Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5776. 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\cheloatt6_f rzoptPM6_opt+freqPM6_IRCPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=300,recorrect=never,calcall,phase=(14,17)) 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=14,102=17,131=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=14,102=17,131=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=14,102=17,131=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; -------------------------------------- cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6 -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.80162 -1.4136 -0.05876 H -1.78381 -2.50334 -0.05888 C -2.85284 -0.72405 0.44645 H -3.71956 -1.23191 0.86829 C -2.85292 0.72394 0.4464 H -3.71972 1.23174 0.86815 C -1.80174 1.41357 -0.05881 H -1.78405 2.50331 -0.05902 C -0.6561 0.72993 -0.64521 C -0.65607 -0.72989 -0.64525 C 0.48521 -1.41307 -0.99087 H 1.17751 -1.092 -1.76339 H 0.60172 -2.46542 -0.7584 C 0.48519 1.41319 -0.99066 H 0.60165 2.46551 -0.75804 H 1.17754 1.09227 -1.76321 S 1.81076 0. 0.37048 O 1.42212 -0.00001 1.74034 O 3.12562 -0.00002 -0.18071 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 -1.801617 -1.413598 -0.058756 2 1 0 -1.783810 -2.503343 -0.058877 3 6 0 -2.852840 -0.724045 0.446447 4 1 0 -3.719562 -1.231908 0.868292 5 6 0 -2.852915 0.723940 0.446396 6 1 0 -3.719715 1.231743 0.868152 7 6 0 -1.801739 1.413566 -0.058807 8 1 0 -1.784048 2.503313 -0.059017 9 6 0 -0.656100 0.729928 -0.645207 10 6 0 -0.656069 -0.729885 -0.645251 11 6 0 0.485211 -1.413072 -0.990865 12 1 0 1.177511 -1.092003 -1.763392 13 1 0 0.601721 -2.465424 -0.758403 14 6 0 0.485193 1.413185 -0.990656 15 1 0 0.601648 2.465509 -0.758040 16 1 0 1.177535 1.092272 -1.763206 17 16 0 1.810755 -0.000001 0.370475 18 8 0 1.422115 -0.000010 1.740343 19 8 0 3.125623 -0.000024 -0.180707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089890 0.000000 3 C 1.354911 2.136370 0.000000 4 H 2.137976 2.494659 1.089534 0.000000 5 C 2.435051 3.437098 1.447985 2.180462 0.000000 6 H 3.396482 4.307897 2.180462 2.463651 1.089534 7 C 2.827164 3.916950 2.435051 3.396482 1.354911 8 H 3.916950 5.006656 3.437099 4.307899 2.136372 9 C 2.500168 3.474126 2.851563 3.940086 2.453086 10 C 1.457299 2.181923 2.453088 3.453669 2.851567 11 C 2.469496 2.684353 3.699082 4.601022 4.216115 12 H 3.447377 3.696847 4.611129 5.561174 4.942180 13 H 2.715120 2.486269 4.051920 4.779245 4.853668 14 C 3.753484 4.621231 4.216098 5.303977 3.699073 15 H 4.616509 5.555963 4.853610 5.915125 4.051880 16 H 4.249692 4.960116 4.942216 6.025625 4.611132 17 S 3.902785 4.401359 4.720077 5.687690 4.720135 18 O 3.953155 4.447676 4.524780 5.358627 4.524852 19 O 5.127451 5.512167 6.054713 7.033811 6.054775 6 7 8 9 10 6 H 0.000000 7 C 2.137977 0.000000 8 H 2.494662 1.089891 0.000000 9 C 3.453666 1.457297 2.181921 0.000000 10 C 3.940089 2.500172 3.474130 1.459813 0.000000 11 C 5.303998 3.753499 4.621250 2.452452 1.374305 12 H 6.025582 4.249637 4.960043 2.816363 2.177931 13 H 5.915195 4.616559 5.556022 3.435870 2.146377 14 C 4.601015 2.469494 2.684359 1.374309 2.452454 15 H 4.779211 2.715102 2.486284 2.146370 3.435857 16 H 5.561165 3.447358 3.696792 2.177942 2.816413 17 S 5.687792 3.902892 4.401551 2.765824 2.765800 18 O 5.358764 3.953274 4.447899 3.246943 3.246941 19 O 7.033918 5.127572 5.512384 3.879435 3.879393 11 12 13 14 15 11 C 0.000000 12 H 1.085893 0.000000 13 H 1.084001 1.796614 0.000000 14 C 2.826257 2.711529 3.887303 0.000000 15 H 3.887307 3.741423 4.930933 1.084001 0.000000 16 H 2.711563 2.184275 3.741442 1.085890 1.796604 17 S 2.367928 2.479285 2.968912 2.367887 2.968876 18 O 3.214659 3.678103 3.604864 3.214545 3.604701 19 O 3.102392 2.737234 3.575194 3.102426 3.575278 16 17 18 19 16 H 0.000000 17 S 2.479238 0.000000 18 O 3.678010 1.423931 0.000000 19 O 2.737236 1.425721 2.567562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0053326 0.7011104 0.6546350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7124248897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400174174371E-02 A.U. after 22 cycles NFock= 21 Conv=0.39D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=9.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.04D-08 Max=8.