 19 O 5.676828 4.502305 5.222467 3.671938 3.136792 11 12 13 14 15 11 C 0.000000 12 H 1.098007 0.000000 13 H 1.100639 1.766556 0.000000 14 C 2.740263 3.837249 2.685854 0.000000 15 H 2.759997 3.805934 2.263289 1.105912 0.000000 16 H 3.834969 4.929806 3.763369 1.105666 1.804965 17 S 1.900842 2.501915 2.465469 2.754490 3.136082 18 O 2.630154 3.617895 2.797640 1.452067 2.067041 19 O 2.718067 2.946733 3.606256 3.800047 4.401145 16 17 18 19 16 H 0.000000 17 S 3.586865 0.000000 18 O 2.012417 1.666059 0.000000 19 O 4.526116 1.451949 2.757812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7775009 0.8570755 0.7101353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9786041667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000214 -0.000117 -0.000151 Rot= 1.000000 -0.000039 0.000072 -0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667107098017E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130468 -0.000872779 0.000150612 2 1 0.000169945 -0.000037630 0.000151321 3 6 0.001639866 0.000714776 0.002174697 4 1 0.000269609 0.000128457 0.000348770 5 6 0.001036286 0.000571039 0.002309455 6 1 0.000169633 0.000139169 0.000337074 7 6 -0.000509761 -0.000044108 0.000432420 8 1 0.000022836 0.000048273 0.000210064 9 6 -0.002623514 -0.002505060 -0.004800717 10 6 -0.002643753 -0.002867080 -0.005660468 11 6 -0.003472462 -0.003193313 -0.005952993 12 1 -0.000215235 -0.000433770 -0.000724422 13 1 0.000144370 -0.000645516 -0.000034986 14 6 -0.000375404 0.000368668 -0.004063150 15 1 0.000305643 0.000246040 -0.000302381 16 1 0.000168382 -0.000030265 -0.000412641 17 16 0.000314930 -0.001359953 0.016471001 18 8 -0.000387286 0.003475544 -0.001912991 19 8 0.005855449 0.006297509 0.001279334 ------------------------------------------------------------------- Cartesian Forces: Max 0.016471001 RMS 0.003079863 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 = 0.000001043 at pt 33 Maximum DWI gradient std dev = 0.003710475 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26450 NET REACTION COORDINATE UP TO THIS POINT = 4.51250 # 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 1.459205 -1.381459 0.584890 2 1 0 1.274298 -2.379173 0.978235 3 6 0 2.585263 -1.135200 -0.200665 4 1 0 3.273630 -1.948496 -0.428681 5 6 0 2.829477 0.146248 -0.713955 6 1 0 3.705535 0.323277 -1.335012 7 6 0 1.941085 1.188453 -0.445546 8 1 0 2.127644 2.183710 -0.845692 9 6 0 0.777382 0.933603 0.290946 10 6 0 0.527210 -0.355376 0.806143 11 6 0 -0.831960 -0.627124 1.330296 12 1 0 -0.970541 -1.656845 1.689669 13 1 0 -1.130851 0.039427 2.154839 14 6 0 -0.365671 1.895395 0.343973 15 1 0 -0.685596 2.143289 1.373264 16 1 0 -0.198358 2.830513 -0.222504 17 16 0 -1.970437 -0.289730 -0.129163 18 8 0 -1.503823 1.304217 -0.329774 19 8 0 -1.717111 -1.320406 -1.121552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088275 0.000000 3 C 1.394901 2.157754 0.000000 4 H 2.154297 2.482382 1.089629 0.000000 5 C 2.428690 3.414650 1.401861 2.160232 0.000000 6 H 3.411473 4.308742 2.160765 2.483733 1.088360 7 C 2.810419 3.898681 2.423694 3.408285 1.395520 8 H 3.899206 4.987465 3.411838 4.308400 2.158976 9 C 2.431214 3.419617 2.791068 3.880156 2.416785 10 C 1.403714 2.164143 2.420200 3.406706 2.804061 11 C 2.524695 2.762236 3.778809 4.657885 4.264175 12 H 2.683289 2.463169 4.060692 4.752416 4.844450 13 H 3.345451 3.608153 4.553861 5.479586 4.891378 14 C 3.758455 4.622090 4.264873 5.349486 3.793112 15 H 4.200661 4.944684 4.891244 5.972034 4.549769 16 H 4.597838 5.545388 4.845194 5.910680 4.076100 17 S 3.669358 4.015023 4.634041 5.508308 4.855022 18 O 4.102317 4.795436 4.763198 5.780483 4.501775 19 O 3.606197 3.805078 4.403720 5.077604 4.794650 6 7 8 9 10 6 H 0.000000 7 C 2.157073 0.000000 8 H 2.488049 1.088788 0.000000 9 C 3.404455 1.400562 2.162850 0.000000 10 C 3.891897 2.439093 3.425916 1.410489 0.000000 11 C 5.347522 3.760281 4.625470 2.471053 1.481866 12 H 5.910606 4.597002 5.547673 3.423753 2.172027 13 H 5.970783 4.185576 4.921272 2.813361 2.173480 14 C 4.676030 2.538549 2.777597 1.494799 2.465117 15 H 5.470762 3.334552 3.583255 2.185191 2.834758 16 H 4.771193 2.706164 2.493391 2.194076 3.425559 17 S 5.834938 4.193462 4.839999 3.037029 2.667836 18 O 5.395383 3.448796 3.771900 2.393020 2.858260 19 O 5.670304 4.487065 5.209325 3.646670 3.111956 11 12 13 14 15 11 C 0.000000 12 H 1.099399 0.000000 13 H 1.101588 1.766188 0.000000 14 C 2.748338 3.846449 2.703581 0.000000 15 H 2.774610 3.823915 2.288088 1.106003 0.000000 16 H 3.842902 4.938528 3.783050 1.106046 1.804482 17 S 1.881485 2.485346 2.455588 2.752072 3.134913 18 O 2.633878 3.623594 2.812846 1.448729 2.067335 19 O 2.697349 2.928058 3.595495 3.783586 4.391505 16 17 18 19 16 H 0.000000 17 S 3.589554 0.000000 18 O 2.011300 1.672914 0.000000 19 O 4.510546 1.453033 2.749737 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849048 0.8585062 0.7100412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1399608445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000343 -0.000173 -0.000073 Rot= 1.000000 -0.000029 0.000078 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680246149563E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188199 -0.000899246 -0.000341816 2 1 0.000121932 -0.000045230 0.000072429 3 6 0.001762330 0.000506442 0.002130293 4 1 0.000293988 0.000125647 0.000375031 5 6 0.001317931 0.000468976 0.002179599 6 1 0.000211620 0.000115778 0.000358350 7 6 -0.000265017 -0.000274256 0.000024470 8 1 0.000027135 0.000014505 0.000135652 9 6 -0.002054996 -0.002046202 -0.004028445 10 6 -0.001895171 -0.002349854 -0.004605790 11 6 -0.001440584 -0.003069521 -0.002897786 12 1 -0.000045893 -0.000387335 -0.000495934 13 1 0.000227292 -0.000585139 0.000085344 14 6 -0.000180661 0.000248505 -0.003584779 15 1 0.000218953 0.000198355 -0.000287635 16 1 0.000115908 -0.000057706 -0.000396262 17 16 -0.002255491 -0.000192982 0.012201149 18 8 -0.001540885 0.002181576 -0.001631152 19 8 0.005193410 0.006047688 0.000707280 ------------------------------------------------------------------- Cartesian Forces: Max 0.012201149 RMS 0.002416924 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000393 at pt 33 Maximum DWI gradient std dev = 0.003715136 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 4.77703 # 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 1.459885 -1.384030 0.583438 2 1 0 1.277779 -2.381155 0.979399 3 6 0 2.590584 -1.133948 -0.194738 4 1 0 3.284143 -1.944704 -0.416013 5 6 0 2.833653 0.147410 -0.707795 6 1 0 3.713534 0.327038 -1.322734 7 6 0 1.940550 1.187421 -0.445936 8 1 0 2.128481 2.183823 -0.842527 9 6 0 0.772100 0.928163 0.280268 10 6 0 0.522725 -0.361426 0.794438 11 6 0 -0.834361 -0.635414 1.324465 12 1 0 -0.970458 -1.669300 1.675705 13 1 0 -1.122946 0.022158 2.160329 14 6 0 -0.366322 1.895594 0.334079 15 1 0 -0.679163 2.149518 1.364134 16 1 0 -0.195367 2.828135 -0.236102 17 16 0 -1.973654 -0.289499 -0.117618 18 8 0 -1.507923 1.307924 -0.332711 19 8 0 -1.706732 -1.307719 -1.120666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088212 0.000000 3 C 1.395199 2.158143 0.000000 4 H 2.154339 2.482572 1.089638 0.000000 5 C 2.428957 3.414822 1.401495 2.159866 0.000000 6 H 3.411771 4.308947 2.160525 2.483411 1.088397 7 C 2.811229 3.899433 2.423716 3.408276 1.395645 8 H 3.899996 4.988199 3.411858 4.308388 2.159258 9 C 2.431295 3.419953 2.790129 3.879244 2.415749 10 C 1.403036 2.164168 2.418947 3.405495 2.802857 11 C 2.524502 2.761851 3.779784 4.658925 4.265820 12 H 2.679738 2.458892 4.057855 4.748975 4.842806 13 H 3.336910 3.596386 4.546783 5.470697 4.888405 14 C 3.762066 4.627103 4.266271 5.351300 3.792293 15 H 4.203685 4.950216 4.889016 5.969872 4.543259 16 H 4.599330 5.548360 4.843690 5.909259 4.072314 17 S 3.671330 4.018742 4.642340 5.520252 4.863065 18 O 4.110210 4.805317 4.772792 5.792273 4.509630 19 O 3.596839 3.803924 4.399371 5.080465 4.785704 6 7 8 9 10 6 H 0.000000 7 C 2.156968 0.000000 8 H 2.488101 1.088770 0.000000 9 C 3.403381 1.399951 2.162665 0.000000 10 C 3.890716 2.438787 3.425843 1.410531 0.000000 11 C 5.349517 3.762602 4.628432 2.473022 1.482457 12 H 5.908959 4.597411 5.549007 3.424992 2.171811 13 H 5.967933 4.187537 4.925619 2.818985 2.172793 14 C 4.674465 2.536057 2.773358 1.494932 2.469103 15 H 5.462278 3.326391 3.571190 2.184636 2.841465 16 H 4.766106 2.701502 2.486595 2.193746 3.427968 17 S 5.846070 4.196436 4.844619 3.029881 2.658745 18 O 5.404249 3.452435 3.774990 2.391332 2.860196 19 O 5.665028 4.470307 5.193946 3.620275 3.087648 11 12 13 14 15 11 C 0.000000 12 H 1.100370 0.000000 13 H 1.101976 1.766110 0.000000 14 C 2.757884 3.856607 2.723497 0.000000 15 H 2.789534 3.842564 2.314418 1.106057 0.000000 16 H 3.852253 4.948000 3.804838 1.106329 1.804255 17 S 1.870093 2.475129 2.451505 2.749942 3.133704 18 O 2.641302 3.631318 2.831369 1.446796 2.067464 19 O 2.681732 2.914195 3.588078 3.764863 4.379796 16 17 18 19 16 H 0.000000 17 S 3.591099 0.000000 18 O 2.010766 1.677776 0.000000 19 O 4.491321 1.454002 2.738975 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922522 0.8589149 0.7095496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2441802062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000435 -0.000219 -0.000030 Rot= 1.000000 -0.000010 0.000078 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691001757139E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290009 -0.000839987 -0.000633841 2 1 0.000082491 -0.000055677 -0.000003107 3 6 0.001877262 0.000348058 0.001989990 4 1 0.000291024 0.000114094 0.000364845 5 6 0.001538030 0.000376210 0.002083458 6 1 0.000230629 0.000104245 0.000364045 7 6 -0.000129439 -0.000455974 -0.000254908 8 1 0.000014710 -0.000015982 0.000058004 9 6 -0.001593361 -0.001726916 -0.003421905 10 6 -0.001233521 -0.001902829 -0.003559455 11 6 -0.000388490 -0.002607097 -0.001272783 12 1 0.000030776 -0.000309510 -0.000342054 13 1 0.000257542 -0.000491626 0.000126470 14 6 -0.000275647 -0.000082024 -0.003263283 15 1 0.000172578 0.000156427 -0.000272113 16 1 0.000057232 -0.000092676 -0.000386007 17 16 -0.003412631 0.000421035 0.009255703 18 8 -0.002161193 0.001321005 -0.001069974 19 8 0.004351999 0.005739223 0.000236916 ------------------------------------------------------------------- Cartesian Forces: Max 0.009255703 RMS 0.002002328 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 32 Maximum DWI gradient std dev = 0.003856356 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26492 NET REACTION COORDINATE UP TO THIS POINT = 5.04195 # 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 1.461002 -1.386770 0.581121 2 1 0 1.280566 -2.383708 0.978216 3 6 0 2.597062 -1.132911 -0.188319 4 1 0 3.296129 -1.940936 -0.402094 5 6 0 2.839121 0.148515 -0.700900 6 1 0 3.723502 0.331090 -1.308517 7 6 0 1.940263 1.185725 -0.447160 8 1 0 2.128824 2.182840 -0.841642 9 6 0 0.767285 0.922700 0.269582 10 6 0 0.519403 -0.367189 0.783899 11 6 0 -0.834741 -0.643304 1.321367 12 1 0 -0.968647 -1.680898 1.664434 13 1 0 -1.113415 0.005957 2.167110 14 6 0 -0.367372 1.894822 0.323533 15 1 0 -0.672940 2.155372 1.354201 16 1 0 -0.193817 2.824199 -0.251502 17 16 0 -1.978226 -0.288772 -0.107137 18 8 0 -1.513903 1.310520 -0.334668 19 8 0 -1.696808 -1.293766 -1.120707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088176 0.000000 3 C 1.395391 2.158346 0.000000 4 H 2.154415 2.482699 1.089632 0.000000 5 C 2.428968 3.414773 1.401208 2.159617 0.000000 6 H 3.411844 4.308969 2.160326 2.483214 1.088423 7 C 2.811544 3.899711 2.423727 3.408285 1.395755 8 H 3.900302 4.988465 3.411786 4.308286 2.159353 9 C 2.431450 3.420227 2.789856 3.878996 2.415305 10 C 1.402595 2.164134 2.418306 3.404918 2.802083 11 C 2.524112 2.760667 3.781024 4.660285 4.267763 12 H 2.676429 2.454343 4.055523 4.746206 4.841555 13 H 3.329064 3.585403 4.540122 5.462168 4.885523 14 C 3.765388 4.631428 4.268141 5.353579 3.792182 15 H 4.206915 4.955886 4.887237 5.968067 4.537123 16 H 4.600428 5.550523 4.842697 5.908376 4.069392 17 S 3.675266 4.023241 4.653216 5.534931 4.873459 18 O 4.118749 4.814565 4.784538 5.806282 4.520309 19 O 3.588402 3.802395 4.396878 5.085730 4.778186 6 7 8 9 10 6 H 0.000000 7 C 2.156914 0.000000 8 H 2.487961 1.088765 0.000000 9 C 3.402884 1.399564 2.162536 0.000000 10 C 3.889994 2.438420 3.425678 1.410596 0.000000 11 C 5.351945 3.764795 4.631243 2.474895 1.482841 12 H 5.907859 4.597621 5.550065 3.426046 2.171512 13 H 5.965020 4.189416 4.929860 2.824546 2.172235 14 C 4.673767 2.534160 2.769762 1.495118 2.472853 15 H 5.454061 3.318727 3.559826 2.184062 2.847849 16 H 4.762170 2.697624 2.480780 2.193386 3.430116 17 S 5.859799 4.200513 4.849353 3.024468 2.652969 18 O 5.416464 3.458250 3.779871 2.391514 2.863605 19 O 5.661730 4.453069 5.176883 3.594075 3.065560 11 12 13 14 15 11 C 0.000000 12 H 1.101012 0.000000 13 H 1.102035 1.766103 0.000000 14 C 2.766982 3.865918 2.742839 0.000000 15 H 2.803542 3.860137 2.339835 1.106135 0.000000 16 H 3.861124 4.956518 3.825942 1.106584 1.804209 17 S 1.863832 2.468952 2.450910 2.747437 3.132590 18 O 2.649743 3.638996 2.849766 1.445397 2.067189 19 O 2.670202 2.904668 3.583206 3.744372 4.366924 16 17 18 19 16 H 0.000000 17 S 3.591037 0.000000 18 O 2.010166 1.680804 0.000000 19 O 4.469019 1.454830 2.726465 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7999025 0.8584284 0.7087338 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3090757749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000476 -0.000236 -0.000030 Rot= 1.000000 0.000015 0.000076 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700199779376E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000391294 -0.000750918 -0.000733645 2 1 0.000058860 -0.000061924 -0.000051799 3 6 0.001911243 0.000250670 0.001835708 4 1 0.000272962 0.000100077 0.000337508 5 6 0.001661602 0.000317637 0.001992839 6 1 0.000233180 0.000097493 0.000358933 7 6 -0.000047257 -0.000575569 -0.000441294 8 1 -0.000000311 -0.000037856 -0.000005191 9 6 -0.001236791 -0.001504231 -0.002952980 10 6 -0.000759808 -0.001560930 -0.002741766 11 6 0.000062267 -0.002049588 -0.000591369 12 1 0.000050434 -0.000232671 -0.000239766 13 1 0.000245935 -0.000384155 0.000116485 14 6 -0.000343178 -0.000331078 -0.002970664 15 1 0.000151473 0.000126636 -0.000255029 16 1 0.000016617 -0.000117754 -0.000369888 17 16 -0.003634573 0.000556021 0.007324475 18 8 -0.002496042 0.000792896 -0.000481135 19 8 0.003462096 0.005365242 -0.000131424 ------------------------------------------------------------------- Cartesian Forces: Max 0.007324475 RMS 0.001718795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004225562 at pt 36 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 5.30725 # 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 1.462599 -1.389539 0.578376 2 1 0 1.282957 -2.386668 0.975316 3 6 0 2.604441 -1.132009 -0.181527 4 1 0 3.308956 -1.937292 -0.387535 5 6 0 2.845663 0.149592 -0.693386 6 1 0 3.734965 0.335423 -1.292810 7 6 0 1.940184 1.183472 -0.449128 8 1 0 2.128585 2.180868 -0.843013 9 6 0 0.762975 0.917209 0.258933 10 6 0 0.517105 -0.372648 0.774475 11 6 0 -0.834049 -0.650264 1.319512 12 1 0 -0.966267 -1.690871 1.655442 13 1 0 -1.103355 -0.008061 2.173569 14 6 0 -0.368681 1.893233 0.312573 15 1 0 -0.666408 2.161048 1.343798 16 1 0 -0.193417 2.818927 -0.268312 17 16 0 -1.983416 -0.287957 -0.097472 18 8 0 -1.521405 1.312329 -0.335265 19 8 0 -1.687981 -1.278996 -1.121718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088162 0.000000 3 C 1.395556 2.158419 0.000000 4 H 2.154542 2.482735 1.089615 0.000000 5 C 2.428821 3.414561 1.400960 2.159461 0.000000 6 H 3.411815 4.308888 2.160183 2.483192 1.088439 7 C 2.811448 3.899601 2.423696 3.408299 1.395874 8 H 3.900217 4.988365 3.411621 4.308129 2.159321 9 C 2.431585 3.420407 2.790036 3.879190 2.415313 10 C 1.402313 2.164056 2.418169 3.404822 2.801702 11 C 2.523966 2.759580 3.782646 4.662075 4.269872 12 H 2.673997 2.450655 4.054225 4.744682 4.840982 13 H 3.322235 3.576040 4.534037 5.454326 4.882523 14 C 3.768399 4.635157 4.270326 5.356126 3.792657 15 H 4.210132 4.961604 