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.32D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03168 -0.99732 Alpha occ. eigenvalues -- -0.91014 -0.85898 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60119 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51226 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43515 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16993 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29293 Alpha virt. eigenvalues -- 0.30122 0.30210 0.33741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172161 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.844514 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.125520 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125515 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849774 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 4.172167 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844514 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.948815 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.948828 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412640 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824292 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 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412658 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834115 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824292 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659457 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643930 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 6.672920 Mulliken charges: 1 1 C -0.172161 2 H 0.155486 3 C -0.125520 4 H 0.150227 5 C -0.125515 6 H 0.150226 7 C -0.172167 8 H 0.155486 9 C 0.051185 10 C 0.051172 11 C -0.412640 12 H 0.175708 13 H 0.165884 14 C -0.412658 15 H 0.165885 16 H 0.175708 17 S 1.340543 18 O -0.643930 19 O -0.672920 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016675 3 C 0.024707 5 C 0.024711 7 C -0.016681 9 C 0.051185 10 C 0.051172 11 C -0.071048 14 C -0.071065 17 S 1.340543 18 O -0.643930 19 O -0.672920 APT charges: 1 1 C -0.172161 2 H 0.155486 3 C -0.125520 4 H 0.150227 5 C -0.125515 6 H 0.150226 7 C -0.172167 8 H 0.155486 9 C 0.051185 10 C 0.051172 11 C -0.412640 12 H 0.175708 13 H 0.165884 14 C -0.412658 15 H 0.165885 16 H 0.175708 17 S 1.340543 18 O -0.643930 19 O -0.672920 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016675 3 C 0.024707 5 C 0.024711 7 C -0.016681 9 C 0.051185 10 C 0.051172 11 C -0.071048 14 C -0.071065 17 S 1.340543 18 O -0.643930 19 O -0.672920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2225 Y= 0.0001 Z= -1.9523 Tot= 3.7677 N-N= 3.377124248897D+02 E-N=-6.035235964352D+02 KE=-3.434128495489D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.074 -0.001 83.340 -27.268 0.001 56.613 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006402 -0.000002522 -0.000004038 2 1 -0.000000481 -0.000000203 -0.000000560 3 6 -0.000005077 0.000006630 0.000003244 4 1 -0.000000019 0.000000003 -0.000000446 5 6 -0.000005376 -0.000006239 0.000001885 6 1 0.000000170 0.000000070 0.000000272 7 6 0.000005808 0.000001827 -0.000002316 8 1 -0.000000018 0.000000015 0.000000701 9 6 0.000002675 0.000011852 -0.000000624 10 6 0.000001306 -0.000011344 -0.000001240 11 6 0.000002330 0.000003897 0.000015393 12 1 -0.000000494 -0.000006053 -0.000004162 13 1 -0.000000560 -0.000000270 -0.000001700 14 6 0.000001044 -0.000003022 0.000012644 15 1 -0.000000915 0.000001506 -0.000002192 16 1 0.000000193 0.000004115 -0.000004739 17 16 -0.000006372 -0.000000249 -0.000015798 18 8 -0.000002744 -0.000000663 -0.000000524 19 8 0.000002128 0.000000651 0.000004201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015798 RMS 0.000004943 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: 14 17 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.846376 -1.414276 -0.077502 2 1 0 -1.828291 -2.504153 -0.077773 3 6 0 -2.895990 -0.725231 0.426634 4 1 0 -3.763560 -1.231500 0.848735 5 6 0 -2.896065 0.725128 0.426583 6 1 0 -3.763713 1.231337 0.848595 7 6 0 -1.846499 1.414246 -0.077553 8 1 0 -1.828531 2.504126 -0.077915 9 6 0 -0.697506 0.732730 -0.667214 10 6 0 -0.697475 -0.732684 -0.667258 11 6 0 0.429345 -1.421761 -1.023601 12 1 0 1.142217 -1.089029 -1.772513 13 1 0 0.543972 -2.475754 -0.798415 14 6 0 0.429326 1.421878 -1.023390 15 1 0 0.543898 2.475844 -0.798053 16 1 0 1.142244 1.089297 -1.772322 17 16 0 1.775454 -0.000001 0.359269 18 8 0 1.377517 -0.000009 1.724305 19 8 0 3.084077 -0.000023 -0.202518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090027 0.000000 3 C 1.353006 2.135175 0.000000 4 H 2.137034 2.494660 1.089566 0.000000 5 C 2.435775 3.438426 1.450359 2.181548 0.000000 6 H 3.396043 4.307889 2.181548 2.462837 1.089566 7 C 2.828522 3.918442 2.435775 3.396043 1.353007 8 H 3.918443 5.008279 3.438428 4.307890 2.135177 9 C 2.505453 3.479012 2.855781 3.944234 2.455629 10 C 1.460258 2.182737 2.455631 3.456578 2.855785 11 C 2.464561 2.676393 3.694075 4.595899 4.215509 12 H 3.451164 3.701167 4.612560 5.563980 4.943168 13 H 2.712971 2.479468 4.049495 4.776620 4.855937 14 C 3.757299 4.626527 4.215493 5.303354 3.694065 15 H 4.622298 5.562954 4.855880 5.916967 4.049455 16 H 4.251134 4.960691 4.943202 6.026852 4.612564 17 S 3.912620 4.410076 4.727884 5.695335 4.727942 18 O 3.954763 4.449206 4.524683 5.358532 4.524755 19 O 5.130800 5.515214 6.056646 7.036462 6.056708 6 7 8 9 10 6 H 0.000000 7 C 2.137035 0.000000 8 H 2.494663 1.090028 0.000000 9 C 3.456575 1.460256 2.182735 0.000000 10 C 3.944237 2.505458 3.479016 1.465414 0.000000 11 C 5.303374 3.757314 4.626544 2.457364 1.368038 12 H 6.026811 4.251082 4.960621 2.815150 2.175554 13 H 5.917036 4.622347 5.563011 3.442796 2.143987 14 C 4.595891 2.464558 2.676397 1.368042 2.457366 15 H 4.776585 2.712952 2.479479 2.143980 3.442785 16 H 5.563973 3.451147 3.701115 2.175565 2.815199 17 S 5.695438 3.912730 4.410271 2.775985 2.775961 18 O 5.358668 3.954882 4.449430 3.249921 3.249920 19 O 7.036570 5.130921 5.515433 3.879850 3.879808 11 12 13 14 15 11 C 0.000000 12 H 1.086170 0.000000 13 H 1.083858 1.797156 0.000000 14 C 2.843640 2.715521 3.905802 0.000000 15 H 3.905806 3.743779 4.951598 1.083858 0.000000 16 H 2.715552 2.178326 3.743796 1.086167 1.797145 17 S 2.397028 2.476180 2.997688 2.396987 2.997655 18 O 3.235954 3.670023 3.631560 3.235840 3.631399 19 O 3.121397 2.724269 3.596731 3.121432 3.596817 16 17 18 19 16 H 0.000000 17 S 2.476127 0.000000 18 O 3.669924 1.421857 0.000000 19 O 2.724265 1.424113 2.573907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899666 0.6992387 0.6531717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4185154457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.082443 0.000002 -0.038157 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.377015352564E-02 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.72D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.30D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.14D-09 Max=2.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020909 -0.000138022 0.000073238 2 1 -0.000014671 -0.000010800 0.000024515 3 6 -0.000067014 0.000035860 0.000120340 4 1 -0.000000591 0.000009421 0.000013270 5 6 -0.000067391 -0.000035518 0.000118959 6 1 -0.000000413 -0.000009357 0.000013984 7 6 0.000020110 0.000137340 0.000074841 8 1 -0.000014239 0.000010613 0.000025747 9 6 -0.000163499 0.000141987 -0.000142949 10 6 -0.000164806 -0.000141449 -0.000143564 11 6 -0.001469163 -0.001536496 -0.002344724 12 1 -0.000087072 -0.000114326 0.000228938 13 1 -0.000260155 -0.000147026 -0.000380511 14 6 -0.001470418 0.001537795 -0.002347214 15 1 -0.000260513 0.000148300 -0.000381038 16 1 -0.000086404 0.000112363 0.000228512 17 16 0.003902013 -0.000000655 0.004232661 18 8 -0.000249996 -0.000000578 0.000982762 19 8 0.000433313 0.000000549 -0.000397766 ------------------------------------------------------------------- Cartesian Forces: Max 0.004232661 RMS 0.000985961 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 = 0.000004607 at pt 24 Maximum DWI gradient std dev = 0.055924224 at pt 20 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.24428 # 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 -1.847372 -1.414815 -0.076484 2 1 0 -1.829165 -2.504787 -0.076380 3 6 0 -2.895812 -0.726008 0.427086 4 1 0 -3.763798 -1.231156 0.849704 5 6 0 -2.895886 0.725903 0.427040 6 1 0 -3.763943 1.230990 0.849588 7 6 0 -1.847490 1.414785 -0.076520 8 1 0 -1.829387 2.504759 -0.076470 9 6 0 -0.696185 0.734892 -0.668789 10 6 0 -0.696155 -0.734842 -0.668833 11 6 0 0.417850 -1.430080 -1.036612 12 1 0 1.147570 -1.088528 -1.764363 13 1 0 0.527440 -2.486579 -0.821540 14 6 0 0.417824 1.430201 -1.036427 15 1 0 0.527359 2.486683 -0.821240 16 1 0 1.147594 1.088757 -1.764180 17 16 0 1.783956 -0.000002 0.368520 18 8 0 1.376526 -0.000013 1.728773 19 8 0 3.086116 -0.000020 -0.204203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090125 0.000000 3 C 1.351764 2.134308 0.000000 4 H 2.136410 2.494509 1.089578 0.000000 5 C 2.436307 3.439286 1.451911 2.182200 0.000000 6 H 3.395753 4.307762 2.182200 2.462146 1.089578 7 C 2.829599 3.919615 2.436307 3.395752 1.351764 8 H 3.919615 5.009547 3.439286 4.307761 2.134308 9 C 2.509441 3.482831 2.858938 3.947330 2.457561 10 C 1.462375 2.183443 2.457562 3.458717 2.858939 11 C 2.460347 2.669479 3.690323 4.591725 4.215613 12 H 3.453270 3.703516 4.613329 5.565539 4.944082 13 H 2.709892 2.471676 4.046892 4.773245 4.857794 14 C 3.761212 4.631931 4.215601 5.303421 3.690318 15 H 4.627709 5.569811 4.857756 5.918480 4.046870 16 H 4.252765 4.962190 4.944103 6.027948 4.613333 17 S 3.922533 4.418884 4.736111 5.703057 4.736169 18 O 3.956531 4.450722 4.524857 5.358303 4.524928 19 O 5.133932 5.518169 6.058799 7.039016 6.058860 6 7 8 9 10 6 H 0.000000 7 C 2.136410 0.000000 8 H 2.494510 1.090125 0.000000 9 C 3.458716 1.462374 2.183441 0.000000 10 C 3.947331 2.509442 3.482832 1.469734 0.000000 11 C 5.303436 3.761223 4.631944 