4.885621 5.966357 4.531083 16 H 4.601137 5.551982 4.842049 5.907830 4.067191 17 S 3.680391 4.027984 4.665611 5.551004 4.885342 18 O 4.127846 4.823343 4.798024 5.821954 4.533375 19 O 3.581717 3.801442 4.396641 5.093305 4.772658 6 7 8 9 10 6 H 0.000000 7 C 2.156902 0.000000 8 H 2.487657 1.088778 0.000000 9 C 3.402809 1.399310 2.162409 0.000000 10 C 3.889686 2.438005 3.425432 1.410662 0.000000 11 C 5.354595 3.766569 4.633468 2.476344 1.483156 12 H 5.907591 4.597664 5.550743 3.426746 2.171222 13 H 5.961804 4.190634 4.933215 2.829335 2.171699 14 C 4.673749 2.532746 2.766668 1.495374 2.476326 15 H 5.445795 3.311277 3.548876 2.183392 2.853848 16 H 4.759157 2.694375 2.475701 2.192990 3.431968 17 S 5.875144 4.205164 4.853811 3.020283 2.649541 18 O 5.431451 3.465857 3.786106 2.393236 2.868134 19 O 5.660738 4.436181 5.158925 3.568851 3.046214 11 12 13 14 15 11 C 0.000000 12 H 1.101451 0.000000 13 H 1.101981 1.766096 0.000000 14 C 2.774864 3.873784 2.760067 0.000000 15 H 2.816410 3.876121 2.363150 1.106251 0.000000 16 H 3.868705 4.963507 3.844819 1.106822 1.804279 17 S 1.860149 2.464846 2.451627 2.744649 3.131995 18 O 2.657539 3.645586 2.865735 1.444270 2.066542 19 O 2.661598 2.898814 3.579941 3.723007 4.353881 16 17 18 19 16 H 0.000000 17 S 3.589709 0.000000 18 O 2.009446 1.682532 0.000000 19 O 4.444659 1.455513 2.713157 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079532 0.8572494 0.7076554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3475744205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000493 -0.000227 -0.000048 Rot= 1.000000 0.000043 0.000074 -0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708245416003E-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=1.29D-02 Max=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000466238 -0.000654512 -0.000702253 2 1 0.000047972 -0.000060805 -0.000071471 3 6 0.001865422 0.000199000 0.001704790 4 1 0.000249661 0.000087650 0.000308790 5 6 0.001686035 0.000280647 0.001888502 6 1 0.000224215 0.000090740 0.000345941 7 6 0.000014471 -0.000631705 -0.000557228 8 1 -0.000009758 -0.000051460 -0.000047912 9 6 -0.000966161 -0.001328199 -0.002596683 10 6 -0.000449042 -0.001302979 -0.002178255 11 6 0.000239806 -0.001557090 -0.000346098 12 1 0.000049648 -0.000170844 -0.000167159 13 1 0.000218650 -0.000284983 0.000088768 14 6 -0.000343744 -0.000454205 -0.002690820 15 1 0.000145643 0.000109109 -0.000238483 16 1 -0.000007171 -0.000131607 -0.000349314 17 16 -0.003424869 0.000428362 0.005964903 18 8 -0.002621551 0.000506141 0.000064152 19 8 0.002614536 0.004926740 -0.000420171 ------------------------------------------------------------------- Cartesian Forces: Max 0.005964903 RMS 0.001496841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004555055 at pt 36 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26546 NET REACTION COORDINATE UP TO THIS POINT = 5.57271 # 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 1.464661 -1.392247 0.575590 2 1 0 1.285286 -2.389783 0.971615 3 6 0 2.612475 -1.131158 -0.174342 4 1 0 3.322289 -1.933737 -0.372444 5 6 0 2.853008 0.150656 -0.685381 6 1 0 3.747475 0.339935 -1.275994 7 6 0 1.940318 1.180816 -0.451732 8 1 0 2.127959 2.178125 -0.846268 9 6 0 0.759130 0.911711 0.248235 10 6 0 0.515591 -0.377833 0.765823 11 6 0 -0.832776 -0.656238 1.318085 12 1 0 -0.963746 -1.699131 1.648391 13 1 0 -1.093293 -0.019616 2.178953 14 6 0 -0.370030 1.891123 0.301353 15 1 0 -0.659094 2.166883 1.333110 16 1 0 -0.193805 2.812626 -0.286294 17 16 0 -1.988798 -0.287332 -0.088478 18 8 0 -1.530074 1.313684 -0.334267 19 8 0 -1.680625 -1.263795 -1.123698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088159 0.000000 3 C 1.395723 2.158422 0.000000 4 H 2.154707 2.482711 1.089593 0.000000 5 C 2.428601 3.414267 1.400737 2.159363 0.000000 6 H 3.411753 4.308768 2.160087 2.483298 1.088449 7 C 2.811101 3.899251 2.423626 3.408309 1.396003 8 H 3.899897 4.988044 3.411391 4.307939 2.159215 9 C 2.431698 3.420523 2.790479 3.879639 2.415609 10 C 1.402126 2.163960 2.418333 3.405003 2.801573 11 C 2.524128 2.758877 3.784527 4.664167 4.271997 12 H 2.672497 2.448095 4.053925 4.744356 4.841055 13 H 3.316326 3.568332 4.528382 5.447096 4.879211 14 C 3.771182 4.638478 4.272681 5.358803 3.793526 15 H 4.213262 4.967343 4.883917 5.964512 4.524858 16 H 4.601555 5.552937 4.841609 5.907479 4.065517 17 S 3.686217 4.032831 4.678796 5.567669 4.898082 18 O 4.137431 4.831899 4.812851 5.838889 4.548331 19 O 3.577276 3.801949 4.398816 5.103171 4.769342 6 7 8 9 10 6 H 0.000000 7 C 2.156920 0.000000 8 H 2.487254 1.088804 0.000000 9 C 3.402999 1.399133 2.162275 0.000000 10 C 3.889638 2.437554 3.425126 1.410720 0.000000 11 C 5.357266 3.767899 4.635083 2.477339 1.483441 12 H 5.908081 4.597629 5.551133 3.427132 2.170989 13 H 5.958101 4.190983 4.935433 2.833111 2.171120 14 C 4.674190 2.531675 2.763938 1.495685 2.479560 15 H 5.437188 3.303775 3.538006 2.182606 2.859594 16 H 4.756826 2.691590 2.471185 2.192553 3.433544 17 S 5.891391 4.210150 4.858026 3.016984 2.647638 18 O 5.448628 3.474920 3.793496 2.396111 2.873355 19 O 5.662103 4.420281 5.140924 3.545058 3.029618 11 12 13 14 15 11 C 0.000000 12 H 1.101763 0.000000 13 H 1.101931 1.766083 0.000000 14 C 2.781533 3.880327 2.774782 0.000000 15 H 2.828499 3.890794 2.384273 1.106402 0.000000 16 H 3.874963 4.969082 3.861103 1.107047 1.804425 17 S 1.857659 2.461834 2.452518 2.741905 3.132442 18 O 2.664035 3.650851 2.878323 1.443312 2.065600 19 O 2.655236 2.896190 3.577771 3.701613 4.341542 16 17 18 19 16 H 0.000000 17 S 3.587600 0.000000 18 O 2.008667 1.683476 0.000000 19 O 4.419173 1.456067 2.699864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162857 0.8555458 0.7063535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3654416688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000506 -0.000203 -0.000064 Rot= 1.000000 0.000072 0.000074 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715353923676E-01 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.95D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.10D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000513348 -0.000555749 -0.000599604 2 1 0.000044450 -0.000054085 -0.000070246 3 6 0.001768855 0.000174101 0.001602314 4 1 0.000225782 0.000078316 0.000284825 5 6 0.001632564 0.000251621 0.001763939 6 1 0.000207630 0.000082546 0.000326514 7 6 0.000068749 -0.000638899 -0.000621090 8 1 -0.000012321 -0.000058555 -0.000072578 9 6 -0.000759730 -0.001173812 -0.002323134 10 6 -0.000252454 -0.001098790 -0.001802141 11 6 0.000308130 -0.001180795 -0.000273650 12 1 0.000045306 -0.000125491 -0.000115197 13 1 0.000189558 -0.000205597 0.000059978 14 6 -0.000298298 -0.000482302 -0.002427057 15 1 0.000147676 0.000099917 -0.000224172 16 1 -0.000020699 -0.000137636 -0.000326880 17 16 -0.003063728 0.000214827 0.004909758 18 8 -0.002600718 0.000363832 0.000544209 19 8 0.001855898 0.004446550 -0.000635788 ------------------------------------------------------------------- Cartesian Forces: Max 0.004909758 RMS 0.001310751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005021412 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 5.83824 # 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 1.467154 -1.394809 0.573051 2 1 0 1.287802 -2.392805 0.967923 3 6 0 2.620975 -1.130291 -0.166702 4 1 0 3.335964 -1.930196 -0.356715 5 6 0 2.860893 0.151697 -0.677035 6 1 0 3.760625 0.344487 -1.258450 7 6 0 1.940693 1.177893 -0.454872 8 1 0 2.127218 2.174828 -0.850969 9 6 0 0.755704 0.906250 0.237395 10 6 0 0.514652 -0.382751 0.757625 11 6 0 -0.831146 -0.661395 1.316677 12 1 0 -0.961140 -1.705932 1.642899 13 1 0 -1.083452 -0.028947 2.183043 14 6 0 -0.371234 1.888762 0.289971 15 1 0 -0.650667 2.173176 1.322226 16 1 0 -0.194728 2.805550 -0.305320 17 16 0 -1.994152 -0.287021 -0.080120 18 8 0 -1.539598 1.314822 -0.331526 19 8 0 -1.674948 -1.248492 -1.126594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088158 0.000000 3 C 1.395889 2.158394 0.000000 4 H 2.154891 2.482668 1.089571 0.000000 5 C 2.428354 3.413941 1.400533 2.159301 0.000000 6 H 3.411680 4.308638 2.160020 2.483475 1.088453 7 C 2.810633 3.898782 2.423538 3.408319 1.396138 8 H 3.899465 4.987611 3.411132 4.307735 2.159071 9 C 2.431810 3.420609 2.791062 3.880224 2.416061 10 C 1.401995 2.163863 2.418634 3.405311 2.801559 11 C 2.524492 2.758505 3.786477 4.666359 4.274009 12 H 2.671701 2.446452 4.054326 4.744877 4.841572 13 H 3.311079 3.561908 4.522945 5.440254 4.875503 14 C 3.773810 4.641534 4.275107 5.361527 3.794620 15 H 4.216272 4.973065 4.881950 5.962360 4.518238 16 H 4.601782 5.553552 4.841305 5.907260 4.064225 17 S 3.692488 4.037815 4.692334 5.584503 4.911236 18 O 4.147399 4.840378 4.828675 5.856781 4.564707 19 O 3.575332 3.804516 4.403443 5.115337 4.768279 6 7 8 9 10 6 H 0.000000 7 C 2.156955 0.000000 8 H 2.486806 1.088836 0.000000 9 C 3.403334 1.399008 2.162146 0.000000 10 C 3.889701 2.437079 3.424785 1.410769 0.000000 11 C 5.359798 3.768880 4.636244 2.477994 1.483695 12 H 5.909070 4.597578 5.551363 3.427316 2.170825 13 H 5.953857 4.190526 4.936624 2.835954 2.170468 14 C 4.674896 2.530837 2.761493 1.496023 2.482592 15 H 5.428028 3.296030 3.526957 2.181706 2.865224 16 H 4.755008 2.689174 2.467180 2.192076 3.434870 17 S 5.908022 4.215379 4.862160 3.014369 2.646711 18 O 5.467459 3.485168 3.801970 2.399795 2.878879 19 O 5.665723 4.405839 5.123627 3.522988 3.015648 11 12 13 14 15 11 C 0.000000 12 H 1.101988 0.000000 13 H 1.101925 1.766068 0.000000 14 C 2.787282 3.885901 2.787217 0.000000 15 H 2.840316 3.904703 2.403675 1.106582 0.000000 16 H 3.880155 4.973571 3.875068 1.107261 1.804628 17 S 1.855743 2.459516 2.453138 2.739499 3.134341 18 O 2.669065 3.654849 2.887359 1.442477 2.064430 19 O 2.650708 2.896353 3.576430 3.680854 4.330552 16 17 18 19 16 H 0.000000 17 S 3.585057 0.000000 18 O 2.007893 1.683960 0.000000 19 O 4.393267 1.456512 2.687197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8247239 0.8534398 0.7048538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3648811127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 0.000075 -0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721669953034E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-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 0.000539987 -0.000456781 -0.000466398 2 1 0.000044384 -0.000044555 -0.000057271 3 6 0.001648123 0.000163692 0.001520388 4 1 0.000202956 0.000071879 0.000265827 5 6 0.001529810 0.000224389 0.001621343 6 1 0.000186943 0.000073263 0.000301947 7 6 0.000116931 -0.000616341 -0.000648681 8 1 -0.000010164 -0.000061083 -0.000084615 9 6 -0.000599334 -0.001032998 -0.002101466 10 6 -0.000128496 -0.000929107 -0.001541452 11 6 0.000331189 -0.000915796 -0.000270383 12 1 0.000041961 -0.000094014 -0.000080477 13 1 0.000162758 -0.000148104 0.000035528 14 6 -0.000232671 -0.000455501 -0.002183850 15 1 0.000152275 0.000095002 -0.000213002 16 1 -0.000028936 -0.000139388 -0.000303951 17 16 -0.002676831 0.000014923 0.004038005 18 8 -0.002487070 0.000297781 0.000948779 19 8 0.001206186 0.003952738 -0.000780271 ------------------------------------------------------------------- Cartesian Forces: Max 0.004038005 RMS 0.001151763 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005774047 at pt 72 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 6.10379 # 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 1.470058 -1.397147 0.570968 2 1 0 1.290670 -2.395533 0.964835 3 6 0 2.629807 -1.129358 -0.158558 4 1 0 3.349888 -1.926601 -0.340227 5 6 0 2.869096 0.152700 -0.668510 6 1 0 3.774061 0.348949 -1.240573 7 6 0 1.941331 1.174807 -0.458464 8 1 0 2.126574 2.171144 -0.856754 9 6 0 0.752661 0.900875 0.226378 10 6 0 0.514140 -0.387394 0.749680 11 6 0 -0.829271 -0.665968 1.315054 12 1 0 -0.958401 -1.711655 1.638478 13 1 0 -1.073955 -0.036548 2.185861 14 6 0 -0.372170 1.886343 0.278499 15 1 0 -0.640957 2.180128 1.311173 16 1 0 -0.196040 2.797871 -0.325298 17 16 0 -1.999370 -0.287036 -0.072417 18 8 0 -1.549716 1.315888 -0.326973 19 8 0 -1.671039 -1.233367 -1.130294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088157 0.000000 3 C 1.396043 2.158355 0.000000 4 H 2.155077 2.482632 1.089549 0.000000 5 C 2.428094 3.413610 1.400351 2.159264 0.000000 6 H 3.411592 4.308507 2.159969 2.483681 1.088453 7 C 2.810120 3.898264 2.423452 3.408334 1.396270 8 H 3.898988 4.987129 3.410870 4.307529 2.158909 9 C 2.431935 3.420684 2.791719 3.880882 2.416586 10 C 1.401898 2.163773 2.418977 3.405660 2.801568 11 C 2.524916 2.758296 3.788335 4.668460 4.275823 12 H 2.671312 2.445364 4.055076 4.745823 4.842288 13 H 3.306223 3.556285 4.517564 5.433581 4.871437 14 C 3.776327 4.644411 4.277538 5.364240 3.795807 15 H 4.219145 4.978735 4.879621 5.959797 4.511107 16 H 4.601886 5.553935 4.841109 5.907153 4.063223 17 S 3.699084 4.043021 4.705975 5.601291 4.924496 18 O 4.157631 4.848836 4.845204 5.875375 4.582091 19 O 3.575976 3.809451 4.410483 5.129764 4.769408 6 7 8 9 10 6 H 0.000000 7 C 2.156997 0.000000 8 H 2.486347 1.088870 0.000000 9 C 3.403737 1.398922 2.162035 0.000000 10 C 3.889780 2.436587 3.424425 1.410806 0.000000 11 C 5.362085 3.769623 4.637130 2.478452 1.483916 12 H 5.910264 4.597530 5.551521 3.427401 2.170716 13 H 5.949144 4.189485 4.937084 2.838109 2.169736 14 C 4.675723 2.530155 2.759282 1.496365 2.485445 15 H 5.418210 3.287932 3.515568 2.180697 2.870835 16 H 4.753593 2.687085 2.463690 2.191569 3.435963 17 S 5.924658 4.220799 4.866339 3.012322 2.646441 18 O 5.487462 3.496370 3.811462 2.404032 2.884416 19 O 5.671419 4.393162 5.107581 3.502837 3.004160 11 12 13 14 15 11 C 0.000000 12 H 1.102152 0.000000 13 H 1.101973 1.766059 0.000000 14 C 2.792432 3.890861 2.797863 0.000000 15 H 2.852322 3.918402 2.422028 1.106784 0.000000 16 H 3.884574 4.977292 3.887233 1.107464 1.804881 17 S 1.854130 2.457706 2.453356 2.737608 3.137915 18 O 2.672648 3.657686 2.893055 1.441745 2.063075 19 O 2.647686 2.898743 3.575719 3.661195 4.321318 16 17 18 19 16 H 0.000000 17 S 3.582262 0.000000 18 O 2.007166 1.684148 0.000000 19 O 4.367439 1.456863 2.675584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8331137 0.8510204 0.7031775 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3470364148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000539 -0.000146 -0.000082 Rot= 1.000000 0.000127 0.000075 -0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727307250181E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000553750 -0.000361139 -0.000326703 2 1 0.000045680 -0.000034246 -0.000039348 3 6 0.001520566 0.000161260 0.001449120 4 1 0.000181696 0.000067631 0.000250059 5 6 0.001401906 0.000198140 0.001467492 6 1 0.000164984 0.000063805 0.000273888 7 6 0.000156016 -0.000579338 -0.000652443 8 1 -0.000006027 -0.000060781 -0.000089012 9 6 -0.000472625 -0.000905144 -0.001908387 10 6 -0.000048249 -0.000785480 -0.001346125 11 6 0.000332056 -0.000739494 -0.000296853 12 1 0.000039772 -0.000073234 -0.000060033 13 1 0.000138853 -0.000109786 0.000016459 14 6 -0.000165084 -0.000403919 -0.001963313 15 1 0.000156117 0.000091567 -0.000205094 16 1 -0.000034532 -0.000139300 -0.000280978 17 16 -0.002317147 -0.000130367 0.003300846 18 8 -0.002318206 0.000269905 0.001270999 19 8 0.000670474 0.003469921 -0.000860575 ------------------------------------------------------------------- Cartesian Forces: Max 0.003469921 RMS 0.001016063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006835212 at pt 72 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 6.36936 # 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 1.473363 -1.399196 0.569486 2 1 0 1.294001 -2.397824 0.962743 3 6 0 2.638876 -1.128320 -0.149897 4 1 0 3.363989 -1.922891 -0.322924 5 6 0 2.877441 0.153651 -0.659965 6 1 0 3.787483 0.353228 -1.222741 7 6 0 1.942225 1.171625 -0.462438 8 1 0 2.126138 2.167188 -0.863363 9 6 0 0.749975 0.895624 0.215218 10 6 0 0.513961 -0.391752 0.741900 11 6 0 -0.827228 -0.670196 1.313064 12 1 0 -0.955491 -1.716698 1.634596 13 1 0 -1.064902 -0.042997 2.187527 14 6 0 -0.372771 1.883985 0.266993 15 1 0 -0.629945 2.187839 1.299943 16 1 0 -0.197655 2.789699 -0.346129 17 16 0 -2.004409 -0.287324 -0.065396 18 8 0 -1.560196 1.316970 -0.320632 19 8 0 -1.668897 -1.218647 -1.134655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088155 0.000000 3 C 1.396175 2.158309 0.000000 4 H 2.155253 2.482610 1.089527 0.000000 5 C 2.427822 3.413282 1.400190 2.159248 0.000000 6 H 3.411484 4.308374 2.159926 2.483896 1.088451 7 C 2.809594 3.897731 2.423377 3.408359 1.396395 8 H 3.898495 4.986627 3.410617 4.307330 2.158740 9 C 2.432076 3.420754 2.792419 3.881584 2.417143 10 C 1.401828 2.163691 2.419317 3.406008 2.801558 11 C 2.525286 2.758086 3.789988 4.670332 4.277399 12 H 2.671067 2.444491 4.055870 4.746821 4.842994 13 H 3.301534 3.551018 4.512145 5.426918 4.867130 14 C 3.778755 4.647159 4.279929 5.366906 3.796997 15 H 4.221883 4.984333 4.876898 5.956786 4.503434 16 H 4.601902 5.554150 4.841001 5.907144 4.062445 17 S 3.705973 4.048554 4.719588 5.617926 4.937655 18 O 4.168014 4.857281 4.862180 5.894429 4.600117 19 O 3.579174 3.816844 4.419820 5.146339 4.772601 6 7 8 9 10 6 H 0.000000 7 C 2.157038 0.000000 8 H 2.485894 1.088903 0.000000 9 C 3.404171 1.398876 2.161952 0.000000 10 C 3.889828 2.436087 3.424056 1.410828 0.000000 11 C 5.364072 3.770223 4.637882 2.478836 1.484098 12 H 5.911411 4.597469 5.551649 3.427459 2.170640 13 H 5.944121 4.188131 4.937164 2.839858 2.168935 14 C 4.676563 2.529571 2.757255 1.496695 2.488134 15 H 5.407717 3.279441 3.503757 2.179594 2.876495 16 H 4.752491 2.685289 2.460704 2.191035 3.436836 17 S 5.941024 4.226357 4.870605 3.010771 2.646662 18 O 5.508200 3.508302 3.821843 2.408642 2.889781 19 O 5.678964 4.382406 5.093110 3.484715 2.995009 11 12 13 14 15 11 C 0.000000 12 H 1.102271 0.000000 13 H 1.102067 1.766063 0.000000 14 C 2.797255 3.895487 2.807269 0.000000 15 H 2.864865 3.932350 2.440005 1.107002 0.000000 16 H 3.888465 4.980483 3.898167 1.107657 1.805178 17 S 1.852701 2.456281 2.453168 2.736294 3.143205 18 O 2.674889 3.659470 2.895805 1.441106 2.061563 19 O 2.645852 2.902715 3.575452 3.642922 4.314028 16 17 18 19 16 H 0.000000 17 S 3.579280 0.000000 18 O 2.006515 1.684111 0.000000 19 O 4.342023 1.457136 2.665296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8413407 0.8483563 0.7013459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3129765326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 0.000076 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732361059472E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000559718 -0.000272892 -0.000194184 2 1 0.000047373 -0.000024353 -0.000020663 3 6 0.001395729 0.000163457 0.001381018 4 1 0.000162193 0.000064944 0.000235841 5 6 0.001265088 0.000174228 0.001310296 6 1 0.000143667 0.000055009 0.000244145 7 6 0.000183117 -0.000537365 -0.000641131 8 1 -0.000001926 -0.000058951 -0.000089177 9 6 -0.000372149 -0.000791935 -0.001730669 10 6 0.000005919 -0.000664959 -0.001187367 11 6 0.000320118 -0.000627722 -0.000334398 12 1 0.000037997 -0.000060309 -0.000050324 13 1 0.000117738 -0.000086213 0.000002480 14 6 -0.000105658 -0.000346063 -0.001765298 15 1 0.000157458 0.000088002 -0.000199926 16 1 -0.000038647 -0.000138631 -0.000258022 17 16 -0.002004198 -0.000213853 0.002678502 18 8 -0.002117999 0.000260151 0.001507735 19 8 0.000244461 0.003017452 -0.000888859 ------------------------------------------------------------------- Cartesian Forces: Max 0.003017452 RMS 0.000900764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008186228 at pt 72 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 6.63494 # 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 1.477068 -1.400914 0.568693 2 1 0 1.297869 -2.399600 0.961872 3 6 0 2.648114 -1.127144 -0.140741 4 1 0 3.378207 -1.919017 -0.304831 5 6 0 2.885788 0.154550 -0.651544 6 1 0 3.800655 0.357276 -1.205290 7 6 0 1.943340 1.168388 -0.466736 8 1 0 2.125921 2.163033 -0.870622 9 6 0 0.747620 0.890514 0.203991 10 6 0 0.514054 -0.395836 0.734269 11 6 0 -0.825079 -0.674286 1.310612 12 1 0 -0.952408 -1.721422 1.630753 13 1 0 -1.056367 -0.048850 2.188210 14 6 0 -0.373017 1.881746 0.255497 15 1 0 -0.617731 2.196318 1.288510 16 1 0 -0.199516 2.781101 -0.367691 17 16 0 -2.009262 -0.287798 -0.059067 18 8 0 -1.570825 1.318113 -0.312623 19 8 0 -1.668446 -1.204489 -1.139519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088153 0.000000 3 C 1.396279 2.158255 0.000000 4 H 2.155413 2.482600 1.089507 0.000000 5 C 2.427537 3.412958 1.400053 2.159251 0.000000 6 H 3.411349 4.308236 2.159889 2.484110 1.088446 7 C 2.809063 3.897191 2.423313 3.408391 1.396506 8 H 3.897994 4.986114 3.410378 4.307142 2.158564 9 C 2.432230 3.420820 2.793145 3.882313 2.417715 10 C 1.401782 2.163618 2.419641 3.406344 2.801521 11 C 2.525533 2.757760 3.791382 4.671897 4.278733 12 H 2.670778 2.443579 4.056491 4.747606 4.843542 13 H 3.296848 3.545752 4.506651 5.420168 4.862731 14 C 3.781106 4.649812 4.282248 5.369492 3.798123 15 H 4.224500 4.989858 4.873797 5.953338 4.495250 16 H 4.601848 5.554239 4.840959 5.907213 4.061828 17 S 3.713167 4.054521 4.733109 5.634367 4.950577 18 O 4.178454 4.865710 4.879372 5.913712 4.618457 19 O 3.584806 3.826639 4.431279 5.164878 4.777673 6 7 8 9 10 6 H 0.000000 7 C 2.157077 0.000000 8 H 2.485457 1.088935 0.000000 9 C 3.404621 1.398870 2.161900 0.000000 10 C 3.889835 2.435584 3.423682 1.410831 0.000000 11 C 5.365753 3.770751 4.638595 2.479232 1.484245 12 H 5.912338 4.597372 5.551755 3.427529 2.170570 13 H 5.938977 4.186723 4.937189 2.841460 2.168079 14 C 4.677333 2.529033 2.755351 1.497003 2.490682 15 H 5.396596 3.270568 3.491502 2.178414 2.882253 16 H 4.751618 2.683745 2.458171 2.190481 3.437503 17 S 5.956936 4.231990 4.874929 3.009654 2.647296 18 O 5.529273 3.520729 3.832909 2.413487 2.894879 19 O 5.688102 4.373578 5.080328 3.468636 2.988028 11 12 13 14 15 11 C 0.000000 12 H 1.102359 0.000000 13 H 1.102199 1.766087 0.000000 14 C 2.801951 3.899980 2.815945 0.000000 15 H 2.878168 3.946876 2.458178 1.107229 0.000000 16 H 3.892009 4.983306 3.908382 1.107839 1.805513 17 S 1.851400 2.455139 2.452623 2.735538 3.150104 18 O 2.675945 3.660317 2.896104 1.440551 2.059917 19 O 2.644905 2.907634 3.575461 3.626162 4.308691 16 17 18 19 16 H 0.000000 17 S 3.576111 0.000000 18 O 2.005955 1.683884 0.000000 19 O 4.317222 1.457345 2.656465 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8493295 0.8455030 0.6993826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2640416175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736911356688E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000560078 -0.000195153 -0.000076237 2 1 0.000049003 -0.000015464 -0.000003524 3 6 0.001277982 0.000168588 0.001311753 4 1 0.000144509 0.000063339 0.000222110 5 6 0.001129094 0.000153939 0.001156682 6 1 0.000124018 0.000047384 0.000214392 7 6 0.000197116 -0.000495373 -0.000620345 8 1 0.000001084 -0.000056394 -0.000087086 9 6 -0.000293206 -0.000694404 -0.001562828 10 6 0.000043934 -0.000566224 -0.001050464 11 6 0.000300462 -0.000559859 -0.000371887 12 1 0.000036050 -0.000052841 -0.000047646 13 1 0.000099306 -0.000072958 -0.000007125 14 6 -0.000058637 -0.000291919 -0.001588278 15 1 0.000155637 0.000083510 -0.000196590 16 1 -0.000041735 -0.000137800 -0.000235121 17 16 -0.001740683 -0.000244609 0.002160515 18 8 -0.001901764 0.000257259 0.001660811 19 8 -0.000082246 0.002608980 -0.000879133 ------------------------------------------------------------------- Cartesian Forces: Max 0.002608980 RMS 0.000802838 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009798383 at pt 72 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 6.90055 # 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 1.481172 -1.402282 0.568634 2 1 0 1.302326 -2.400831 0.962322 3 6 0 2.657469 -1.125798 -0.131139 4 1 0 3.392495 -1.914929 -0.286027 5 6 0 2.894028 0.155408 -0.643362 6 1 0 3.813399 0.361092 -1.188482 7 6 0 1.944620 1.165119 -0.471308 8 1 0 2.125866 2.158729 -0.878414 9 6 0 0.745563 0.885542 0.192794 10 6 0 0.514378 -0.399673 0.726806 11 6 0 -0.822877 -0.678411 1.307652 12 1 0 -0.949185 -1.726124 1.626545 13 1 0 -1.048390 -0.054579 2.188091 14 6 0 -0.372923 1.879639 0.244048 15 1 0 -0.604494 2.205508 1.276838 16 1 0 -0.201581 2.772117 -0.389839 17 16 0 -2.013942 -0.288366 -0.053407 18 8 0 -1.581411 1.319336 -0.303146 19 8 0 -1.669559 -1.190970 -1.144745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088153 0.000000 3 C 1.396353 2.158189 0.000000 4 H 2.155553 2.482596 1.089486 0.000000 5 C 2.427241 3.412638 1.399937 2.159271 0.000000 6 H 3.411191 4.308093 2.159859 2.484322 1.088441 7 C 2.808525 3.896644 2.423256 3.408425 1.396601 8 H 3.897483 4.985591 3.410152 4.306966 2.158382 9 C 2.432389 3.420878 2.793887 3.883060 2.418296 10 C 1.401761 2.163553 2.419952 3.406668 2.801466 11 C 2.525625 2.757258 3.792504 4.673131 4.279848 12 H 2.670334 2.442483 4.056821 4.748027 4.843855 13 H 3.292056 3.540236 4.501082 5.413282 4.858383 14 C 3.783389 4.652397 4.284471 5.371973 3.799136 15 H 4.227021 4.995322 4.870360 5.949493 4.486618 16 H 4.601731 5.554229 4.840954 5.907331 4.061309 17 S 3.720694 4.061015 4.746517 5.650609 4.963180 18 O 4.188868 4.874114 4.896568 5.933001 4.636813 19 O 3.592690 3.838697 4.444639 5.185162 4.784396 6 7 8 9 10 6 H 0.000000 7 C 2.157112 0.000000 8 H 2.485037 1.088965 0.000000 9 C 3.405082 1.398904 2.161880 0.000000 10 C 3.889811 2.435086 3.423309 1.410813 0.000000 11 C 5.367151 3.771252 4.639324 2.479690 1.484361 12 H 5.912956 4.597215 5.551832 3.427625 2.170488 13 H 5.933887 4.185472 4.937417 2.843116 2.167185 14 C 4.677971 2.528493 2.753499 1.497286 2.493115 15 H 5.384928 3.261351 3.478817 2.177181 2.888145 16 H 4.750888 2.682398 2.456005 2.189910 3.437985 17 S 5.972277 4.237626 4.879234 3.008911 2.648306 18 O 5.550318 3.533406 3.844401 2.418459 2.899677 19 O 5.698564 4.366573 5.069188 3.454522 2.983025 11 12 13 14 15 11 C 0.000000 12 H 1.102429 0.000000 13 H 1.102359 1.766137 0.000000 14 C 2.806659 3.904472 2.824315 0.000000 15 H 2.892340 3.962176 2.476977 1.107462 0.000000 16 H 3.895334 4.985869 3.918292 1.108010 1.805878 17 S 1.850204 2.454199 2.451787 2.735264 3.158402 18 O 2.676012 3.660361 2.894480 1.440071 2.058159 19 O 2.644587 2.912967 3.575616 3.610907 4.305170 16 17 18 19 16 H 0.000000 17 S 3.572729 0.000000 18 O 2.005497 1.683496 0.000000 19 O 4.293122 1.457502 2.649093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570396 0.8425076 0.6973140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2019355580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000577 -0.000101 -0.000110 Rot= 1.000000 0.000186 0.000076 -0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741023631154E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000555414 -0.000129485 0.000023429 2 1 0.000050284 -0.000007827 0.000010969 3 6 0.001168468 0.000175330 0.001239626 4 1 0.000128556 0.000062466 0.000208370 5 6 0.000999200 0.000137895 0.001011726 6 1 0.000106439 0.000041095 0.000185931 7 6 0.000199142 -0.000455499 -0.000593490 8 1 0.000002701 -0.000053570 -0.000083773 9 6 -0.000232142 -0.000612292 -0.001403591 10 6 0.000071045 -0.000487175 -0.000928453 11 6 0.000276527 -0.000519809 -0.000402440 12 1 0.000033707 -0.000048855 -0.000048882 13 1 0.000083464 -0.000066341 -0.000013231 14 6 -0.000024759 -0.000245941 -0.001430077 15 1 0.000150687 0.000077845 -0.000194088 16 1 -0.000043972 -0.000136756 -0.000212424 17 16 -0.001521166 -0.000237700 0.001737711 18 8 -0.001680211 0.000254684 0.001737097 19 8 -0.000323383 0.002251936 -0.000844411 ------------------------------------------------------------------- Cartesian Forces: Max 0.002251936 RMS 0.000719102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011632772 at pt 72 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 7.16618 # 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 1.485665 -1.403306 0.569308 2 1 0 1.307396 -2.401526 0.964097 3 6 0 2.666905 -1.124257 -0.121151 4 1 0 3.406818 -1.910580 -0.266618 5 6 0 2.902086 0.156247 -0.635500 6 1 0 3.825598 0.364703 -1.172493 7 6 0 1.945997 1.161828 -0.476111 8 1 0 2.125882 2.154304 -0.886654 9 6 0 0.743766 0.880685 0.181713 10 6 0 0.514903 -0.403310 0.719544 11 6 0 -0.820662 -0.682700 1.304186 12 1 0 -0.945869 -1.731029 1.621689 13 1 0 -1.040979 -0.060551 2.187350 14 6 0 -0.372525 1.877648 0.232669 15 1 0 -0.590454 2.215305 1.264891 16 1 0 -0.203817 2.762768 -0.412422 17 16 0 -2.018472 -0.288948 -0.048360 18 8 0 -1.591784 1.320633 -0.292451 19 8 0 -1.672075 -1.178092 -1.150218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088155 0.000000 3 C 1.396398 2.158111 0.000000 4 H 2.155674 2.482591 1.089466 0.000000 5 C 2.426935 3.412322 1.399841 2.159306 0.000000 6 H 3.411013 4.307944 2.159836 2.484532 1.088435 7 C 2.807974 3.896088 2.423199 3.408457 1.396677 8 H 3.896959 4.985055 3.409936 4.306799 2.158194 9 C 2.432542 3.420922 2.794635 3.883814 2.418883 10 C 1.401764 2.163497 2.420257 3.406986 2.801408 11 C 2.525562 2.756566 3.793373 4.674046 4.280778 12 H 2.669694 2.441146 4.056821 4.748034 4.843910 13 H 3.287093 3.534314 4.495447 5.406243 4.854198 14 C 3.785612 4.654938 4.286579 5.374327 3.800002 15 H 4.229474 5.000743 4.866639 5.945303 4.477615 16 H 4.601556 5.554143 4.840955 5.907464 4.060831 17 S 3.728577 4.068101 4.759810 5.666666 4.975421 18 O 4.199186 4.882481 4.913579 5.952095 4.654927 19 O 3.602612 3.852838 4.459665 5.206961 4.792529 6 7 8 9 10 6 H 0.000000 7 C 2.157141 0.000000 8 H 2.484634 1.088996 0.000000 9 C 3.405555 1.398976 2.161888 0.000000 10 C 3.889775 2.434600 3.422939 1.410774 0.000000 11 C 5.368307 3.771755 4.640096 2.480232 1.484452 12 H 5.913243 4.596985 5.551869 3.427746 2.170382 13 H 5.928993 4.184526 4.938025 2.844963 2.166265 14 C 4.678431 2.527906 2.751629 1.497544 2.495465 15 H 5.372809 3.251843 3.465739 2.175920 2.894194 16 H 4.750222 2.681187 2.454104 2.189326 3.438307 17 S 5.986993 4.243199 4.883430 3.008476 2.649669 18 O 5.571024 3.546102 3.856051 2.423464 2.904177 19 O 5.710089 4.361202 5.059526 3.442221 2.979793 11 12 13 14 15 11 C 0.000000 12 H 1.102488 0.000000 13 H 1.102537 1.766215 0.000000 14 C 2.811468 3.909047 2.832706 0.000000 15 H 2.907399 3.978338 2.496682 1.107695 0.000000 16 H 3.898524 4.988232 3.928204 1.108171 1.806262 17 S 1.849099 2.453393 2.450726 2.735371 3.167830 18 O 2.675298 3.659752 2.891447 1.439655 2.056310 19 O 2.644695 2.918319 3.575827 3.597047 4.303231 16 17 18 19 16 H 0.000000 17 S 3.569102 0.000000 18 O 2.005143 1.682972 0.000000 19 O 4.269719 1.457621 2.643074 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644602 0.8394099 0.6951679 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1286395405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 0.000075 -0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744749897070E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000545430 -0.000075934 0.000103660 2 1 0.000051001 -0.000001467 0.000022429 3 6 0.001066757 0.000182552 0.001164366 4 1 0.000114132 0.000062015 0.000194466 5 6 0.000878158 0.000125750 0.000878634 6 1 0.000090959 0.000036053 0.000159646 7 6 0.000191675 -0.000418385 -0.000562512 8 1 0.000003081 -0.000050699 -0.000079743 9 6 -0.000185520 -0.000543791 -0.001253422 10 6 0.000090233 -0.000424879 -0.000818150 11 6 0.000250853 -0.000495759 -0.000422556 12 1 0.000031011 -0.000046802 -0.000051762 13 1 0.000070058 -0.000063633 -0.000016727 14 6 -0.000002770 -0.000209198 -0.001288356 15 1 0.000143056 0.000071093 -0.000191592 16 1 -0.000045457 -0.000135296 -0.000190183 17 16 -0.001337402 -0.000208373 0.001399268 18 8 -0.001461595 0.000248940 0.001747446 19 8 -0.000493658 0.001947812 -0.000794913 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947812 RMS 0.000646520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013642338 at pt 72 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 7.43183 # 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 1.490530 -1.404004 0.570689 2 1 0 1.313079 -2.401716 0.967136 3 6 0 2.676390 -1.122501 -0.110839 4 1 0 3.421151 -1.905931 -0.246713 5 6 0 2.909909 