2.462412 1.363680 12 H 6.027923 4.252737 4.962153 2.815062 2.173614 13 H 5.918526 4.627741 5.569849 3.449416 2.142215 14 C 4.591722 2.460347 2.669485 1.363682 2.462414 15 H 4.773227 2.709886 2.471691 2.142212 3.449411 16 H 5.565537 3.453262 3.703490 2.173620 2.815085 17 S 5.703153 3.922638 4.419060 2.786966 2.786941 18 O 5.358428 3.956642 4.450917 3.253386 3.253382 19 O 7.039117 5.134047 5.518369 3.880945 3.880904 11 12 13 14 15 11 C 0.000000 12 H 1.085713 0.000000 13 H 1.083723 1.796670 0.000000 14 C 2.860281 2.721472 3.924201 0.000000 15 H 3.924208 3.749170 4.973262 1.083724 0.000000 16 H 2.721475 2.177285 3.749159 1.085713 1.796670 17 S 2.426060 2.477714 3.029545 2.426041 3.029550 18 O 3.257531 3.665963 3.661702 3.257445 3.661599 19 O 3.139685 2.716047 3.620899 3.139731 3.621003 16 17 18 19 16 H 0.000000 17 S 2.477653 0.000000 18 O 3.665863 1.419960 0.000000 19 O 2.716032 1.422544 2.580522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745593 0.6972103 0.6516885 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1099496964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000258 0.000000 -0.000268 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318388120718E-02 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.92D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.22D-08 Max=6.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141710 -0.000159770 0.000195140 2 1 -0.000020861 -0.000013871 0.000035688 3 6 -0.000024270 -0.000084173 0.000163278 4 1 -0.000002457 0.000010693 0.000024642 5 6 -0.000023877 0.000084027 0.000164359 6 1 -0.000002389 -0.000010722 0.000024803 7 6 -0.000141207 0.000159875 0.000196565 8 1 -0.000020792 0.000013872 0.000035907 9 6 0.000053710 0.000358326 -0.000336627 10 6 0.000053885 -0.000357801 -0.000336310 11 6 -0.002753349 -0.002283875 -0.003669800 12 1 -0.000010713 -0.000081952 0.000244614 13 1 -0.000407709 -0.000216889 -0.000586375 14 6 -0.002753998 0.002284259 -0.003672121 15 1 -0.000407782 0.000216787 -0.000586802 16 1 -0.000010989 0.000081984 0.000244701 17 16 0.006241030 -0.000000643 0.006815970 18 8 -0.000339408 -0.000000504 0.001648292 19 8 0.000712883 0.000000376 -0.000605924 ------------------------------------------------------------------- Cartesian Forces: Max 0.006815970 RMS 0.001587481 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 = 0.000003106 at pt 14 Maximum DWI gradient std dev = 0.030368082 at pt 12 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.48854 # 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 -1.848292 -1.415261 -0.075598 2 1 0 -1.829966 -2.505312 -0.074925 3 6 0 -2.895711 -0.726636 0.427620 4 1 0 -3.763936 -1.230841 0.850884 5 6 0 -2.895784 0.726531 0.427577 6 1 0 -3.764078 1.230674 0.850775 7 6 0 -1.848410 1.415232 -0.075630 8 1 0 -1.830186 2.505284 -0.075008 9 6 0 -0.695217 0.736713 -0.670289 10 6 0 -0.695185 -0.736661 -0.670333 11 6 0 0.406693 -1.437994 -1.049818 12 1 0 1.151633 -1.088820 -1.757683 13 1 0 0.510013 -2.497218 -0.846078 14 6 0 0.406665 1.438116 -1.049639 15 1 0 0.509930 2.497325 -0.845791 16 1 0 1.151655 1.089046 -1.757502 17 16 0 1.792534 -0.000003 0.377926 18 8 0 1.375677 -0.000014 1.733457 19 8 0 3.088138 -0.000019 -0.205835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090205 0.000000 3 C 1.350748 2.133554 0.000000 4 H 2.135900 2.494321 1.089583 0.000000 5 C 2.436739 3.439954 1.453167 2.182700 0.000000 6 H 3.395493 4.307586 2.182701 2.461515 1.089583 7 C 2.830493 3.920587 2.436739 3.395492 1.350747 8 H 3.920587 5.010596 3.439954 4.307586 2.133554 9 C 2.512814 3.486092 2.861637 3.949971 2.459250 10 C 1.464194 2.184116 2.459250 3.460570 2.861638 11 C 2.456538 2.663124 3.687102 4.587998 4.215948 12 H 3.454783 3.705139 4.613861 5.566651 4.944941 13 H 2.706635 2.463787 4.044283 4.769699 4.859445 14 C 3.765016 4.637155 4.215937 5.303699 3.687097 15 H 4.632790 5.576354 4.859412 5.919785 4.044263 16 H 4.254414 4.963924 4.944960 6.028979 4.613865 17 S 3.932462 4.427658 4.744482 5.710780 4.744538 18 O 3.958483 4.452293 4.525256 5.358124 4.525325 19 O 5.136946 5.520994 6.060997 7.041484 6.061056 6 7 8 9 10 6 H 0.000000 7 C 2.135900 0.000000 8 H 2.494322 1.090205 0.000000 9 C 3.460569 1.464193 2.184115 0.000000 10 C 3.949972 2.512815 3.486093 1.473374 0.000000 11 C 5.303712 3.765026 4.637167 2.467305 1.360151 12 H 6.028956 4.254389 4.963891 2.815288 2.171884 13 H 5.919826 4.632819 5.576388 3.455689 2.140783 14 C 4.587995 2.456538 2.663129 1.360153 2.467306 15 H 4.769683 2.706629 2.463800 2.140779 3.455685 16 H 5.566650 3.454776 3.705117 2.171890 2.815309 17 S 5.710875 3.932566 4.427834 2.798287 2.798260 18 O 5.358246 3.958592 4.452484 3.257201 3.257196 19 O 7.041583 5.137060 5.521192 3.882301 3.882259 11 12 13 14 15 11 C 0.000000 