0.157089 -0.628002 6 1 0 3.837187 0.368154 -1.157423 7 6 0 1.947406 1.158523 -0.481104 8 1 0 2.125875 2.149777 -0.895279 9 6 0 0.742186 0.875914 0.170820 10 6 0 0.515602 -0.406797 0.712512 11 6 0 -0.818464 -0.687243 1.300242 12 1 0 -0.942508 -1.736290 1.616016 13 1 0 -1.034108 -0.067026 2.186152 14 6 0 -0.371874 1.875739 0.221368 15 1 0 -0.575834 2.225588 1.252632 16 1 0 -0.206200 2.753069 -0.435308 17 16 0 -2.022874 -0.289483 -0.043850 18 8 0 -1.601808 1.321986 -0.280803 19 8 0 -1.675827 -1.165795 -1.155853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088158 0.000000 3 C 1.396420 2.158017 0.000000 4 H 2.155777 2.482579 1.089446 0.000000 5 C 2.426625 3.412010 1.399764 2.159352 0.000000 6 H 3.410823 4.307789 2.159824 2.484741 1.088429 7 C 2.807409 3.895519 2.423135 3.408481 1.396733 8 H 3.896419 4.984508 3.409724 4.306640 2.157998 9 C 2.432681 3.420950 2.795378 3.884565 2.419473 10 C 1.401791 2.163448 2.420566 3.407305 2.801366 11 C 2.525361 2.755695 3.794022 4.674677 4.281564 12 H 2.668857 2.439572 4.056499 4.747637 4.843720 13 H 3.281924 3.527898 4.489765 5.399049 4.850253 14 C 3.787781 4.657452 4.288556 5.376538 3.800696 15 H 4.231884 5.006141 4.862686 5.940823 4.468320 16 H 4.601323 5.553996 4.840934 5.907582 4.060343 17 S 3.736820 4.075807 4.772995 5.682558 4.987285 18 O 4.209348 4.890795 4.930251 5.970823 4.672593 19 O 3.614347 3.868869 4.476128 5.230060 4.801836 6 7 8 9 10 6 H 0.000000 7 C 2.157166 0.000000 8 H 2.484249 1.089026 0.000000 9 C 3.406036 1.399081 2.161918 0.000000 10 C 3.889746 2.434133 3.422578 1.410715 0.000000 11 C 5.369270 3.772278 4.640919 2.480863 1.484524 12 H 5.913216 4.596679 5.551855 3.427885 2.170244 13 H 5.924389 4.183975 4.939121 2.847089 2.165331 14 C 4.678683 2.527236 2.749681 1.497777 2.497760 15 H 5.360334 3.242099 3.452318 2.174653 2.900416 16 H 4.749553 2.680055 2.452368 2.188730 3.438494 17 S 6.001070 4.248651 4.887437 3.008286 2.651360 18 O 5.591146 3.558617 3.867613 2.428425 2.908400 19 O 5.722441 4.357242 5.051124 3.431534 2.978125 11 12 13 14 15 11 C 0.000000 12 H 1.102543 0.000000 13 H 1.102727 1.766321 0.000000 14 C 2.816432 3.913748 2.841349 0.000000 15 H 2.923307 3.995370 2.517450 1.107925 0.000000 16 H 3.901634 4.990433 3.938326 1.108322 1.806655 17 S 1.848080 2.452671 2.449500 2.735750 3.178108 18 O 2.674010 3.658641 2.887473 1.439290 2.054395 19 O 2.645087 2.923436 3.576045 3.584406 4.302588 16 17 18 19 16 H 0.000000 17 S 3.565202 0.000000 18 O 2.004891 1.682342 0.000000 19 O 4.246938 1.457709 2.638228 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716022 0.8362426 0.6929704 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0462318050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 0.000074 -0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748130626319E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000529889 -0.000033542 0.000164891 2 1 0.000050997 0.000003697 0.000030877 3 6 0.000971720 0.000189065 0.001086470 4 1 0.000100980 0.000061715 0.000180410 5 6 0.000767201 0.000116731 0.000758996 6 1 0.000077430 0.000032035 0.000136025 7 6 0.000177915 -0.000383983 -0.000528547 8 1 0.000002596 -0.000047877 -0.000075226 9 6 -0.000150147 -0.000486379 -0.001113075 10 6 0.000103313 -0.000375738 -0.000718072 11 6 0.000225224 -0.000479495 -0.000431301 12 1 0.000028126 -0.000045547 -0.000054843 13 1 0.000058853 -0.000062952 -0.000018417 14 6 0.000009460 -0.000180883 -0.001160924 15 1 0.000133387 0.000063526 -0.000188574 16 1 -0.000046290 -0.000133255 -0.000168673 17 16 -0.001181302 -0.000169145 0.001132697 18 8 -0.001252376 0.000238825 0.001705047 19 8 -0.000606974 0.001693202 -0.000737758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001705047 RMS 0.000582514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015790511 at pt 72 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.69751 # 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 1.495739 -1.404403 0.572728 2 1 0 1.319353 -2.401448 0.971339 3 6 0 2.685900 -1.120515 -0.100262 4 1 0 3.435472 -1.900951 -0.226418 5 6 0 2.917470 0.157957 -0.620886 6 1 0 3.848142 0.371492 -1.143302 7 6 0 1.948794 1.155205 -0.486251 8 1 0 2.125763 2.145163 -0.904233 9 6 0 0.740784 0.871197 0.160166 10 6 0 0.516455 -0.410182 0.705730 11 6 0 -0.816301 -0.692099 1.295869 12 1 0 -0.939142 -1.742006 1.609444 13 1 0 -1.027733 -0.074174 2.184637 14 6 0 -0.371021 1.873874 0.210143 15 1 0 -0.560841 2.236239 1.240026 16 1 0 -0.208717 2.743024 -0.458387 17 16 0 -2.027170 -0.289933 -0.039786 18 8 0 -1.611381 1.323365 -0.268454 19 8 0 -1.680657 -1.153985 -1.161594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088164 0.000000 3 C 1.396421 2.157908 0.000000 4 H 2.155865 2.482555 1.089427 0.000000 5 C 2.426314 3.411702 1.399702 2.159405 0.000000 6 H 3.410625 4.307631 2.159821 2.484949 1.088424 7 C 2.806829 3.894938 2.423059 3.408491 1.396769 8 H 3.895865 4.983948 3.409513 4.306484 2.157794 9 C 2.432801 3.420957 2.796107 3.885304 2.420065 10 C 1.401842 2.163407 2.420885 3.407630 2.801351 11 C 2.525042 2.754670 3.794487 4.675067 4.282241 12 H 2.667846 2.437794 4.055894 4.746883 4.843314 13 H 3.276534 3.520953 4.484046 5.391706 4.846594 14 C 3.789902 4.659952 4.290394 5.378594 3.801204 15 H 4.234274 5.011532 4.858549 5.936102 4.458800 16 H 4.601034 5.553800 4.840867 5.907657 4.059806 17 S 3.745411 4.084125 4.786079 5.698303 4.998774 18 O 4.219301 4.899033 4.946460 5.989049 4.689657 19 O 3.627682 3.886596 4.493814 5.254263 4.812102 6 7 8 9 10 6 H 0.000000 7 C 2.157184 0.000000 8 H 2.483879 1.089056 0.000000 9 C 3.406524 1.399216 2.161967 0.000000 10 C 3.889740 2.433691 3.422228 1.410637 0.000000 11 C 5.370085 3.772829 4.641793 2.481578 1.484581 12 H 5.912916 4.596297 5.551783 3.428030 2.170073 13 H 5.920132 4.183866 4.940760 2.849538 2.164391 14 C 4.678707 2.526458 2.747610 1.497988 2.500027 15 H 5.347585 3.232172 3.438602 2.173399 2.906817 16 H 4.748829 2.678955 2.450716 2.188126 3.438568 17 S 6.014526 4.253944 4.891197 3.008284 2.653353 18 O 5.610510 3.570793 3.878893 2.433281 2.912372 19 O 5.735419 4.354464 5.043753 3.422249 2.977825 11 12 13 14 15 11 C 0.000000 12 H 1.102599 0.000000 13 H 1.102925 1.766454 0.000000 14 C 2.821576 3.918595 2.850402 0.000000 15 H 2.939989 4.013229 2.539347 1.108152 0.000000 16 H 3.904694 4.992488 3.948793 1.108465 1.807050 17 S 1.847137 2.451995 2.448159 2.736303 3.188978 18 O 2.672332 3.657172 2.882953 1.438961 2.052434 19 O 2.645671 2.928184 3.576250 3.572777 4.302951 16 17 18 19 16 H 0.000000 17 S 3.561014 0.000000 18 O 2.004737 1.681636 0.000000 19 O 4.224664 1.457776 2.634343 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8784901 0.8330324 0.6907450 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9567020074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000576 -0.000108 -0.000155 Rot= 1.000000 0.000212 0.000073 -0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751197286491E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000508739 -0.000000830 0.000208555 2 1 0.000050188 0.000007798 0.000036564 3 6 0.000882231 0.000193868 0.001006663 4 1 0.000088851 0.000061326 0.000166271 5 6 0.000666737 0.000109809 0.000653211 6 1 0.000065656 0.000028788 0.000115247 7 6 0.000160897 -0.000351928 -0.000492239 8 1 0.000001653 -0.000045128 -0.000070327 9 6 -0.000123161 -0.000437339 -0.000983157 10 6 0.000111563 -0.000336295 -0.000627446 11 6 0.000200729 -0.000465604 -0.000429428 12 1 0.000025231 -0.000044336 -0.000057319 13 1 0.000049556 -0.000063075 -0.000018959 14 6 0.000014247 -0.000159305 -0.001045900 15 1 0.000122375 0.000055475 -0.000184823 16 1 -0.000046587 -0.000130592 -0.000148133 17 16 -0.001046157 -0.000128820 0.000924822 18 8 -0.001057329 0.000224647 0.001623712 19 8 -0.000675419 0.001481542 -0.000677314 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623712 RMS 0.000525089 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018067110 at pt 72 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.96320 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.501258 -1.404532 0.575365 2 1 0 1.326172 -2.400767 0.976585 3 6 0 2.695412 -1.118295 -0.089475 4 1 0 3.449756 -1.895623 -0.205831 5 6 0 2.924759 0.158869 -0.614144 6 1 0 3.858474 0.374763 -1.130111 7 6 0 1.950126 1.151877 -0.491517 8 1 0 2.125494 2.140472 -0.913460 9 6 0 0.739528 0.866510 0.149783 10 6 0 0.517443 -0.413506 0.699208 11 6 0 -0.814181 -0.697298 1.291121 12 1 0 -0.935797 -1.748223 1.601956 13 1 0 -1.021804 -0.082093 2.182919 14 6 0 -0.370016 1.872015 0.198977 15 1 0 -0.545647 2.247156 1.227040 16 1 0 -0.211360 2.732631 -0.481586 17 16 0 -2.031376 -0.290278 -0.036080 18 8 0 -1.620440 1.324742 -0.255626 19 8 0 -1.686418 -1.142552 -1.167404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088171 0.000000 3 C 1.396405 2.157785 0.000000 4 H 2.155941 2.482516 1.089409 0.000000 5 C 2.426007 3.411398 1.399652 2.159463 0.000000 6 H 3.410426 4.307469 2.159828 2.485155 1.088419 7 C 2.806234 3.894345 2.422968 3.408484 1.396786 8 H 3.895296 4.983377 3.409300 4.306330 2.157583 9 C 2.432896 3.420943 2.796816 3.886023 2.420655 10 C 1.401914 2.163374 2.421219 3.407965 2.801371 11 C 2.524628 2.753516 3.794803 4.675255 4.282841 12 H 2.666693 2.435858 4.055050 4.745829 4.842726 13 H 3.270920 3.513471 4.478302 5.384224 4.843241 14 C 3.791978 4.662445 4.292087 5.380485 3.801523 15 H 4.236664 5.016933 4.854270 5.931187 4.449114 16 H 4.600688 5.553562 4.840735 5.907669 4.059196 17 S 3.754321 4.093016 4.799061 5.713909 5.009906 18 O 4.229005 4.907166 4.962119 6.006673 4.706020 19 O 3.642411 3.905828 4.512533 5.279396 4.823147 6 7 8 9 10 6 H 0.000000 7 C 2.157198 0.000000 8 H 2.483523 1.089087 0.000000 9 C 3.407017 1.399374 2.162029 0.000000 10 C 3.889765 2.433276 3.421891 1.410543 0.000000 11 C 5.370790 3.773412 4.642715 2.482369 1.484628 12 H 5.912385 4.595842 5.551646 3.428170 2.169868 13 H 5.916249 4.184215 4.942959 2.852329 2.163449 14 C 4.678500 2.525557 2.745388 1.498182 2.502283 15 H 5.334632 3.222104 3.424634 2.172175 2.913398 16 H 4.748019 2.677855 2.449093 2.187516 3.438548 17 S 6.027397 4.259060 4.894682 3.008423 2.655618 18 O 5.629004 3.582523 3.889754 2.437988 2.916120 19 O 5.748866 4.352663 5.037202 3.414165 2.978716 11 12 13 14 15 11 C 0.000000 12 H 1.102657 0.000000 13 H 1.103126 1.766608 0.000000 14 C 2.826911 3.923593 2.859964 0.000000 15 H 2.957368 4.031852 2.562388 1.108373 0.000000 16 H 3.907722 4.994398 3.959682 1.108602 1.807439 17 S 1.846264 2.451338 2.446739 2.736947 3.200224 18 O 2.670416 3.655470 2.878203 1.438657 2.050446 19 O 2.646392 2.932511 3.576443 3.561955 4.304049 16 17 18 19 16 H 0.000000 17 S 3.556531 0.000000 18 O 2.004674 1.680880 0.000000 19 O 4.202759 1.457827 2.631203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851544 0.8298006 0.6885104 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8618262580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000569 -0.000117 -0.000170 Rot= 1.000000 0.000216 0.000072 -0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753974869997E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000482413 0.000023739 0.000236524 2 1 0.000048554 0.000010971 0.000039834 3 6 0.000797272 0.000196079 0.000925828 4 1 0.000077554 0.000060655 0.000152145 5 6 0.000576605 0.000104214 0.000560845 6 1 0.000055440 0.000026079 0.000097274 7 6 0.000143248 -0.000321833 -0.000454079 8 1 0.000000608 -0.000042438 -0.000065092 9 6 -0.000102329 -0.000394364 -0.000863860 10 6 0.000115842 -0.000303436 -0.000545810 11 6 0.000177935 -0.000450747 -0.000418568 12 1 0.000022460 -0.000042719 -0.000058814 13 1 0.000041861 -0.000063243 -0.000018855 14 6 0.000013716 -0.000142557 -0.000941772 15 1 0.000110658 0.000047256 -0.000180385 16 1 -0.000046480 -0.000127395 -0.000128721 17 16 -0.000926894 -0.000092686 0.000762999 18 8 -0.000879559 0.000207529 0.001516457 19 8 -0.000708905 0.001304895 -0.000615950 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516457 RMS 0.000472818 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020500942 at pt 72 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 8.22891 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507045 -1.404420 0.578531 2 1 0 1.333475 -2.399722 0.982739 3 6 0 2.704904 -1.115844 -0.078527 4 1 0 3.463976 -1.889948 -0.185044 5 6 0 2.931779 0.159839 -0.607753 6 1 0 3.868214 0.378000 -1.117793 7 6 0 1.951382 1.148543 -0.496864 8 1 0 2.125045 2.135716 -0.922902 9 6 0 0.738391 0.861833 0.139686 10 6 0 0.518548 -0.416796 0.692948 11 6 0 -0.812107 -0.702849 1.286049 12 1 0 -0.932488 -1.754957 1.593574 13 1 0 -1.016267 -0.090827 2.181082 14 6 0 -0.368902 1.870132 0.187846 15 1 0 -0.530387 2.258268 1.213635 16 1 0 -0.214132 2.721884 -0.504869 17 16 0 -2.035504 -0.290516 -0.032652 18 8 0 -1.628950 1.326088 -0.242495 19 8 0 -1.692980 -1.131393 -1.173256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088180 0.000000 3 C 1.396377 2.157649 0.000000 4 H 2.156005 2.482463 1.089391 0.000000 5 C 2.425705 3.411099 1.399614 2.159524 0.000000 6 H 3.410228 4.307305 2.159846 2.485361 1.088415 7 C 2.805624 3.893740 2.422859 3.408459 1.396785 8 H 3.894713 4.982796 3.409083 4.306175 2.157366 9 C 2.432965 3.420907 2.797498 3.886716 2.421241 10 C 1.402005 2.163349 2.421569 3.408312 2.801431 11 C 2.524134 2.752253 3.794997 4.675276 4.283387 12 H 2.665429 2.433809 4.054011 4.744533 4.841987 13 H 3.265088 3.505468 4.472539 5.376612 4.840196 14 C 3.794009 4.664932 4.293633 5.382211 3.801654 15 H 4.239077 5.022366 4.849889 5.926123 4.439308 16 H 4.600282 5.553279 4.840526 5.907601 4.058499 17 S 3.763507 4.102412 4.811938 5.729370 5.020703 18 O 4.238423 4.915162 4.977169 6.023627 4.721631 19 O 3.658342 3.926372 4.532115 5.305296 4.834818 6 7 8 9 10 6 H 0.000000 7 C 2.157205 0.000000 8 H 2.483181 1.089119 0.000000 9 C 3.407513 1.399552 2.162101 0.000000 10 C 3.889826 2.432889 3.421568 1.410433 0.000000 11 C 5.371415 3.774030 4.643682 2.483228 1.484668 12 H 5.911663 4.595318 5.551441 3.428296 2.169633 13 H 5.912743 4.185017 4.945710 2.855465 2.162511 14 C 4.678066 2.524527 2.743003 1.498360 2.504543 15 H 5.321528 3.211927 3.410444 2.170989 2.920163 16 H 4.747107 2.676736 2.447467 2.186902 3.438444 17 S 6.039730 4.263994 4.897889 3.008672 2.658124 18 O 5.646577 3.593745 3.900120 2.442519 2.919666 19 O 5.762658 4.351665 5.031302 3.407101 2.980641 11 12 13 14 15 11 C 0.000000 12 H 1.102721 0.000000 13 H 1.103330 1.766780 0.000000 14 C 2.832439 3.928736 2.870093 0.000000 15 H 2.975370 4.051174 2.586558 1.108589 0.000000 16 H 3.910723 4.996159 3.971032 1.108733 1.807820 17 S 1.845451 2.450682 2.445269 2.737624 3.211683 18 O 2.668382 3.653635 2.873457 1.438367 2.048442 19 O 2.647218 2.936414 3.576633 3.551751 4.305656 16 17 18 19 16 H 0.000000 17 S 3.551752 0.000000 18 O 2.004694 1.680098 0.000000 19 O 4.181086 1.457866 2.628617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8916268 0.8265642 0.6862809 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7631171645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 0.000070 -0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756483969300E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000451266 0.000041670 0.000250958 2 1 0.000046141 0.000013338 0.000041063 3 6 0.000716359 0.000195361 0.000844662 4 1 0.000066962 0.000059562 0.000138136 5 6 0.000496443 0.000099038 0.000481056 6 1 0.000046601 0.000023731 0.000081938 7 6 0.000126513 -0.000293233 -0.000414408 8 1 -0.000000288 -0.000039771 -0.000059569 9 6 -0.000085765 -0.000355454 -0.000755227 10 6 0.000116907 -0.000275083 -0.000472732 11 6 0.000157011 -0.000433078 -0.000400634 12 1 0.000019888 -0.000040477 -0.000059214 13 1 0.000035480 -0.000063010 -0.000018455 14 6 0.000009564 -0.000128886 -0.000847374 15 1 0.000098767 0.000039123 -0.000175487 16 1 -0.000046106 -0.000123852 -0.000110504 17 16 -0.000819912 -0.000063234 0.000636099 18 8 -0.000720570 0.000188897 0.001394540 19 8 -0.000715261 0.001155358 -0.000554846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394540 RMS 