12 H 1.085325 0.000000 13 H 1.083578 1.796186 0.000000 14 C 2.876109 2.727949 3.941950 0.000000 15 H 3.941956 3.755498 4.994544 1.083579 0.000000 16 H 2.727951 2.177866 3.755488 1.085325 1.796185 17 S 2.454959 2.481351 3.062537 2.454946 3.062549 18 O 3.279228 3.663843 3.693157 3.279150 3.693066 19 O 3.157566 2.709939 3.645908 3.157615 3.646016 16 17 18 19 16 H 0.000000 17 S 2.481291 0.000000 18 O 3.663745 1.418180 0.000000 19 O 2.709926 1.421044 2.587156 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9593335 0.6951022 0.6502164 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7979466862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238370981725E-02 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208377 -0.000147222 0.000220849 2 1 -0.000022992 -0.000012948 0.000043001 3 6 -0.000028061 -0.000103843 0.000215975 4 1 -0.000000837 0.000010499 0.000036329 5 6 -0.000027704 0.000103737 0.000216961 6 1 -0.000000764 -0.000010520 0.000036511 7 6 -0.000208039 0.000147289 0.000222029 8 1 -0.000022932 0.000012953 0.000043208 9 6 0.000081230 0.000411820 -0.000428983 10 6 0.000081433 -0.000411469 -0.000428722 11 6 -0.003400930 -0.002602021 -0.004496850 12 1 -0.000007625 -0.000090076 0.000218151 13 1 -0.000514521 -0.000253044 -0.000738771 14 6 -0.003401614 0.002602581 -0.004498697 15 1 -0.000514582 0.000253116 -0.000739126 16 1 -0.000007688 0.000089975 0.000218136 17 16 0.007665970 -0.000000685 0.008430570 18 8 -0.000338608 -0.000000445 0.002125688 19 8 0.000876640 0.000000303 -0.000696260 ------------------------------------------------------------------- Cartesian Forces: Max 0.008430570 RMS 0.001945771 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 = 0.000002229 at pt 67 Maximum DWI gradient std dev = 0.016409811 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 0.73283 # 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 -1.849157 -1.415597 -0.074850 2 1 0 -1.830707 -2.505709 -0.073454 3 6 0 -2.895689 -0.727125 0.428249 4 1 0 -3.763970 -1.230572 0.852293 5 6 0 -2.895761 0.727020 0.428210 6 1 0 -3.764109 1.230405 0.852190 7 6 0 -1.849274 1.415568 -0.074879 8 1 0 -1.830924 2.505681 -0.073531 9 6 0 -0.694583 0.738217 -0.671745 10 6 0 -0.694551 -0.738164 -0.671788 11 6 0 0.395849 -1.445396 -1.063231 12 1 0 1.154286 -1.089838 -1.752735 13 1 0 0.491810 -2.507488 -0.871914 14 6 0 0.395819 1.445520 -1.063057 15 1 0 0.491725 2.507599 -0.871637 16 1 0 1.154307 1.090061 -1.752555 17 16 0 1.801177 -0.000004 0.387478 18 8 0 1.375022 -0.000015 1.738390 19 8 0 3.090159 -0.000018 -0.207350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090269 0.000000 3 C 1.349938 2.132899 0.000000 4 H 2.135494 2.494091 1.089580 0.000000 5 C 2.437059 3.440428 1.454145 2.183071 0.000000 6 H 3.395257 4.307367 2.183071 2.460976 1.089580 7 C 2.831165 3.921321 2.437058 3.395256 1.349937 8 H 3.921321 5.011391 3.440428 4.307366 2.132899 9 C 2.515599 3.488809 2.863927 3.952209 2.460733 10 C 1.465730 2.184735 2.460734 3.462170 2.863928 11 C 2.453128 2.657343 3.684379 4.584700 4.216454 12 H 3.455732 3.706057 4.614168 5.567335 4.945743 13 H 2.703269 2.455937 4.041691 4.766033 4.860864 14 C 3.768616 4.642084 4.216445 5.304138 3.684375 15 H 4.637464 5.582477 4.860835 5.920878 4.041673 16 H 4.256033 4.965808 4.945760 6.029927 4.614172 17 S 3.942410 4.436395 4.752990 5.718497 4.753046 18 O 3.960688 4.453985 4.525939 5.358047 4.526007 19 O 5.139870 5.523706 6.063253 7.043876 6.063312 6 7 8 9 10 6 H 0.000000 7 C 2.135494 0.000000 8 H 2.494092 1.090269 0.000000 9 C 3.462169 1.465730 2.184734 0.000000 10 C 3.952209 2.515601 3.488809 1.476381 0.000000 11 C 5.304149 3.768625 4.642095 2.471937 1.357342 12 H 6.029906 4.256011 4.965780 2.815784 2.170327 13 H 5.920914 4.637489 5.582507 3.461531 2.139629 14 C 4.584697 2.453128 2.657346 1.357343 2.471938 15 H 4.766018 2.703263 2.455947 2.139625 3.461527 16 H 5.567334 3.455727 3.706037 2.170332 2.815802 17 S 5.718590 3.942513 4.436569 2.809936 2.809908 18 O 5.358166 3.960795 4.454173 3.261441 3.261434 19 O 7.043973 5.139983 5.523903 3.883932 3.883889 11 12 13 14 15 11 C 0.000000 12 H 1.084926 0.000000 13 H 1.083443 1.795676 0.000000 14 C 2.890917 2.734770 3.958791 0.000000 15 H 3.958797 3.762562 5.015087 1.083444 0.000000 16 H 2.734771 2.179899 3.762551 1.084926 1.795674 17 S 2.483679 2.487311 3.096447 2.483671 3.096467 18 O 3.301058 3.663931 3.725744 3.300987 3.725665 19 O 3.175052 2.706201 3.671575 3.175104 3.671686 16 17 18 19 16 H 0.000000 17 S 2.487252 0.000000 18 O 3.663833 1.416534 0.000000 19 O 2.706188 1.419611 2.593761 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9443198 0.6929074 0.6487608 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4831851817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000343 0.000000 -0.000386 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146576672597E-02 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.04D-08 Max=7.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000241480 -0.000113942 0.000211405 2 1 -0.000022672 -0.000010059 0.000046165 3 6 -0.000040302 -0.000096561 0.000263517 4 1 0.000001685 0.000009256 0.000046519 5 6 -0.000039973 0.000096460 0.000264453 6 1 0.000001755 -0.000009275 0.000046698 7 6 -0.000241227 0.000113998 0.000212397 8 1 -0.000022625 0.000010062 0.000046343 9 6 0.000049012 0.000397192 -0.000487005 10 6 0.000049228 -0.000396860 -0.000486730 11 6 -0.003696420 -0.002622413 -0.004946743 12 1 -0.000020880 -0.000096881 0.000166712 13 1 -0.000577178 -0.000255252 -0.000831783 14 6 -0.003697001 0.002622995 -0.004948311 15 1 -0.000577238 0.000255317 -0.000832103 16 1 -0.000020939 0.000096815 0.000166716 17 16 0.008398918 -0.000000701 0.009313298 18 8 -0.000259366 -0.000000400 0.002439531 19 8 0.000956703 0.000000249 -0.000691079 ------------------------------------------------------------------- Cartesian Forces: Max 0.009313298 RMS 0.002128294 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 = 0.000001579 at pt 45 Maximum DWI gradient std dev = 0.011109302 at pt 24 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 0.97714 # 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 -1.849988 -1.415826 -0.074220 2 1 0 -1.831390 -2.505986 -0.071994 3 6 0 -2.895730 -0.727506 0.428981 4 1 0 -3.763905 -1.230351 0.853932 5 6 0 -2.895801 0.727401 0.428944 6 1 0 -3.764042 1.230183 0.853834 7 6 0 -1.850104 1.415796 -0.074246 8 1 0 -1.831606 2.505958 -0.072065 9 6 0 -0.694254 0.739454 -0.673219 10 6 0 -0.694221 -0.739401 -0.673261 11 6 0 0.385255 -1.452214 -1.076853 12 1 0 1.155676 -1.091293 -1.749460 13 1 0 0.473100 -2.517174 -0.898758 14 6 0 0.385224 1.452339 -1.076683 15 1 0 0.473013 2.517289 -0.898491 16 1 0 1.155697 1.091514 -1.749280 17 16 0 1.809859 -0.000004 0.397162 18 8 0 1.374622 -0.000015 1.743575 19 8 0 3.092176 -0.000018 -0.208705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090321 0.000000 3 C 1.349285 2.132320 0.000000 4 H 2.135168 2.493832 1.089570 0.000000 5 C 2.437277 3.440742 1.454907 2.183349 0.000000 6 H 3.395033 4.307118 2.183349 2.460534 1.089570 7 C 2.831622 3.921828 2.437276 3.395032 1.349285 8 H 3.921828 5.011944 3.440741 4.307117 2.132320 9 C 2.517887 3.491050 2.865889 3.954122 2.462056 10 C 1.467038 2.185291 2.462056 3.463569 2.865889 11 C 2.450084 2.652110 3.682065 4.581777 4.217046 12 H 3.456265 3.706455 4.614308 5.567698 4.946469 13 H 2.699921 2.448333 4.039161 4.762357 4.862053 14 C 3.771933 4.646624 4.217038 5.304655 3.682061 15 H 4.641675 5.588081 4.862027 5.921762 4.039145 16 H 4.257549 4.967694 4.946485 6.030776 4.614312 17 S 3.952370 4.445081 4.761600 5.726188 4.761656 18 O 3.963207 4.455860 4.526953 5.358138 4.527019 19 O 5.142721 5.526306 6.065550 7.046188 6.065608 6 7 8 9 10 6 H 0.000000 7 C 2.135168 0.000000 8 H 2.493833 1.090321 0.000000 9 C 3.463569 1.467037 2.185290 0.000000 10 C 3.954122 2.517888 3.491051 1.478855 0.000000 11 C 5.304665 3.771940 4.646633 2.476221 1.355086 12 H 6.030756 4.257529 4.967668 2.816411 2.168905 13 H 5.921794 4.641697 5.588108 3.466874 2.138683 14 C 4.581774 2.450083 2.652113 1.355086 2.476222 15 H 4.762344 2.699914 2.448341 2.138680 3.466870 16 H 5.567699 3.456261 3.706438 2.168910 2.816427 17 S 5.726280 3.952473 4.445255 2.821895 2.821866 18 O 5.358255 3.963313 4.456046 3.266183 3.266175 19 O 7.046283 5.142834 5.526501 3.885825 3.885782 11 12 13 14 15 11 C 0.000000 12 H 1.084533 0.000000 13 H 1.083317 1.795199 0.000000 14 C 2.904553 2.741586 3.974471 0.000000 15 H 3.974477 3.769886 5.034463 1.083317 0.000000 16 H 2.741585 2.182807 3.769875 1.084533 1.795198 17 S 2.512196 2.495365 3.130891 2.512191 3.130916 18 O 3.323031 3.666076 3.759089 3.322965 3.759020 19 O 3.192174 2.704595 3.697541 3.192227 3.697655 16 17 18 19 16 H 0.000000 17 S 2.495306 0.000000 18 O 3.665978 1.415012 0.000000 19 O 2.704582 1.418242 2.600267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295539 0.6906283 0.6473282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1674350209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.496714420933E-03 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.26D-08 Max=6.