0.000424724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023159356 at pt 72 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.49463 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513053 -1.404094 0.582153 2 1 0 1.341185 -2.398355 0.989662 3 6 0 2.714351 -1.113170 -0.067467 4 1 0 3.478095 -1.883937 -0.164145 5 6 0 2.938543 0.160876 -0.601678 6 1 0 3.877411 0.381231 -1.106266 7 6 0 1.952560 1.145208 -0.502251 8 1 0 2.124421 2.130910 -0.932489 9 6 0 0.737353 0.857158 0.129879 10 6 0 0.519754 -0.420070 0.686941 11 6 0 -0.810080 -0.708745 1.280701 12 1 0 -0.929219 -1.762194 1.584347 13 1 0 -1.011072 -0.100378 2.179187 14 6 0 -0.367715 1.868203 0.176715 15 1 0 -0.515157 2.269539 1.199765 16 1 0 -0.217040 2.710763 -0.528239 17 16 0 -2.039564 -0.290653 -0.029432 18 8 0 -1.636904 1.327381 -0.229191 19 8 0 -1.700227 -1.120423 -1.179128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088190 0.000000 3 C 1.396338 2.157500 0.000000 4 H 2.156061 2.482394 1.089373 0.000000 5 C 2.425408 3.410803 1.399584 2.159586 0.000000 6 H 3.410034 4.307140 2.159872 2.485564 1.088411 7 C 2.805002 3.893125 2.422733 3.408415 1.396767 8 H 3.894119 4.982205 3.408861 4.306017 2.157143 9 C 2.433006 3.420848 2.798152 3.887379 2.421822 10 C 1.402115 2.163331 2.421935 3.408670 2.801531 11 C 2.523574 2.750896 3.795093 4.675158 4.283896 12 H 2.664080 2.431684 4.052816 4.743043 4.841124 13 H 3.259049 3.496967 4.466763 5.368883 4.837449 14 C 3.795997 4.667413 4.295036 5.383771 3.801605 15 H 4.241540 5.027861 4.845443 5.920952 4.429413 16 H 4.599809 5.552944 4.840231 5.907441 4.057712 17 S 3.772914 4.112229 4.824695 5.744673 5.031192 18 O 4.247524 4.922979 4.991579 6.039868 4.736475 19 O 3.675289 3.948031 4.552399 5.331807 4.846995 6 7 8 9 10 6 H 0.000000 7 C 2.157208 0.000000 8 H 2.482851 1.089151 0.000000 9 C 3.408008 1.399746 2.162182 0.000000 10 C 3.889927 2.432530 3.421258 1.410311 0.000000 11 C 5.371986 3.774684 4.644691 2.484148 1.484704 12 H 5.910783 4.594728 5.551165 3.428402 2.169368 13 H 5.909603 4.186252 4.948988 2.858937 2.161580 14 C 4.677416 2.523369 2.740455 1.498527 2.506816 15 H 5.308308 3.201656 3.396041 2.169852 2.927119 16 H 4.746090 2.675594 2.445831 2.186285 3.438262 17 S 6.051577 4.268759 4.900842 3.009006 2.660837 18 O 5.663226 3.604441 3.909968 2.446863 2.923022 19 O 5.776705 4.351333 5.025926 3.400900 2.983458 11 12 13 14 15 11 C 0.000000 12 H 1.102791 0.000000 13 H 1.103533 1.766965 0.000000 14 C 2.838157 3.934017 2.880817 0.000000 15 H 2.993945 4.071145 2.611839 1.108801 0.000000 16 H 3.913694 4.997756 3.982857 1.108860 1.808189 17 S 1.844690 2.450017 2.443767 2.738291 3.223248 18 O 2.666312 3.651741 2.868875 1.438085 2.046434 19 O 2.648131 2.939918 3.576829 3.542003 4.307593 16 17 18 19 16 H 0.000000 17 S 3.546675 0.000000 18 O 2.004791 1.679307 0.000000 19 O 4.159506 1.457898 2.626430 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979369 0.8233375 0.6840668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6618312622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 0.000069 -0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758742268158E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000416245 0.000054121 0.000253873 2 1 0.000043038 0.000014997 0.000040611 3 6 0.000639034 0.000191384 0.000764068 4 1 0.000057008 0.000057963 0.000124351 5 6 0.000425528 0.000094024 0.000412658 6 1 0.000038974 0.000021621 0.000069001 7 6 0.000111873 -0.000265877 -0.000373722 8 1 -0.000000885 -0.000037089 -0.000053815 9 6 -0.000072340 -0.000319387 -0.000656864 10 6 0.000115206 -0.000249475 -0.000407792 11 6 0.000137916 -0.000411804 -0.000377452 12 1 0.000017546 -0.000037550 -0.000058549 13 1 0.000030162 -0.000062149 -0.000017986 14 6 0.000003052 -0.000116884 -0.000761807 15 1 0.000087094 0.000031239 -0.000170467 16 1 -0.000045604 -0.000120220 -0.000093458 17 16 -0.000722749 -0.000041059 0.000534997 18 8 -0.000580522 0.000170073 0.001266944 19 8 -0.000700578 0.001026070 -0.000494592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266944 RMS 0.000380159 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026163973 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.76036 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519229 -1.403579 0.586153 2 1 0 1.349216 -2.396709 0.997211 3 6 0 2.723724 -1.110292 -0.056343 4 1 0 3.492072 -1.877618 -0.143221 5 6 0 2.945071 0.161984 -0.595874 6 1 0 3.886121 0.384475 -1.095428 7 6 0 1.953669 1.141882 -0.507636 8 1 0 2.123650 2.126072 -0.942144 9 6 0 0.736401 0.852481 0.120357 10 6 0 0.521045 -0.423336 0.681170 11 6 0 -0.808098 -0.714967 1.275119 12 1 0 -0.925990 -1.769901 1.574336 13 1 0 -1.006175 -0.110717 2.177272 14 6 0 -0.366484 1.866215 0.165540 15 1 0 -0.500016 2.280969 1.185367 16 1 0 -0.220102 2.699240 -0.551740 17 16 0 -2.043560 -0.290701 -0.026367 18 8 0 -1.644312 1.328605 -0.215795 19 8 0 -1.708051 -1.109574 -1.184997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088201 0.000000 3 C 1.396289 2.157340 0.000000 4 H 2.156109 2.482312 1.089355 0.000000 5 C 2.425118 3.410511 1.399562 2.159648 0.000000 6 H 3.409842 4.306973 2.159906 2.485767 1.088407 7 C 2.804369 3.892500 2.422589 3.408351 1.396734 8 H 3.893514 4.981606 3.408634 4.305855 2.156914 9 C 2.433022 3.420768 2.798777 3.888012 2.422395 10 C 1.402240 2.163320 2.422319 3.409041 2.801668 11 C 2.522957 2.749453 3.795107 4.674923 4.284383 12 H 2.662667 2.429511 4.051495 4.741400 4.840156 13 H 3.252818 3.488004 4.460979 5.361050 4.834982 14 C 3.797944 4.669885 4.296302 5.385171 3.801388 15 H 4.244090 5.033462 4.840970 5.915721 4.419451 16 H 4.599260 5.552540 4.839841 5.907177 4.056838 17 S 3.782479 4.122367 4.837316 5.759790 5.041399 18 O 4.256283 4.930574 5.005335 6.055375 4.750569 19 O 3.693068 3.970595 4.573236 5.358775 4.859576 6 7 8 9 10 6 H 0.000000 7 C 2.157205 0.000000 8 H 2.482530 1.089183 0.000000 9 C 3.408504 1.399954 2.162268 0.000000 10 C 3.890064 2.432197 3.420961 1.410177 0.000000 11 C 5.372519 3.775376 4.645741 2.485125 1.484737 12 H 5.909771 4.594075 5.550818 3.428482 2.169076 13 H 5.906805 4.187889 4.952756 2.862730 2.160660 14 C 4.676563 2.522090 2.737747 1.498683 2.509108 15 H 5.294990 3.191293 3.381409 2.168767 2.934288 16 H 4.744976 2.674432 2.444199 2.185664 3.438000 17 S 6.062992 4.273378 4.903579 3.009415 2.663719 18 O 5.678981 3.614624 3.919321 2.451017 2.926194 19 O 5.790938 4.351560 5.020988 3.395432 2.987034 11 12 13 14 15 11 C 0.000000 12 H 1.102867 0.000000 13 H 1.103736 1.767159 0.000000 14 C 2.844062 3.939428 2.892149 0.000000 15 H 3.013071 4.091735 2.638225 1.109008 0.000000 16 H 3.916626 4.999169 3.995156 1.108986 1.808547 17 S 1.843972 2.449336 2.442250 2.738923 3.234859 18 O 2.664257 3.649835 2.864548 1.437806 2.044423 19 O 2.649114 2.943055 3.577038 3.532574 4.309729 16 17 18 19 16 H 0.000000 17 S 3.541294 0.000000 18 O 2.004963 1.678521 0.000000 19 O 4.137883 1.457925 2.624526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9041107 0.8201332 0.6818751 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5590134986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 0.000068 -0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760765545052E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000378217 0.000062081 0.000247305 2 1 0.000039368 0.000016025 0.000038818 3 6 0.000565215 0.000184224 0.000684803 4 1 0.000047672 0.000055819 0.000110905 5 6 0.000363092 0.000088907 0.000354391 6 1 0.000032402 0.000019679 0.000058195 7 6 0.000099677 -0.000239557 -0.000332521 8 1 -0.000001126 -0.000034359 -0.000047910 9 6 -0.000061220 -0.000285270 -0.000568276 10 6 0.000111189 -0.000225649 -0.000350458 11 6 0.000120499 -0.000386855 -0.000350590 12 1 0.000015430 -0.000033984 -0.000056923 13 1 0.000025706 -0.000060573 -0.000017576 14 6 -0.000004997 -0.000105539 -0.000684351 15 1 0.000075897 0.000023665 -0.000165717 16 1 -0.000045109 -0.000116791 -0.000077462 17 16 -0.000633766 -0.000025657 0.000452693 18 8 -0.000458514 0.000152151 0.001140270 19 8 -0.000669632 0.000911684 -0.000435598 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140270 RMS 0.000338692 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029694434 at pt 71 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.02609 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525517 -1.402899 0.590449 2 1 0 1.357470 -2.394826 1.005238 3 6 0 2.732994 -1.107232 -0.045199 4 1 0 3.505857 -1.871028 -0.122357 5 6 0 2.951388 0.163166 -0.590291 6 1 0 3.894407 0.387747 -1.085167 7 6 0 1.954731 1.138578 -0.512972 8 1 0 2.122779 2.121226 -0.951781 9 6 0 0.735523 0.847809 0.111107 10 6 0 0.522400 -0.426593 0.675615 11 6 0 -0.806160 -0.721484 1.269339 12 1 0 -0.922798 -1.778032 1.563613 13 1 0 -1.001540 -0.121796 2.175362 14 6 0 -0.365232 1.864162 0.154264 15 1 0 -0.484995 2.292596 1.170361 16 1 0 -0.223340 2.687266 -0.575455 17 16 0 -2.047494 -0.290676 -0.023412 18 8 0 -1.651202 1.329748 -0.202347 19 8 0 -1.716348 -1.098804 -1.190840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088213 0.000000 3 C 1.396233 2.157170 0.000000 4 H 2.156150 2.482218 1.089338 0.000000 5 C 2.424833 3.410221 1.399547 2.159709 0.000000 6 H 3.409654 4.306803 2.159948 2.485968 1.088404 7 C 2.803724 3.891866 2.422429 3.408269 1.396686 8 H 3.892898 4.980998 3.408400 4.305687 2.156679 9 C 2.433011 3.420667 2.799375 3.888615 2.422963 10 C 1.402380 2.163315 2.422718 3.409423 2.801841 11 C 2.522288 2.747929 3.795052 4.674587 4.284856 12 H 2.661207 2.427311 4.050070 4.739634 4.839098 13 H 3.246412 3.478617 4.455190 5.353125 4.832771 14 C 3.799853 4.672348 4.297438 5.386418 3.801016 15 H 4.246780 5.039232 4.836514 5.910481 4.409432 16 H 4.598618 5.552045 4.839349 5.906798 4.055884 17 S 3.792134 4.132717 4.849774 5.774688 5.051351 18 O 4.264672 4.937895 5.018439 6.070142 4.763952 19 O 3.711490 3.993844 4.594476 5.386039 4.872472 6 7 8 9 10 6 H 0.000000 7 C 2.157197 0.000000 8 H 2.482219 1.089216 0.000000 9 C 3.408999 1.400174 2.162360 0.000000 10 C 3.890235 2.431886 3.420674 1.410032 0.000000 11 C 5.373027 3.776106 4.646833 2.486155 1.484770 12 H 5.908646 4.593364 5.550402 3.428534 2.168762 13 H 5.904319 4.189894 4.956968 2.866822 2.159754 14 C 4.675524 2.520696 2.734889 1.498833 2.511426 15 H 5.281574 3.180822 3.366502 2.167739 2.941702 16 H 4.743779 2.673263 2.442600 2.185038 3.437648 17 S 6.074024 4.277878 4.906151 3.009889 2.666734 18 O 5.693901 3.624332 3.928233 2.454990 2.929180 19 O 5.805306 4.352264 5.016437 3.390581 2.991240 11 12 13 14 15 11 C 0.000000 12 H 1.102949 0.000000 13 H 1.103936 1.767358 0.000000 14 C 2.850154 3.944962 2.904093 0.000000 15 H 3.032758 4.112947 2.665734 1.109212 0.000000 16 H 3.919506 5.000375 4.007920 1.109110 1.808895 17 S 1.843289 2.448636 2.440727 2.739507 3.246505 18 O 2.662238 3.647942 2.860514 1.437528 2.042411 19 O 2.650150 2.945858 3.577262 3.523349 4.311971 16 17 18 19 16 H 0.000000 17 S 3.535595 0.000000 18 O 2.005207 1.677748 0.000000 19 O 4.116078 1.457949 2.622827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101706 0.8169631 0.6797105 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4555582861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 0.000067 -0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762568367278E-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=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000338216 0.000066333 0.000233202 2 1 0.000035280 0.000016482 0.000036003 3 6 0.000494955 0.000174111 0.000607642 4 1 0.000038969 0.000053135 0.000097907 5 6 0.000308271 0.000083644 0.000304945 6 1 0.000026739 0.000017864 0.000049239 7 6 0.000089876 -0.000214195 -0.000291392 8 1 -0.000001024 -0.000031558 -0.000041955 9 6 -0.000051912 -0.000252615 -0.000488815 10 6 0.000105241 -0.000203035 -0.000300109 11 6 0.000104604 -0.000358643 -0.000321315 12 1 0.000013522 -0.000029894 -0.000054469 13 1 0.000021948 -0.000058290 -0.000017280 14 6 -0.000014120 -0.000094218 -0.000614364 15 1 0.000065312 0.000016359 -0.000161643 16 1 -0.000044749 -0.000113873 -0.000062308 17 16 -0.000551923 -0.000015991 0.000384140 18 8 -0.000352922 0.000135918 0.001018907 19 8 -0.000626285 0.000808467 -0.000378334 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018907 RMS 0.000300060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034023507 at pt 95 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.29184 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531858 -1.402080 0.594959 2 1 0 1.365844 -2.392746 1.013595 3 6 0 2.742128 -1.104016 -0.034082 4 1 0 3.519397 -1.864217 -0.101640 5 6 0 2.957517 0.164424 -0.584874 6 1 0 3.902334 0.391057 -1.075359 7 6 0 1.955770 1.135309 -0.518206 8 1 0 2.121864 2.116401 -0.961303 9 6 0 0.734713 0.843148 0.102115 10 6 0 0.523801 -0.429837 0.670249 11 6 0 -0.804265 -0.728264 1.263394 12 1 0 -0.919638 -1.786535 1.552253 13 1 0 -0.997132 -0.133552 2.173468 14 6 0 -0.363981 1.862044 0.142816 15 1 0 -0.470100 2.304494 1.154634 16 1 0 -0.226790 2.674774 -0.599510 17 16 0 -2.051367 -0.290595 -0.020537 18 8 0 -1.657606 1.330802 -0.188853 19 8 0 -1.725016 -1.088082 -1.196630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088226 0.000000 3 C 1.396169 2.156991 0.000000 4 H 2.156185 2.482113 1.089319 0.000000 5 C 2.424550 3.409933 1.399537 2.159771 0.000000 6 H 3.409467 4.306631 2.159996 2.486168 1.088402 7 C 2.803067 3.891221 2.422254 3.408169 1.396624 8 H 3.892270 4.980381 3.408160 4.305513 2.156439 9 C 2.432978 3.420546 2.799949 3.889191 2.423526 10 C 1.402534 2.163315 2.423133 3.409817 2.802044 11 C 2.521568 2.746320 3.794936 4.674159 4.285323 12 H 2.659709 2.425093 4.048558 4.737767 4.837963 13 H 3.239852 3.468850 4.449398 5.345124 4.830786 14 C 3.801729 4.674804 4.298456 5.387524 3.800499 15 H 4.249678 5.045260 4.832122 5.905291 4.399358 16 H 4.597862 5.551428 4.838744 5.906288 4.054859 17 S 3.801806 4.143162 4.862040 5.789324 5.061070 18 O 4.272666 4.944890 5.030900 6.084169 4.776675 19 O 3.730363 4.017543 4.615966 5.413433 4.885604 6 7 8 9 10 6 H 0.000000 7 C 2.157184 0.000000 8 H 2.481913 1.089249 0.000000 9 C 3.409495 1.400406 2.162457 0.000000 10 C 3.890437 2.431593 3.420395 1.409877 0.000000 11 C 5.373521 3.776877 4.647970 2.487239 1.484803 12 H 5.907425 4.592597 5.549920 3.428558 2.168427 13 H 5.902107 4.192225 4.961574 2.871191 2.158863 14 C 4.674313 2.519194 2.731887 1.498978 2.513775 15 H 5.268045 3.170211 3.351246 2.166773 2.949413 16 H 4.742517 2.672102 2.441076 2.184404 3.437192 17 S 6.084723 4.282292 4.908618 3.010425 2.669844 18 O 5.708060 3.633618 3.936780 2.458792 2.931969 19 O 5.819762 4.353380 5.012243 3.386245 2.995948 11 12 13 14 15 11 C 0.000000 12 H 1.103036 0.000000 13 H 1.104135 1.767559 0.000000 14 C 2.856438 3.950620 2.916647 0.000000 15 H 3.053050 4.134816 2.694411 1.109414 0.000000 16 H 3.922315 5.001340 4.021136 1.109234 1.809235 17 S 1.842632 2.447919 2.439207 2.740039 3.258208 18 O 2.660256 3.646070 2.856767 1.437250 2.040393 19 O 2.651220 2.948359 3.577499 3.514225 4.314259 16 17 18 19 16 H 0.000000 17 S 3.529547 0.000000 18 O 2.005526 1.676993 0.000000 19 O 4.093937 1.457973 2.621289 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9161352 0.8138393 0.6775767 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3522747329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 0.000066 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764164634105E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000297337 0.000067532 0.000213457 2 1 0.000030935 0.000016425 0.000032463 3 6 0.000428472 0.000161437 0.000533345 4 1 0.000030938 0.000049945 0.000085469 5 6 0.000260211 0.000078278 0.000263017 6 1 0.000021847 0.000016160 0.000041857 7 6 0.000082110 -0.000189810 -0.000250980 8 1 -0.000000638 -0.000028682 -0.000036067 9 6 -0.000044128 -0.000221196 -0.000417789 10 6 0.000097748 -0.000181382 -0.000256050 11 6 0.000090100 -0.000327880 -0.000290632 12 1 0.000011796 -0.000025430 -0.000051336 13 1 0.000018766 -0.000055374 -0.000017102 14 6 -0.000024091 -0.000082598 -0.000551219 15 1 0.000055375 0.000009181 -0.000158635 16 1 -0.000044641 -0.000111768 -0.000047701 17 16 -0.000476601 -0.000010871 0.000325895 18 8 -0.000261726 0.000121918 0.000905421 19 8 -0.000573810 0.000714116 -0.000323414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905421 RMS 0.000264127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039481420 at pt 72 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.55758 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538188 -1.401146 0.599597 2 1 0 1.374232 -2.390515 1.022130 3 6 0 2.751090 -1.100679 -0.023041 4 1 0 3.532631 -1.857244 -0.081162 5 6 0 2.963482 0.165758 -0.579567 6 1 0 3.909964 0.394416 -1.065880 7 6 0 1.956817 1.132096 -0.523286 8 1 0 2.120972 2.111632 -0.970607 9 6 0 0.733964 0.838512 0.093364 10 6 0 0.525226 -0.433059 0.665047 11 6 0 -0.802416 -0.735267 1.257314 12 1 0 -0.916505 -1.795348 1.540339 13 1 0 -0.992923 -0.145910 2.171597 14 6 0 -0.362749 1.859864 0.131115 15 1 0 -0.455324 2.316766 1.138047 16 1 0 -0.230497 2.661671 -0.624063 17 16 0 -2.055174 -0.290478 -0.017714 18 8 0 -1.663563 1.331762 -0.175288 19 8 0 -1.733948 -1.077392 -1.202341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088240 0.000000 3 C 1.396098 2.156803 0.000000 4 H 2.156215 2.481999 1.089301 0.000000 5 C 2.424269 3.409645 1.399533 2.159832 0.000000 6 H 3.409279 4.306456 2.160049 2.486367 1.088399 7 C 2.802398 3.890567 2.422065 3.408052 1.396550 8 H 3.891631 4.979754 3.407913 4.305331 2.156192 9 C 2.432924 3.420405 2.800501 3.889743 2.424085 10 C 1.402700 2.163320 2.423561 3.410222 2.802274 11 C 2.520796 2.744623 3.794764 4.673648 4.285787 12 H 2.658178 2.422859 4.046971 4.735812 4.836759 13 H 3.233161 3.458750 4.443608 5.337062 4.828994 14 C 3.803581 4.677257 4.299368 5.388501 3.799852 15 H 4.252868 5.051654 4.827851 5.900222 4.389222 16 H 4.596964 5.550648 4.838012 5.905630 4.053772 17 S 3.811418 4.153584 4.874077 5.803650 5.070576 18 O 4.280238 4.951500 5.042728 6.097463 4.788795 19 O 3.749489 4.041454 4.637548 5.440778 4.898889 6 7 8 9 10 6 H 0.000000 7 C 2.157166 0.000000 8 H 2.481613 1.089281 0.000000 9 C 3.409992 1.400649 2.162559 0.000000 10 C 3.890665 2.431316 3.420120 1.409712 0.000000 11 C 5.374006 3.777691 4.649157 2.488378 1.484838 12 H 5.906120 4.591782 5.549379 3.428557 2.168077 13 H 5.900128 4.194837 4.966516 2.875809 2.157991 14 C 4.672945 2.517592 2.728745 1.499121 2.516164 15 H 5.254376 3.159413 3.335536 2.165872 2.957490 16 H 4.741210 2.670973 2.439681 2.183757 3.436609 17 S 6.095130 4.286652 4.911042 3.011021 2.673005 18 O 5.721536 3.642543 3.945052 2.462438 2.934545 19 O 5.834259 4.354847 5.008391 3.382325 3.001028 11 12 13 14 15 11 C 0.000000 12 H 1.103128 0.000000 13 H 1.104332 1.767759 0.000000 14 C 2.862925 3.956404 2.929815 0.000000 15 H 3.074020 4.157404 2.724336 1.109614 0.000000 16 H 3.925030 5.002026 4.034789 1.109360 1.809569 17 S 1.841993 2.447188 2.437696 2.740515 3.270019 18 O 2.658295 3.644212 2.853268 1.436973 2.038363 19 O 2.652302 2.950587 3.577742 3.505105 4.316550 16 17 18 19 16 H 0.000000 17 S 3.523107 0.000000 18 O 2.005925 1.676261 0.000000 19 O 4.071285 1.457999 2.619888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9220200 0.8107744 0.6754772 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2499481966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765568057759E-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=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256675 0.000066276 0.000189934 2 1 0.000026506 0.000015910 0.000028479 3 6 0.000366125 0.000146752 0.000462657 4 1 0.000023641 0.000046310 0.000073707 5 6 0.000218126 0.000072843 0.000227372 6 1 0.000017604 0.000014561 0.000035781 7 6 0.000075808 -0.000166499 -0.000211976 8 1 -0.000000055 -0.000025742 -0.000030371 9 6 -0.000037685 -0.000190938 -0.000354541 10 6 0.000089121 -0.000160695 -0.000217557 11 6 0.000076897 -0.000295462 -0.000259375 12 1 0.000010227 -0.000020764 -0.000047677 13 1 0.000016062 -0.000051937 -0.000017016 14 6 -0.000034849 -0.000070593 -0.000494250 15 1 0.000046054 0.000001914 -0.000157048 16 1 -0.000044880 -0.000110763 -0.000033275 17 16 -0.000407477 -0.000009136 0.000275684 18 8 -0.000182752 0.000110490 0.000801020 19 8 -0.000515148 0.000627473 -0.000271547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801020 RMS 0.000230877 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 = 0.000000059 at pt 43 Maximum DWI gradient std dev = 0.046649684 at pt 95 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.82333 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.544445 -1.400126 0.604278 2 1 0 1.382527 -2.388181 1.030693 3 6 0 2.759839 -1.097255 -0.012128 4 1 0 3.545494 -1.850176 -0.061022 5 6 0 2.969304 0.167169 -0.574314 6 1 0 3.917353 0.397834 -1.056605 7 6 0 1.957899 1.128960 -0.528152 8 1 0 2.120168 2.106960 -0.979581 9 6 0 0.733269 0.833916 0.084840 10 6 0 0.526652 -0.436247 0.659984 11 6 0 -0.800613 -0.742454 1.251133 12 1 0 -0.913396 -1.804408 1.527961 13 1 0 -0.988888 -0.158785 2.169753 14 6 0 -0.361557 1.857625 0.119066 15 1 0 -0.440653 2.329538 1.120427 16 1 0 -0.234518 2.647840 -0.649299 17 16 0 -2.058911 -0.290341 -0.014924 18 8 0 -1.669110 1.332625 -0.161609 19 8 0 -1.743032 -1.066720 -1.207948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088255 0.000000 3 C 1.396019 2.156606 0.000000 4 H 2.156239 2.481878 1.089281 0.000000 5 C 2.423987 3.409357 1.399534 2.159894 0.000000 6 H 3.409088 4.306278 2.160107 2.486566 1.088397 7 C 2.801717 3.889901 2.421863 3.407920 1.396464 8 H 3.890979 4.979117 3.407659 4.305140 2.155937 9 C 2.432851 3.420245 2.801038 3.890275 2.424642 10 C 1.402878 2.163329 2.424002 3.410638 2.802525 11 C 2.519971 2.742829 3.794540 4.673056 4.286251 12 H 2.656617 2.420605 4.045317 4.733779 4.835497 13 H 3.226362 3.448372 4.437824 5.328957 4.827363 14 C 3.805419 4.679717 4.300191 5.389366 3.799086 15 H 4.256456 5.058548 4.823769 5.895354 4.379018 16 H 4.595889 5.549659 4.837138 5.904804 4.052633 17 S 3.820891 4.163861 4.885844 5.817608 5.079880 18 O 4.287359 4.957667 5.053934 6.110027 4.800364 19 O 3.768664 4.065327 4.659051 5.467883 4.912238 6 7 8 9 10 6 H 0.000000 7 C 2.157143 0.000000 8 H 2.481314 1.089313 0.000000 9 C 3.410492 1.400904 2.162666 0.000000 10 C 3.890915 2.431050 3.419849 1.409537 0.000000 11 C 5.374487 3.778549 4.650399 2.489573 1.484875 12 H 5.904742 4.590924 5.548791 3.428535 2.167715 13 H 5.898339 4.197682 4.971733 2.880649 2.157139 14 C 4.671430 2.515894 2.725464 1.499265 2.518602 15 H 5.240531 3.148373 3.319244 2.165045 2.966017 16 H 4.739880 2.669900 2.438480 2.183093 3.435869 17 S 6.105278 4.290989 4.913483 3.011673 2.676178 18 O 5.734407 3.651168 3.953138 2.465942 2.936885 19 O 5.848741 4.356607 5.004868 3.378725 3.006348 11 12 13 14 15 11 C 0.000000 12 H 1.103223 0.000000 13 H 1.104526 1.767956 0.000000 14 C 2.869626 3.962322 2.943598 0.000000 15 H 3.095770 4.180799 2.755612 1.109813 0.000000 16 H 3.927620 5.002385 4.048861 1.109488 1.809900 17 S 1.841364 2.446446 2.436199 2.740934 3.282004 18 O 2.656328 3.642352 2.849957 1.436697 2.036311 19 O 2.653372 2.952572 3.577980 3.495887 4.318807 16 17 18 19 16 H 0.000000 17 S 3.516213 0.000000 18 O 2.006412 1.675553 0.000000 19 O 4.047920 1.458030 2.618615 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9278365 0.8077822 0.6734168 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1493958970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000230 0.000066 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766792610426E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217442 0.000063092 0.000164399 2 1 0.000022162 0.000015007 0.000024321 3 6 0.000308323 0.000130628 0.000396408 4 1 0.000017156 0.000042314 0.000062737 5 6 0.000181291 0.000067491 0.000196832 6 1 0.000013905 0.000013064 0.000030765 7 6 0.000070454 -0.000144463 -0.000175147 8 1 0.000000621 -0.000022775 -0.000024998 9 6 -0.000032531 -0.000161967 -0.000298434 10 6 0.000079725 -0.000140982 -0.000183955 11 6 0.000064949 -0.000262390 -0.000228287 12 1 0.000008794 -0.000016076 -0.000043654 13 1 0.000013759 -0.000048114 -0.000016979 14 6 -0.000046361 -0.000058269 -0.000442766 15 1 0.000037270 -0.000005729 -0.000157193 16 1 -0.000045542 -0.000111113 -0.000018603 17 16 -0.000344469 -0.000009739 0.000232075 18 8 -0.000113891 0.000101894 0.000706027 19 8 -0.000453057 0.000548127 -0.000223547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706027 RMS 0.000200405 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056211748 at pt 95 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.08908 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550565 -1.399046 0.608922 2 1 0 1.390622 -2.385791 1.039140 3 6 0 2.768331 -1.093787 -0.001395 4 1 0 3.557915 -1.843089 -0.041325 5 6 0 2.974995 0.168654 -0.569063 6 1 0 3.924545 0.401315 -1.047421 7 6 0 1.959043 1.125923 -0.532744 8 1 0 2.119515 2.102428 -0.988112 9 6 0 0.732620 0.829377 0.076536 10 6 0 0.528056 -0.439387 0.655039 11 6 0 -0.798862 -0.749780 1.244887 12 1 0 -0.910308 -1.813649 1.515219 13 1 0 -0.985008 -0.172087 2.167938 14 6 0 -0.360430 1.855327 0.106568 15 1 0 -0.426076 2.342949 1.101576 16 1 0 -0.238920 2.633141 -0.675416 17 16 0 -2.062570 -0.290204 -0.012149 18 8 0 -1.674282 1.333388 -0.147765 19 8 0 -1.752147 -1.056055 -1.213429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088271 0.000000 3 C 1.395931 2.156402 0.000000 4 H 2.156258 2.481751 1.089261 0.000000 5 C 2.423702 3.409067 1.399541 2.159957 0.000000 6 H 3.408893 4.306096 2.160169 2.486764 1.088395 7 C 2.801022 3.889223 2.421651 3.407773 1.396367 8 H 3.890314 4.978468 3.407398 4.304939 2.155674 9 C 2.432763 3.420069 2.801563 3.890791 2.425200 10 C 1.403067 2.163340 2.424454 3.411062 2.802793 11 C 2.519089 2.740931 3.794263 4.672384 4.286716 12 H 2.655027 2.418321 4.043601 4.731671 4.834184 13 H 3.219487 3.437774 4.432053 5.320831 4.825858 14 C 3.807257 4.682195 4.300939 5.390137 3.798211 15 H 4.260557 5.066090 4.819952 5.890783 4.368738 16 H 4.594596 5.548404 4.836099 5.903784 4.051451 17 S 3.830145 4.173875 4.897293 5.831137 5.088985 18 O 4.293997 4.963332 5.064525 6.121864 4.811431 19 O 3.787679 4.088920 4.680297 5.494544 4.925545 6 7 8 9 10 6 H 0.000000 7 C 2.157116 0.000000 8 H 2.481015 1.089345 0.000000 9 C 3.410997 1.401170 2.162779 0.000000 10 C 3.891181 2.430792 3.419578 1.409352 0.000000 11 C 5.374968 3.779455 4.651699 2.490827 1.484916 12 H 5.903304 4.590034 5.548166 3.428499 2.167347 13 H 5.896698 4.200709 4.977162 2.885679 2.156311 14 C 4.669781 2.514102 2.722042 1.499411 2.521099 15 H 5.226475 3.137028 3.302224 2.164298 2.975090 16 H 4.738552 2.668914 2.437551 2.182404 3.434937 17 S 6.115189 4.295325 4.915997 3.012377 2.679317 18 O 5.746739 3.659549 3.961123 2.469314 2.938965 19 O 5.863133 4.358589 5.001655 3.375341 3.011773 11 12 13 14 15 11 C 0.000000 12 H 1.103321 0.000000 13 H 1.104718 1.768148 0.000000 14 C 2.876556 3.968381 2.957998 0.000000 15 H 3.118410 4.205103 2.788358 1.110011 0.000000 16 H 3.930045 5.002357 4.063326 1.109621 1.810231 17 S 1.840736 2.445700 2.434723 2.741291 3.294236 18 O 2.654323 3.640469 2.846759 1.436423 2.034228 19 O 2.654407 2.954346 3.578204 3.486461 4.320988 16 17 18 19 16 H 0.000000 17 S 3.508784 0.000000 18 O 2.006996 1.674876 0.000000 19 O 4.023615 1.458068 2.617468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9335922 0.8048780 0.6714016 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0515037451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 0.000065 -0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767852918937E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.17D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180654 0.000058541 0.000138570 2 1 0.000018068 0.000013799 0.000020232 3 6 0.000255647 0.000113846 0.000335377 4 1 0.000011564 0.000038062 0.000052686 5 6 0.000149182 0.000062190 0.000170402 6 1 0.000010666 0.000011664 0.000026589 7 6 0.000065398 -0.000123915 -0.000141234 8 1 0.000001288 -0.000019828 -0.000020077 9 6 -0.000028571 -0.000134372 -0.000249033 10 6 0.000069995 -0.000122494 -0.000154639 11 6 0.000054237 -0.000229700 -0.000198104 12 1 0.000007482 -0.000011546 -0.000039433 13 1 0.000011795 -0.000044059 -0.000016944 14 6 -0.000058581 -0.000045775 -0.000396083 15 1 0.000028923 -0.000014076 -0.000159311 16 1 -0.000046667 -0.000113024 -0.000003233 17 16 -0.000287610 -0.000011771 0.000194049 18 8 -0.000053233 0.000096255 0.000620281 19 8 -0.000390236 0.000476204 -0.000180094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620281 RMS 0.000172913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069174136 at pt 95 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.35482 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.556489 -1.397934 0.613453 2 1 0 1.398421 -2.383394 1.047339 3 6 0 2.776522 -1.090316 0.009097 4 1 0 3.569823 -1.836062 -0.022183 5 6 0 2.980559 0.170212 -0.563774 6 1 0 3.931571 0.404865 -1.038237 7 6 0 1.960268 1.123012 -0.537005 8 1 0 2.119065 2.098083 -0.996092 9 6 0 0.732009 0.824913 0.068447 10 6 0 0.529414 -0.442465 0.650200 11 6 0 -0.797168 -0.757201 1.238617 12 1 0 -0.907243 -1.823002 1.502217 13 1 0 -0.981269 -0.185718 2.166160 14 6 0 -0.359398 1.852968 0.093524 15 1 0 -0.411594 2.357130 1.081280 16 1 0 -0.243781 2.617415 -0.702602 17 16 0 -2.066141 -0.290084 -0.009377 18 8 0 -1.679103 1.334051 -0.133700 19 8 0 -1.761167 -1.045382 -1.218765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088289 0.000000 3 C 1.395835 2.156190 0.000000 4 H 2.156271 2.481619 1.089240 0.000000 5 C 2.423412 3.408775 1.399552 2.160021 0.000000 6 H 3.408692 4.305910 2.160235 2.486962 1.088393 7 C 2.800314 3.888534 2.421429 3.407613 1.396259 8 H 3.889635 4.977808 3.407131 4.304729 2.155401 9 C 2.432663 3.419879 2.802081 3.891297 2.425761 10 C 1.403266 2.163354 2.424916 3.411496 2.803074 11 C 2.518148 2.738924 3.793935 4.671634 4.287182 12 H 2.653405 2.415997 4.041826 4.729491 4.832829 13 H 3.212566 3.427020 4.426308 5.312713 4.824449 14 C 3.809109 4.684704 4.301632 5.390836 3.797239 15 H 4.265293 5.074434 4.816487 5.886610 4.358385 16 H 4.593039 5.546820 4.834875 5.902543 4.050240 17 S 3.839101 4.183514 4.908370 5.844168 5.097883 18 O 4.300120 4.968441 5.074499 6.132967 4.822026 19 O 3.806331 4.111995 4.701094 5.520547 4.938689 6 7 8 9 10 6 H 0.000000 7 C 2.157082 0.000000 8 H 2.480714 1.089376 0.000000 9 C 3.411508 1.401447 2.162898 0.000000 10 C 3.891460 2.430538 3.419306 1.409159 0.000000 11 C 5.375447 3.780408 4.653062 2.492141 1.484962 12 H 5.901815 4.589123 5.547522 3.428455 2.166980 13 H 5.895163 4.203869 4.982735 2.890864 2.155508 14 C 4.668008 2.512221 2.718478 1.499565 2.523665 15 H 5.212176 3.125320 3.284329 2.163642 2.984804 16 H 4.737256 2.668051 2.436983 2.181684 3.433769 17 S 6.124872 4.299674 4.918627 3.013124 2.682381 18 O 5.758580 3.667726 3.969074 2.472559 2.940757 19 O 5.877336 4.360712 4.998716 3.372068 3.017167 11 12 13 14 15 11 C 0.000000 12 H 1.103420 0.000000 13 H 1.104908 1.768333 0.000000 14 C 2.883724 3.974583 2.973009 0.000000 15 H 3.142050 4.230410 2.822688 1.110209 0.000000 16 H 3.932252 5.001872 4.078142 1.109758 1.810565 17 S 1.840104 2.444954 2.433270 2.741575 3.306781 18 O 2.652244 3.638541 2.843594 1.436151 2.032104 19 O 2.655385 2.955947 3.578404 3.476707 4.323036 16 17 18 19 16 H 0.000000 17 S 3.500730 0.000000 18 O 2.007691 1.674237 0.000000 19 O 3.998121 1.458116 2.616448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9392900 0.8020785 0.6694404 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9572489634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768764557371E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147330 0.000053151 0.000113986 2 1 0.000014367 0.000012390 0.000016424 3 6 0.000208636 0.000097174 0.000280385 4 1 0.000006939 0.000033684 0.000043673 5 6 0.000121386 0.000057031 0.000147271 6 1 0.000007826 0.000010353 0.000023071 7 6 0.000060228 -0.000105154 -0.000110981 8 1 0.000001853 -0.000016973 -0.000015726 9 6 -0.000025795 -0.000108349 -0.000205992 10 6 0.000060329 -0.000105417 -0.000129157 11 6 