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255212 -0.000074711 0.000185790 2 1 -0.000021172 -0.000006568 0.000046228 3 6 -0.000053540 -0.000078916 0.000305607 4 1 0.000004454 0.000007568 0.000054949 5 6 -0.000053240 0.000078816 0.000306479 6 1 0.000004520 -0.000007587 0.000055122 7 6 -0.000255028 0.000074762 0.000186635 8 1 -0.000021134 0.000006571 0.000046385 9 6 -0.000016599 0.000350281 -0.000532841 10 6 -0.000016384 -0.000349963 -0.000532557 11 6 -0.003762264 -0.002452963 -0.005134909 12 1 -0.000042304 -0.000097784 0.000107577 13 1 -0.000601993 -0.000234758 -0.000875435 14 6 -0.003762757 0.002453544 -0.005136268 15 1 -0.000602047 0.000234819 -0.000875722 16 1 -0.000042349 0.000097739 0.000107587 17 16 0.008640279 -0.000000698 0.009672161 18 8 -0.000123188 -0.000000361 0.002630532 19 8 0.000979958 0.000000209 -0.000617319 ------------------------------------------------------------------- Cartesian Forces: Max 0.009672161 RMS 0.002189428 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 = 0.000001113 at pt 45 Maximum DWI gradient std dev = 0.008593304 at pt 71 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 1.22144 # 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 -1.850803 -1.415957 -0.073689 2 1 0 -1.832022 -2.506155 -0.070564 3 6 0 -2.895821 -0.727803 0.429824 4 1 0 -3.763745 -1.230177 0.855808 5 6 0 -2.895892 0.727698 0.429789 6 1 0 -3.763880 1.230008 0.855716 7 6 0 -1.850919 1.415928 -0.073713 8 1 0 -1.832238 2.506128 -0.070630 9 6 0 -0.694222 0.740467 -0.674776 10 6 0 -0.694189 -0.740413 -0.674818 11 6 0 0.374866 -1.458384 -1.090693 12 1 0 1.155907 -1.092917 -1.747805 13 1 0 0.454158 -2.526097 -0.926335 14 6 0 0.374833 1.458511 -1.090526 15 1 0 0.454069 2.526215 -0.926077 16 1 0 1.155927 1.093135 -1.747626 17 16 0 1.818557 -0.000005 0.406964 18 8 0 1.374541 -0.000016 1.749022 19 8 0 3.094189 -0.000018 -0.209856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090364 0.000000 3 C 1.348757 2.131805 0.000000 4 H 2.134906 2.493559 1.089556 0.000000 5 C 2.437408 3.440926 1.455501 2.183560 0.000000 6 H 3.394818 4.306853 2.183560 2.460185 1.089556 7 C 2.831885 3.922129 2.437407 3.394817 1.348756 8 H 3.922130 5.012282 3.440926 4.306852 2.131805 9 C 2.519752 3.492881 2.867577 3.955767 2.463245 10 C 1.468152 2.185779 2.463245 3.464802 2.867577 11 C 2.447386 2.647422 3.680097 4.579196 4.217662 12 H 3.456490 3.706495 4.614312 5.567819 4.947083 13 H 2.696714 2.441181 4.036755 4.758797 4.863033 14 C 3.774915 4.650711 4.217655 5.305194 3.680094 15 H 4.645398 5.593108 4.863010 5.922461 4.036741 16 H 4.258878 4.969434 4.947098 6.031486 4.614317 17 S 3.962342 4.453712 4.770280 5.733836 4.770335 18 O 3.966108 4.457990 4.528350 5.358461 4.528415 19 O 5.145519 5.528805 6.067873 7.048417 6.067930 6 7 8 9 10 6 H 0.000000 7 C 2.134906 0.000000 8 H 2.493559 1.090364 0.000000 9 C 3.464802 1.468152 2.185778 0.000000 10 C 3.955767 2.519753 3.492882 1.480881 0.000000 11 C 5.305202 3.774921 4.650719 2.480097 1.353260 12 H 6.031468 4.258860 4.969411 2.817031 2.167583 13 H 5.922489 4.645418 5.593132 3.471672 2.137903 14 C 4.579194 2.447385 2.647423 1.353260 2.480099 15 H 4.758784 2.696707 2.441186 2.137900 3.471669 16 H 5.567821 3.456487 3.706480 2.167587 2.817046 17 S 5.733926 3.962445 4.453886 2.834170 2.834140 18 O 5.358574 3.966214 4.458174 3.271528 3.271518 19 O 7.048511 5.145631 5.528998 3.887998 3.887953 11 12 13 14 15 11 C 0.000000 12 H 1.084153 0.000000 13 H 1.083196 1.794790 0.000000 14 C 2.916895 2.748067 3.988778 0.000000 15 H 3.988784 3.777026 5.052312 1.083196 0.000000 16 H 2.748067 2.186052 3.777015 1.084153 1.794788 17 S 2.540490 2.505313 3.165504 2.540489 3.165535 18 O 3.345171 3.670154 3.792852 3.345108 3.792791 19 O 3.208960 2.704931 3.723464 3.209015 3.723580 16 17 18 19 16 H 0.000000 17 S 2.505254 0.000000 18 O 3.670057 1.413601 0.000000 19 O 2.704918 1.416934 2.606605 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150521 0.6882650 0.6459222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8518066306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.477937268045E-03 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.10D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.68D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.07D-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 -0.000259117 -0.000038573 0.000154561 2 1 -0.000019203 -0.000003308 0.000044215 3 6 -0.000063259 -0.000059897 0.000342275 4 1 0.000007213 0.000005822 0.000061816 5 6 -0.000062993 0.000059797 0.000343080 6 1 0.000007276 -0.000005841 0.000061979 7 6 -0.000258983 0.000038622 0.000155288 8 1 -0.000019174 0.000003312 0.000044355 9 6 -0.000099059 0.000293660 -0.000579102 10 6 -0.000098849 -0.000293356 -0.000578819 11 6 -0.003682092 -0.002170393 -0.005139357 12 1 -0.000065048 -0.000090807 0.000048842 13 1 -0.000596414 -0.000200560 -0.000879533 14 6 -0.003682510 0.002170957 -0.005140558 15 1 -0.000596461 0.000200619 -0.000879786 16 1 -0.000065083 0.000090776 0.000048850 17 16 0.008535945 -0.000000668 0.009659145 18 8 0.000051455 -0.000000333 0.002729908 19 8 0.000966355 0.000000172 -0.000497158 ------------------------------------------------------------------- Cartesian