0.000044771 -0.000198447 -0.000169566 12 1 0.000006287 -0.000007348 -0.000035187 13 1 0.000010121 -0.000039938 -0.000016869 14 6 -0.000071342 -0.000033325 -0.000353561 15 1 0.000020909 -0.000023442 -0.000163545 16 1 -0.000048249 -0.000116617 0.000013243 17 16 -0.000237096 -0.000014392 0.000160944 18 8 0.000000799 0.000093606 0.000543404 19 8 -0.000329301 0.000412016 -0.000141817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543404 RMS 0.000148690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086777977 at pt 95 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.62056 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.562161 -1.396818 0.617812 2 1 0 1.405841 -2.381035 1.055184 3 6 0 2.784363 -1.086886 0.019294 4 1 0 3.581149 -1.829177 -0.003707 5 6 0 2.985991 0.171836 -0.558421 6 1 0 3.938441 0.408478 -1.028989 7 6 0 1.961582 1.120247 -0.540884 8 1 0 2.118853 2.093967 -1.003425 9 6 0 0.731425 0.820543 0.060579 10 6 0 0.530704 -0.445466 0.645466 11 6 0 -0.795538 -0.764672 1.232368 12 1 0 -0.904209 -1.832401 1.489069 13 1 0 -0.977663 -0.199576 2.164426 14 6 0 -0.358493 1.850538 0.079850 15 1 0 -0.397227 2.372184 1.059334 16 1 0 -0.249182 2.600501 -0.731006 17 16 0 -2.069610 -0.289997 -0.006599 18 8 0 -1.683591 1.334613 -0.119367 19 8 0 -1.769961 -1.034685 -1.223944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088308 0.000000 3 C 1.395730 2.155972 0.000000 4 H 2.156279 2.481484 1.089217 0.000000 5 C 2.423116 3.408481 1.399567 2.160086 0.000000 6 H 3.408483 4.305720 2.160303 2.487159 1.088392 7 C 2.799595 3.887835 2.421199 3.407442 1.396140 8 H 3.888945 4.977137 3.406858 4.304509 2.155120 9 C 2.432554 3.419676 2.802596 3.891796 2.426324 10 C 1.403474 2.163369 2.425385 3.411935 2.803362 11 C 2.517147 2.736804 3.793555 4.670808 4.287649 12 H 2.651754 2.413625 4.039999 4.727243 4.831442 13 H 3.205637 3.416179 4.420605 5.304637 4.823111 14 C 3.810988 4.687256 4.302287 5.391481 3.796183 15 H 4.270775 5.083716 4.813456 5.882939 4.347968 16 H 4.591168 5.544843 4.833443 5.901055 4.049018 17 S 3.847687 4.192682 4.919020 5.856634 5.106554 18 O 4.305700 4.972948 5.083847 6.143325 4.832165 19 O 3.824426 4.134344 4.721253 5.545681 4.951534 6 7 8 9 10 6 H 0.000000 7 C 2.157044 0.000000 8 H 2.480409 1.089407 0.000000 9 C 3.412024 1.401736 2.163022 0.000000 10 C 3.891747 2.430287 3.419031 1.408957 0.000000 11 C 5.375926 3.781408 4.654488 2.493514 1.485013 12 H 5.900290 4.588202 5.546872 3.428411 2.166618 13 H 5.893702 4.207113 4.988390 2.896170 2.154733 14 C 4.666123 2.510255 2.714772 1.499728 2.526307 15 H 5.197620 3.113201 3.265431 2.163090 2.995245 16 H 4.736027 2.667353 2.436879 2.180928 3.432318 17 S 6.134316 4.304039 4.921399 3.013903 2.685329 18 O 5.769956 3.675720 3.977029 2.475673 2.942236 19 O 5.891229 4.362879 4.995995 3.368798 3.022404 11 12 13 14 15 11 C 0.000000 12 H 1.103518 0.000000 13 H 1.105095 1.768508 0.000000 14 C 2.891129 3.980923 2.988611 0.000000 15 H 3.166774 4.256788 2.858686 1.110407 0.000000 16 H 3.934174 5.000841 4.093244 1.109901 1.810901 17 S 1.839460 2.444217 2.431846 2.741767 3.319682 18 O 2.650061 3.636549 2.840385 1.435880 2.029932 19 O 2.656289 2.957417 3.578574 3.466501 4.324871 16 17 18 19 16 H 0.000000 17 S 3.491948 0.000000 18 O 2.008508 1.673645 0.000000 19 O 3.971187 1.458176 2.615554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9449279 0.7994008 0.6675444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8676790356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000248 0.000065 -0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769544176630E-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=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118270 0.000047441 0.000091897 2 1 0.000011174 0.000010892 0.000013070 3 6 0.000167836 0.000081413 0.000232171 4 1 0.000003320 0.000029349 0.000035812 5 6 0.000097633 0.000052038 0.000126877 6 1 0.000005372 0.000009132 0.000020068 7 6 0.000054666 -0.000088433 -0.000084983 8 1 0.000002249 -0.000014300 -0.000012021 9 6 -0.000024134 -0.000084171 -0.000169102 10 6 0.000051090 -0.000089975 -0.000107191 11 6 0.000036592 -0.000169632 -0.000143414 12 1 0.000005210 -0.000003636 -0.000031103 13 1 0.000008702 -0.000035914 -0.000016719 14 6 -0.000084388 -0.000021127 -0.000314819 15 1 0.000013144 -0.000034073 -0.000169836 16 1 -0.000050218 -0.000121833 0.000031091 17 16 -0.000193262 -0.000016958 0.000132426 18 8 0.000049439 0.000093902 0.000474996 19 8 -0.000272695 0.000355885 -0.000109220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474996 RMS 0.000128088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110352648 at pt 142 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 10.88629 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.567540 -1.395717 0.621959 2 1 0 1.412825 -2.378751 1.062602 3 6 0 2.791818 -1.083533 0.029146 4 1 0 3.591841 -1.822502 0.014007 5 6 0 2.991274 0.173517 -0.552995 6 1 0 3.945149 0.412146 -1.019655 7 6 0 1.962979 1.117648 -0.544349 8 1 0 2.118890 2.090114 -1.010047 9 6 0 0.730858 0.816283 0.052943 10 6 0 0.531909 -0.448377 0.640843 11 6 0 -0.793980 -0.772149 1.226184 12 1 0 -0.901213 -1.841783 1.475883 13 1 0 -0.974190 -0.213565 2.162749 14 6 0 -0.357753 1.848018 0.065494 15 1 0 -0.383017 2.388159 1.035569 16 1 0 -0.255202 2.582249 -0.760701 17 16 0 -2.072963 -0.289955 -0.003811 18 8 0 -1.687749 1.335079 -0.104738 19 8 0 -1.778405 -1.023942 -1.228962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088328 0.000000 3 C 1.395616 2.155747 0.000000 4 H 2.156281 2.481346 1.089193 0.000000 5 C 2.422814 3.408185 1.399587 2.160154 0.000000 6 H 3.408268 4.305527 2.160372 2.487355 1.088390 7 C 2.798866 3.887129 2.420964 3.407263 1.396012 8 H 3.888245 4.976460 3.406580 4.304282 2.154831 9 C 2.432439 3.419464 2.803109 3.892291 2.426888 10 C 1.403688 2.163385 2.425858 3.412379 2.803654 11 C 2.516089 2.734578 3.793127 4.669909 4.288113 12 H 2.650076 2.411204 4.038127 4.724933 4.830035 13 H 3.198735 3.405318 4.414966 5.296642 4.821825 14 C 3.812903 4.689856 4.302919 5.392093 3.795058 15 H 4.277086 5.094037 4.810937 5.879860 4.337513 16 H 4.588938 5.542406 4.831785 5.899301 4.047806 17 S 3.855848 4.201312 4.929194 5.868478 5.114969 18 O 4.310713 4.976824 5.092557 6.152926 4.841840 19 O 3.841806 4.155805 4.740604 5.569759 4.963937 6 7 8 9 10 6 H 0.000000 7 C 2.156999 0.000000 8 H 2.480099 1.089437 0.000000 9 C 3.412544 1.402034 2.163152 0.000000 10 C 3.892038 2.430036 3.418755 1.408749 0.000000 11 C 5.376401 3.782452 4.655974 2.494944 1.485071 12 H 5.898740 4.587284 5.546232 3.428372 2.166267 13 H 5.892291 4.210400 4.994067 2.901561 2.153989 14 C 4.664144 2.508216 2.710933 1.499903 2.529023 15 H 5.182817 3.100651 3.245445 2.162653 3.006466 16 H 4.734908 2.666869 2.437352 2.180130 3.430534 17 S 6.143497 4.308406 4.924315 3.014697 2.688129 18 O 5.780867 3.683525 3.984993 2.478644 2.943381 19 O 5.904678 4.364981 4.993413 3.365429 3.027375 11 12 13 14 15 11 C 0.000000 12 H 1.103615 0.000000 13 H 1.105281 1.768674 0.000000 14 C 2.898754 3.987378 3.004762 0.000000 15 H 3.192612 4.284252 2.896375 1.110602 0.000000 16 H 3.935731 4.999170 4.108537 1.110049 1.811241 17 S 1.838803 2.443494 2.430457 2.741839 3.332946 18 O 2.647751 3.634481 2.837069 1.435610 2.027709 19 O 2.657110 2.958803 3.578711 3.455723 4.326389 16 17 18 19 16 H 0.000000 17 S 3.482340 0.000000 18 O 2.009456 1.673114 0.000000 19 O 3.942591 1.458251 2.614781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9505001 0.7968608 0.6657263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7838268751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000420 -0.000205 -0.000435 Rot= 1.000000 0.000256 0.000065 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770209409350E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094007 0.000041873 0.000073182 2 1 0.000008557 0.000009422 0.000010279 3 6 0.000133610 0.000067279 0.000191279 4 1 0.000000689 0.000025239 0.000029181 5 6 0.000077756 0.000047310 0.000108952 6 1 0.000003308 0.000008010 0.000017485 7 6 0.000048723 -0.000073962 -0.000063583 8 1 0.000002444 -0.000011896 -0.000009002 9 6 -0.000023506 -0.000062151 -0.000138226 10 6 0.000042602 -0.000076355 -0.000088561 11 6 0.000029708 -0.000144115 -0.000120377 12 1 0.000004264 -0.000000518 -0.000027378 13 1 0.000007499 -0.000032149 -0.000016478 14 6 -0.000097251 -0.000009448 -0.000279763 15 1 0.000005587 -0.000046039 -0.000177854 16 1 -0.000052422 -0.000128380 0.000050295 17 16 -0.000156229 -0.000019085 0.000108087 18 8 0.000093306 0.000096751 0.000414702 19 8 -0.000222651 0.000308213 -0.000082220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414702 RMS 0.000111433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140833113 at pt 188 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 11.15202 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.572606 -1.394646 0.625880 2 1 0 1.419348 -2.376562 1.069568 3 6 0 2.798862 -1.080284 0.038618 4 1 0 3.601871 -1.816086 0.030896 5 6 0 2.996386 0.175244 -0.547510 6 1 0 3.951670 0.415853 -1.010250 7 6 0 1.964443 1.115226 -0.547387 8 1 0 2.119159 2.086546 -1.015934 9 6 0 0.730297 0.812144 0.045554 10 6 0 0.533020 -0.451191 0.636348 11 6 0 -0.792502 -0.779600 1.220103 12 1 0 -0.898269 -1.851100 1.462745 13 1 0 -0.970853 -0.227605 2.161137 14 6 0 -0.357215 1.845379 0.050444 15 1 0 -0.369034 2.405020 1.009882 16 1 0 -0.261905 2.562548 -0.791656 17 16 0 -2.076191 -0.289965 -0.001013 18 8 0 -1.691566 1.335453 -0.089811 19 8 0 -1.786406 -1.013131 -1.233823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088350 0.000000 3 C 1.395494 2.155518 0.000000 4 H 2.156278 2.481206 1.089169 0.000000 5 C 2.422508 3.407888 1.399611 2.160223 0.000000 6 H 3.408045 4.305332 2.160443 2.487549 1.088388 7 C 2.798133 3.886419 2.420727 3.407077 1.395876 8 H 3.887541 4.975780 3.406301 4.304048 2.154535 9 C 2.432321 3.419246 2.803621 3.892782 2.427452 10 C 1.403908 2.163403 2.426331 3.412824 2.803946 11 C 2.514979 2.732257 3.792653 4.668944 4.288572 12 H 2.648380 2.408744 4.036221 4.722571 4.828616 13 H 3.191893 3.394495 4.409410 5.288762 4.820584 14 C 3.814853 4.692502 4.303541 5.392687 3.793881 15 H 4.284261 5.105429 4.808978 5.877435 4.327057 16 H 4.586309 5.539456 4.829894 5.897271 4.046639 17 S 3.863552 4.209373 4.938858 5.879664 5.123096 18 O 4.315145 4.980060 5.100610 6.161757 4.851027 19 O 3.858369 4.176292 4.759023 5.592655 4.975777 6 7 8 9 10 6 H 0.000000 7 C 2.156950 0.000000 8 H 2.479786 1.089466 0.000000 9 C 3.413065 1.402339 2.163284 0.000000 10 C 3.892328 2.429787 3.418477 1.408535 0.000000 11 C 5.376872 3.783535 4.657513 2.496424 1.485136 12 H 5.897176 4.586376 5.545609 3.428341 2.165932 13 H 5.890922 4.213699 4.999725 2.907005 2.153277 14 C 4.662092 2.506117 2.706982 1.500094 2.531805 15 H 5.167804 3.087681 3.224355 2.162339 3.018471 16 H 4.733951 2.666653 2.438513 2.179289 3.428370 17 S 6.152385 4.312750 4.927356 3.015491 2.690762 18 O 5.791285 3.691109 3.992928 2.481451 2.944178 19 O 5.917558 4.366918 4.990883 3.361879 3.032005 11 12 13 14 15 11 C 0.000000 12 H 1.103709 0.000000 13 H 1.105465 1.768829 0.000000 14 C 2.906560 3.993907 3.021397 0.000000 15 H 3.219522 4.312741 2.935693 1.110792 0.000000 16 H 3.936834 4.996756 4.123900 1.110201 1.811582 17 S 1.838130 2.442791 2.429106 2.741755 3.346526 18 O 2.645305 3.632336 2.833610 1.435336 2.025436 19 O 2.657844 2.960144 3.578817 3.444272 4.327460 16 17 18 19 16 H 0.000000 17 S 3.471827 0.000000 18 O 2.010542 1.672664 0.000000 19 O 3.912173 1.458342 2.614116 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9559998 0.7944696 0.6639976 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7065686756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000266 0.000064 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770778523484E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074609 0.000036842 0.000058282 2 1 0.000006522 0.000008088 0.000008077 3 6 0.000106120 0.000055413 0.000157874 4 1 -0.000001046 0.000021532 0.000023798 5 6 0.000061699 0.000042920 0.000093548 6 1 0.000001645 0.000007004 0.000015281 7 6 0.000042583 -0.000061819 -0.000046752 8 1 0.000002446 -0.000009832 -0.000006657 9 6 -0.000023703 -0.000042507 -0.000113271 10 6 0.000035195 -0.000064869 -0.000073185 11 6 0.000024126 -0.000122591 -0.000100958 12 1 0.000003461 0.000001975 -0.000024111 13 1 0.000006527 -0.000028803 -0.000016199 14 6 -0.000109276 0.000001325 -0.000248623 15 1 -0.000001727 -0.000059122 -0.000186956 16 1 -0.000054617 -0.000135675 0.000070451 17 16 -0.000126166 -0.000020369 0.000087933 18 8 0.000132393 0.000101515 0.000362228 19 8 -0.000180791 0.000268973 -0.000060762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362228 RMS 0.000098885 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 = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.177989616 at pt 186 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 11.41775 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.577362 -1.393611 0.629584 2 1 0 1.425426 -2.374475 1.076099 3 6 0 2.805496 -1.077147 0.047701 4 1 0 3.611251 -1.809945 0.046949 5 6 0 3.001309 0.177011 -0.541987 6 1 0 3.957979 0.419587 -1.000817 7 6 0 1.965950 1.112983 -0.550012 8 1 0 2.119624 2.083267 -1.021109 9 6 0 0.729735 0.808129 0.038424 10 6 0 0.534033 -0.453907 0.631994 11 6 0 -0.791107 -0.787001 1.214147 12 1 0 -0.895388 -1.860319 1.449707 13 1 0 -0.967653 -0.241646 2.159597 14 6 0 -0.356908 1.842584 0.034739 15 1 0 -0.355364 2.422642 0.982259 16 1 0 -0.269329 2.541344 -0.823720 17 16 0 -2.079288 -0.290024 0.001793 18 8 0 -1.695018 1.335745 -0.074623 19 8 0 -1.793925 -1.002233 -1.238533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088372 0.000000 3 C 1.395367 2.155286 0.000000 4 H 2.156270 2.481063 1.089144 0.000000 5 C 2.422200 3.407593 1.399638 2.160294 0.000000 6 H 3.407819 4.305135 2.160513 2.487740 1.088387 7 C 2.797402 3.885713 2.420489 3.406888 1.395735 8 H 3.886838 4.975103 3.406022 4.303812 2.154237 9 C 2.432201 3.419024 2.804129 3.893267 2.428011 10 C 1.404131 2.163421 2.426803 3.413267 2.804236 11 C 2.513829 2.729862 3.792141 4.667925 4.289026 12 H 2.646680 2.406267 4.034294 4.720177 4.827194 13 H 3.185132 3.383748 4.403955 5.281023 4.819386 14 C 3.816831 4.695182 4.304160 5.393274 3.792672 15 H 4.292272 5.117846 4.807594 5.875682 4.316647 16 H 4.583255 5.535954 4.827774 5.894971 4.045555 17 S 3.870803 4.216882 4.948009 5.890199 5.130915 18 O 4.319000 4.982677 5.107997 6.169817 4.859689 19 O 3.874095 4.195807 4.776472 5.614338 4.986989 6 7 8 9 10 6 H 0.000000 7 C 2.156896 0.000000 8 H 2.479473 1.089495 0.000000 9 C 3.413582 1.402648 2.163418 0.000000 10 C 3.892617 2.429541 3.418201 1.408318 0.000000 11 C 5.377335 3.784648 4.659094 2.497945 1.485211 12 H 5.895609 4.585483 5.545006 3.428317 2.165616 13 H 5.889591 4.216992 5.005335 2.912478 2.152600 14 C 4.659993 2.503981 2.702952 1.500300 2.534632 15 H 5.152644 3.074339 3.202222 2.162155 3.031212 16 H 4.733217 2.666759 2.440470 2.178406 3.425788 17 S 6.160955 4.317044 4.930487 3.016272 2.693225 18 O 5.801168 3.698419 4.000764 2.484066 2.944627 19 O 5.929796 4.368622 4.988331 3.358108 3.036268 11 12 13 14 15 11 C 0.000000 12 H 1.103800 0.000000 13 H 1.105647 1.768974 0.000000 14 C 2.914490 4.000448 3.038428 0.000000 15 H 3.247376 4.342106 2.976483 1.110974 0.000000 16 H 3.937389 4.993501 4.139187 1.110354 1.811919 17 S 1.837444 2.442110 2.427796 2.741477 3.360325 18 O 2.642733 3.630126 2.830011 1.435056 2.023121 19 O 2.658498 2.961471 3.578897 3.432087 4.327949 16 17 18 19 16 H 0.000000 17 S 3.460357 0.000000 18 O 2.011766 1.672312 0.000000 19 O 3.879871 1.458452 2.613543 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9614240 0.7922302 0.6623656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6364172272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 0.000063 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771269852412E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060006 0.000032533 0.000047032 2 1 0.000005030 0.000006961 0.000006432 3 6 0.000084984 0.000045983 0.000131859 4 1 -0.000002041 0.000018373 0.000019616 5 6 0.000049259 0.000039227 0.000080808 6 1 0.000000397 0.000006147 0.000013457 7 6 0.000036847 -0.000052001 -0.000034101 8 1 0.000002308 -0.000008140 -0.000004909 9 6 -0.000024574 -0.000025664 -0.000093917 10 6 0.000028992 -0.000055450 -0.000061025 11 6 0.000019788 -0.000105398 -0.000085474 12 1 0.000002816 0.000003873 -0.000021437 13 1 0.000005765 -0.000025996 -0.000015935 14 6 -0.000119793 0.000010828 -0.000221985 15 1 -0.000008706 -0.000072814 -0.000196183 16 1 -0.000056521 -0.000142892 0.000090707 17 16 -0.000102862 -0.000020845 0.000071932 18 8 0.000166322 0.000107286 0.000317336 19 8 -0.000148018 0.000237989 -0.000044212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317336 RMS 0.000090269 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219771626 at pt 276 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 11.68347 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.581836 -1.392610 0.633096 2 1 0 1.431111 -2.372485 1.082242 3 6 0 2.811748 -1.074113 0.056413 4 1 0 3.620034 -1.804060 0.062207 5 6 0 3.006038 0.178816 -0.536449 6 1 0 3.964062 0.423347 -0.991396 7 6 0 1.967477 1.110917 -0.552252 8 1 0 2.120236 2.080270 -1.025622 9 6 0 0.729171 0.804235 0.031554 10 6 0 0.534960 -0.456535 0.627786 11 6 0 -0.789792 -0.794348 1.208316 12 1 0 -0.892578 -1.869434 1.436771 13 1 0 -0.964582 -0.255676 2.158125 14 6 0 -0.356850 1.839588 0.018458 15 1 0 -0.342100 2.440817 0.952777 16 1 0 -0.277479 2.518643 -0.856646 17 16 0 -2.082265 -0.290122 0.004607 18 8 0 -1.698070 1.335965 -0.059246 19 8 0 -1.800992 -0.991239 -1.243099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088396 0.000000 3 C 1.395237 2.155052 0.000000 4 H 2.156259 2.480919 1.089119 0.000000 5 C 2.421893 3.407300 1.399667 2.160365 0.000000 6 H 3.407590 4.304938 2.160583 2.487926 1.088385 7 C 2.796679 3.885016 2.420254 3.406699 1.395590 8 H 3.886143 4.974435 3.405748 4.303577 2.153941 9 C 2.432081 3.418802 2.804628 3.893742 2.428559 10 C 1.404355 2.163442 2.427268 3.413705 2.804521 11 C 2.512650 2.727419 3.791601 4.666866 4.289473 12 H 2.644991 2.403805 4.032363 4.717771 4.825778 13 H 3.178455 3.373091 4.398602 5.273430 4.818229 14 C 3.818820 4.697872 4.304778 5.393856 3.791451 15 H 4.301033 5.131170 4.806762 5.874572 4.306329 16 H 4.579769 5.531880 4.825443 5.892424 4.044601 17 S 3.877643 4.223902 4.956682 5.900130 5.138432 18 O 4.322296 4.984713 5.114715 6.177113 4.867787 19 O 3.889053 4.214444 4.793013 5.634893 4.997592 6 7 8 9 10 6 H 0.000000 7 C 2.156839 0.000000 8 H 2.479165 1.089522 0.000000 9 C 3.414091 1.402955 2.163550 0.000000 10 C 3.892901 2.429300 3.417928 1.408102 0.000000 11 C 5.377791 3.785784 4.660704 2.499497 1.485295 12 H 5.894047 4.584607 5.544419 3.428296 2.165319 13 H 5.888300 4.220271 5.010887 2.917964 2.151955 14 C 4.657878 2.501832 2.698886 1.500523 2.537477 15 H 5.137414 3.060700 3.179175 2.162099 3.044585 16 H 4.732768 2.667241 2.443310 2.177485 3.422759 17 S 6.169209 4.321274 4.933675 3.017038 2.695536 18 O 5.810466 3.705392 4.008408 2.486460 2.944740 19 O 5.941402 4.370090 4.985729 3.354131 3.040196 11 12 13 14 15 11 C 0.000000 12 H 1.103887 0.000000 13 H 1.105828 1.769110 0.000000 14 C 2.922468 4.006927 3.055756 0.000000 15 H 3.275976 4.372132 3.018513 1.111146 0.000000 16 H 3.937314 4.989322 4.154251 1.110505 1.812248 17 S 1.836749 2.441450 2.426529 2.740970 3.374200 18 O 2.640060 3.627874 2.826316 1.434763 2.020777 19 O 2.659084 2.962794 3.578961 3.419160 4.327729 16 17 18 19 16 H 0.000000 17 S 3.447923 0.000000 18 O 2.013120 1.672077 0.000000 19 O 3.845739 1.458578 2.613040 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667782 0.7901348 0.6608297 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5733566662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000346 -0.000228 -0.000541 Rot= 1.000000 0.000283 0.000062 -0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771701113101E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049487 0.000029107 0.000038978 2 1 0.000003998 0.000006059 0.000005256 3 6 0.000069666 0.000039092 0.000112535 4 1 -0.000002496 0.000015837 0.000016523 5 6 0.000040262 0.000036272 0.000070995 6 1 -0.000000459 0.000005470 0.000012030 7 6 0.000031784 -0.000044247 -0.000024831 8 1 0.000002099 -0.000006809 -0.000003643 9 6 -0.000025679 -0.000011693 -0.000079868 10 6 0.000024099 -0.000048270 -0.000051885 11 6 0.000016571 -0.000092544 -0.000073907 12 1 0.000002334 0.000005286 -0.000019412 13 1 0.000005214 -0.000023816 -0.000015775 14 6 -0.000128249 0.000018669 -0.000200567 15 1 -0.000015204 -0.000086401 -0.000204524 16 1 -0.000057873 -0.000149173 0.000110001 17 16 -0.000085785 -0.000020635 0.000060075 18 8 0.000194565 0.000113061 0.000279822 19 8 -0.000124335 0.000214738 -0.000031802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279822 RMS 0.000084995 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.262255602 at pt 272 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 11.94920 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.586074 -1.391636 0.636445 2 1 0 1.436472 -2.370582 1.088043 3 6 0 2.817670 -1.071157 0.064796 4 1 0 3.628304 -1.798383 0.076757 5 6 0 3.010590 0.180673 -0.530903 6 1 0 3.969931 0.427149 -0.982003 7 6 0 1.969011 1.109027 -0.554140 8 1 0 2.120957 2.077546 -1.029534 9 6 0 0.728615 0.800449 0.024936 10 6 0 0.535818 -0.459092 0.623711 11 6 0 -0.788547 -0.801650 1.202583 12 1 0 -0.889838 -1.878460 1.423891 13 1 0 -0.961617 -0.269720 2.156707 14 6 0 -0.357044 1.836349 0.001700 15 1 0 -0.329328 2.459290 0.921575 16 1 0 -0.286326 2.494508 -0.890137 17 16 0 -2.085142 -0.290239 0.007437 18 8 0 -1.700684 1.336124 -0.043781 19 8 0 -1.807711 -0.980155 -1.247520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088419 0.000000 3 C 1.395105 2.154820 0.000000 4 H 2.156246 2.480774 1.089095 0.000000 5 C 2.421591 3.407012 1.399697 2.160436 0.000000 6 H 3.407363 4.304742 2.160651 2.488106 1.088383 7 C 2.795971 3.884333 2.420022 3.406511 1.395445 8 H 3.885462 4.973781 3.405481 4.303347 2.153650 9 C 2.431958 3.418581 2.805111 3.894202 2.429092 10 C 1.404577 2.163463 2.427726 3.414136 2.804804 11 C 2.511457 2.724954 3.791041 4.665782 4.289915 12 H 2.643333 2.401394 4.030446 4.715378 4.824374 13 H 3.171849 3.362512 4.393336 5.265964 4.817108 14 C 3.820798 4.700543 4.305390 5.394433 3.790236 15 H 4.310417 5.145233 4.806425 5.874040 4.296142 16 H 4.575855 5.527235 4.822930 5.889662 4.043827 17 S 3.884141 4.230520 4.964946 5.909549 5.145683 18 O 4.325062 4.986225 5.120773 6.183670 4.875291 19 O 3.903385 4.232359 4.808805 5.654508 5.007703 6 7 8 9 10 6 H 0.000000 7 C 2.156781 0.000000 8 H 2.478866 1.089548 0.000000 9 C 3.414587 1.403257 2.163677 0.000000 10 C 3.893182 2.429068 3.417663 1.407887 0.000000 11 C 5.378240 3.786937 4.662331 2.501071 1.485389 12 H 5.892496 4.583744 5.543840 3.428268 2.165038 13 H 5.887044 4.223532 5.016379 2.923456 2.151338 14 C 4.655774 2.499698 2.694830 1.500762 2.540305 15 H 5.122190 3.046852 3.155385 2.162165 3.058456 16 H 4.732667 2.668144 2.447100 2.176533 3.419270 17 S 6.177179 4.325445 4.936900 3.017803 2.697728 18 O 5.819138 3.711968 4.015764 2.488607 2.944536 19 O 5.952491 4.371395 4.983121 3.350022 3.043869 11 12 13 14 15 11 C 0.000000 12 H 1.103973 0.000000 13 H 1.106009 1.769241 0.000000 14 C 2.930419 4.013266 3.073287 0.000000 15 H 3.305083 4.402563 3.061509 1.111303 0.000000 16 H 3.936541 4.984155 4.168961 1.110651 1.812565 17 S 1.836049 2.440807 2.425302 2.740206 3.387985 18 O 2.637327 3.625615 2.822606 1.434455 2.018423 19 O 2.659617 2.964098 3.579015 3.405537 4.326705 16 17 18 19 16 H 0.000000 17 S 3.434559 0.000000 18 O 2.014592 1.671971 0.000000 19 O 3.809937 1.458721 2.612584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720787 0.7881657 0.6593799 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5168190491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method3\rotateda_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= 0.000322 -0.000240 -0.000569 Rot= 1.000000 0.000290 0.000062 -0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772088755302E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042448 0.000026507 0.000033415 2 1 0.000003335 0.000005365 0.000004447 3 6 0.000059190 0.000034424 0.000099077 4 1 -0.000002589 0.000013911 0.000014360 5 6 0.000034293 0.000034311 0.000064144 6 1 -0.000000989 0.000004988 0.000011019 7 6 0.000027770 -0.000038284 -0.000018098 8 1 0.000001880 -0.000005787 -0.000002739 9 6 -0.000026772 -0.000000656 -0.000070505 10 6 0.000020420 -0.000043102 -0.000045520 11 6 0.000014304 -0.000083751 -0.000065959 12 1 0.000002005 0.000006346 -0.000018031 13 1 0.000004861 -0.000022297 -0.000015801 14 6 -0.000134367 0.000024540 -0.000184891 15 1 -0.000021084 -0.000099187 -0.000211208 16 1 -0.000058513 -0.000153893 0.000127360 17 16 -0.000074138 -0.000019895 0.000052278 18 8 0.000216887 0.000118014 0.000249406 19 8 -0.000108942 0.000198446 -0.000022754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249406 RMS 0.000082205 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 = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.300795874 at pt 359 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 12.21493 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001396 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00017 0.26569 3 -0.00080 0.53132 4 -0.00205 0.79699 5 -0.00414 1.06269 6 -0.00719 1.32840 7 -0.01123 1.59413 8 -0.01618 1.85986 9 -0.02182 2.12559 10 -0.02788 2.39132 11 -0.03408 2.65705 12 -0.04011 2.92277 13 -0.04568 3.18843 14 -0.05051 3.45397 15 -0.05442 3.71915 16 -0.05739 3.98368 17 -0.05961 4.24800 18 -0.06130 4.51250 19 -0.06261 4.77703 20 -0.06369 5.04195 21 -0.06461 5.30725 22 -0.06542 5.57271 23 -0.06613 5.83824 24 -0.06676 6.10379 25 -0.06732 6.36936 26 -0.06783 6.63494 27 -0.06828 6.90055 28 -0.06869 7.16618 29 -0.06907 7.43183 30 -0.06940 7.69751 31 -0.06971 7.96320 32 -0.06999 8.22891 33 -0.07024 8.49463 34 -0.07047 8.76036 35 -0.07067 9.02609 36 -0.07085 9.29184 37 -0.07101 9.55758 38 -0.07115 9.82333 39 -0.07127 10.08908 40 -0.07138 10.35482 41 -0.07147 10.62056 42 -0.07155 10.88629 43 -0.07161 11.15202 44 -0.07167 11.41775 45 -0.07172 11.68347 46 -0.07176 11.94920 47 -0.07180 12.21493 -------------------------------------------------------------------------- Total number of points: 46 Total number of gradient calculations: 47 Total number of Hessian calculations: 47 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.586074 -1.391636 0.636445 2 1 0 1.436472 -2.370582 1.088043 3 6 0 2.817670 -1.071157 0.064796 4 1 0 3.628304 -1.798383 0.076757 5 6 0 3.010590 0.180673 -0.530903 6 1 0 3.969931 0.427149 -0.982003 7 6 0 1.969011 1.109027 -0.554140 8 1 0 2.120957 2.077546 -1.029534 9 6 0 0.728615 0.800449 0.024936 10 6 0 0.535818 -0.459092 0.623711 11 6 0 -0.788547 -0.801650 1.202583 12 1 0 -0.889838 -1.878460 1.423891 13 1 0 -0.961617 -0.269720 2.156707 14 6 0 -0.357044 1.836349 0.001700 15 1 0 -0.329328 2.459290 0.921575 16 1 0 -0.286326 2.494508 -0.890137 17 16 0 -2.085142 -0.290239 0.007437 18 8 0 -1.700684 1.336124 -0.043781 19 8 0 -1.807711 -0.980155 -1.247520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088419 0.000000 3 C 1.395105 2.154820 0.000000 4 H 2.156246 2.480774 1.089095 0.000000 5 C 2.421591 3.407012 1.399697 2.160436 0.000000 6 H 3.407363 4.304742 2.160651 2.488106 1.088383 7 C 2.795971 3.884333 2.420022 3.406511 1.395445 8 H 3.885462 4.973781 3.405481 4.303347 2.153650 9 C 2.431958 3.418581 2.805111 3.894202 2.429092 10 C 1.404577 2.163463 2.427726 3.414136 2.804804 11 C 2.511457 2.724954 3.791041 4.665782 4.289915 12 H 2.643333 2.401394 4.030446 4.715378 4.824374 13 H 3.171849 3.362512 4.393336 5.265964 4.817108 14 C 3.820798 4.700543 4.305390 5.394433 3.790236 15 H 4.310417 5.145233 4.806425 5.874040 4.296142 16 H 4.575855 5.527235 4.822930 5.889662 4.043827 17 S 3.884141 4.230520 4.964946 5.909549 5.145683 18 O 4.325062 4.986225 5.120773 6.183670 4.875291 19 O 3.903385 4.232359 4.808805 5.654508 5.007703 6 7 8 9 10 6 H 0.000000 7 C 2.156781 0.000000 8 H 2.478866 1.089548 0.000000 9 C 3.414587 1.403257 2.163677 0.000000 10 C 3.893182 2.429068 3.417663 1.407887 0.000000 11 C 5.378240 3.786937 4.662331 2.501071 1.485389 12 H 5.892496 4.583744 5.543840 3.428268 2.165038 13 H 5.887044 4.223532 5.016379 2.923456 2.151338 14 C 4.655774 2.499698 2.694830 1.500762 2.540305 15 H 5.122190 3.046852 3.155385 2.162165 3.058456 16 H 4.732667 2.668144 2.447100 2.176533 3.419270 17 S 6.177179 4.325445 4.936900 3.017803 2.697728 18 O 5.819138 3.711968 4.015764 2.488607 2.944536 19 O 5.952491 4.371395 4.983121 3.350022 3.043869 11 12 13 14 15 11 C 0.000000 12 H 1.103973 0.000000 13 H 1.106009 1.769241 0.000000 14 C 2.930419 4.013266 3.073287 0.000000 15 H 3.305083 4.402563 3.061509 1.111303 0.000000 16 H 3.936541 4.984155 4.168961 1.110651 1.812565 17 S 1.836049 2.440807 2.425302 2.740206 3.387985 18 O 2.637327 3.625615 2.822606 1.434455 2.018423 19 O 2.659617 2.964098 3.579015 3.405537 4.326705 16 17 18 19 16 H 0.000000 17 S 3.434559 0.000000 18 O 2.014592 1.671971 0.000000 19 O 3.809937 1.458721 2.612584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720787 0.7881657 0.6593799 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78447 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60553 -0.57990 -0.56725 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.194253 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846204 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.111149 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854430 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164448 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850090 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.125195 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852885 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.111328 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.899500 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.609072 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810779 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.807119 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.010966 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.860760 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853551 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.777252 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.585866 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.675152 Mulliken charges: 1 1 C -0.194253 2 H 0.153796 3 C -0.111149 4 H 0.145570 5 C -0.164448 6 H 0.149910 7 C -0.125195 8 H 0.147115 9 C -0.111328 10 C 0.100500 11 C -0.609072 12 H 0.189221 13 H 0.192881 14 C -0.010966 15 H 0.139240 16 H 0.146449 17 S 1.222748 18 O -0.585866 19 O -0.675152 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040457 3 C 0.034420 5 C -0.014538 7 C 0.021920 9 C -0.111328 10 C 0.100500 11 C -0.226970 14 C 0.274723 17 S 1.222748 18 O -0.585866 19 O -0.675152 APT charges: 1 1 C -0.194253 2 H 0.153796 3 C -0.111149 4 H 0.145570 5 C -0.164448 6 H 0.149910 7 C -0.125195 8 H 0.147115 9 C -0.111328 10 C 0.100500 11 C -0.609072 12 H 0.189221 13 H 0.192881 14 C -0.010966 15 H 0.139240 16 H 0.146449 17 S 1.222748 18 O -0.585866 19 O -0.675152 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040457 3 C 0.034420 5 C -0.014538 7 C 0.021920 9 C -0.111328 10 C 0.100500 11 C -0.226970 14 C 0.274723 17 S 1.222748 18 O -0.585866 19 O -0.675152 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7462 Y= 0.9016 Z= 3.7644 Tot= 3.9421 N-N= 3.445168190491D+02 E-N=-6.173556413995D+02 KE=-3.445379523346D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.260 -2.018 97.431 -11.230 -8.921 52.369 This type of calculation cannot be archived. QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 2 minutes 20.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 10 19:33:08 2018.