Forces: Max 0.009659145 RMS 0.002167776 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= -0.0001858124 Current lowest Hessian eigenvalue = 0.0000547060 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000780 at pt 45 Maximum DWI gradient std dev = 0.007312247 at pt 71 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 1.46575 # 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 -1.851619 -1.416008 -0.073247 2 1 0 -1.832614 -2.506233 -0.069176 3 6 0 -2.895948 -0.728034 0.430790 4 1 0 -3.763485 -1.230045 0.857941 5 6 0 -2.896018 0.727929 0.430757 6 1 0 -3.763618 1.229876 0.857854 7 6 0 -1.851734 1.415978 -0.073270 8 1 0 -1.832829 2.506206 -0.069238 9 6 0 -0.694502 0.741293 -0.676487 10 6 0 -0.694468 -0.741238 -0.676527 11 6 0 0.364651 -1.463853 -1.104758 12 1 0 1.155058 -1.094459 -1.747728 13 1 0 0.435259 -2.534112 -0.954378 14 6 0 0.364617 1.463982 -1.104595 15 1 0 0.435169 2.534233 -0.954126 16 1 0 1.155078 1.094676 -1.747549 17 16 0 1.827247 -0.000006 0.416875 18 8 0 1.374847 -0.000017 1.754747 19 8 0 3.096202 -0.000017 -0.210756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090399 0.000000 3 C 1.348327 2.131346 0.000000 4 H 2.134696 2.493284 1.089538 0.000000 5 C 2.437469 3.441012 1.455963 2.183723 0.000000 6 H 3.394612 4.306585 2.183723 2.459921 1.089538 7 C 2.831986 3.922261 2.437468 3.394611 1.348327 8 H 3.922261 5.012440 3.441012 4.306584 2.131347 9 C 2.521262 3.494360 2.869033 3.957183 2.464314 10 C 1.469102 2.186198 2.464314 3.465890 2.869033 11 C 2.445027 2.643286 3.678430 4.576938 4.218255 12 H 3.456499 3.706323 4.614202 5.567760 4.947536 13 H 2.693763 2.434668 4.034545 4.755475 4.863838 14 C 3.777528 4.654302 4.218249 5.305709 3.678427 15 H 4.648628 5.597524 4.863817 5.923012 4.034531 16 H 4.259935 4.970894 4.947550 6.032012 4.614206 17 S 3.972322 4.462288 4.778995 5.741413 4.779050 18 O 3.969468 4.460452 4.530184 5.359075 4.530248 19 O 5.148288 5.531220 6.070210 7.050559 6.070267 6 7 8 9 10 6 H 0.000000 7 C 2.134696 0.000000 8 H 2.493284 1.090399 0.000000 9 C 3.465890 1.469101 2.186197 0.000000 10 C 3.957183 2.521263 3.494361 1.482530 0.000000 11 C 5.305716 3.777534 4.654309 2.483523 1.351772 12 H 6.031995 4.259918 4.970873 2.817518 2.166329 13 H 5.923036 4.648646 5.597545 3.475897 2.137261 14 C 4.576935 2.445025 2.643286 1.351772 2.483525 15 H 4.755463 2.693757 2.434671 2.137258 3.475895 16 H 5.567762 3.456496 3.706309 2.166333 2.817532 17 S 5.741502 3.972425 4.462461 2.846785 2.846753 18 O 5.359186 3.969574 4.460635 3.277597 3.277586 19 O 7.050652 5.148399 5.531412 3.890485 3.890441 11 12 13 14 15 11 C 0.000000 12 H 1.083792 0.000000 13 H 1.083076 1.794469 0.000000 14 C 2.927835 2.753912 4.001539 0.000000 15 H 4.001544 3.783575 5.068345 1.083077 0.000000 16 H 2.753912 2.189135 3.783566 1.083792 1.794467 17 S 2.568542 2.516977 3.199947 2.568544 3.199983 18 O 3.367504 3.676063 3.826725 3.367446 3.826671 19 O 3.225434 2.707051 3.749030 3.225491 3.749149 16 17 18 19 16 H 0.000000 17 S 2.516918 0.000000 18 O 3.675967 1.412291 0.000000 19 O 2.707037 1.415686 2.612712 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9008188 0.6858159 0.6445444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5369570716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142761635590E-02 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258537 -0.000010414 0.000122275 2 1 -0.000017170 -0.000000720 0.000040917 3 6 -0.000067404 -0.000043195 0.000374097 4 1 0.000009918 0.000004263 0.000067491 5 6 -0.000067166 0.000043096 0.000374834 6 1 0.000009976 -0.000004282 0.000067643 7 6 -0.000258444 0.000010462 0.000122906 8 1 -0.000017148 0.000000724 0.000041040 9 6 -0.000189810 0.000238452 -0.000630924 10 6 -0.000189613 -0.000238159 -0.000630651 11 6 -0.003509559 -0.001829546 -0.005015114 12 1 -0.000085779 -0.000076727 -0.000005156 13 1 -0.000567898 -0.000159947 -0.000853470 14 6 -0.003509913 0.001830079 -0.005016187 15 1 -0.000567939 0.000159999 -0.000853694 16 1 -0.000085808 0.000076709 -0.000005152 17 16 0.008192994 -0.000000624 0.009385476 18 8 0.000248776 -0.000000312 0.002762200 19 8 0.000930523 0.000000141 -0.000348530 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385476 RMS 0.002090788 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 = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.006535526 at pt 71 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 1.71006 # 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 -1.852452 -1.415997 -0.072888 2 1 0 -1.833175 -2.506242 -0.067841 3 6 0 -2.896095 -0.728215 0.431897 4 1 0 -3.763115 -1.229949 0.860364 5 6 0 -2.896164 0.728109 0.431866 6 1 0 -3.763247 1.229780 0.860282 7 6 0 -1.852567 1.415968 -0.072908 8 1 0 -1.833389 2.506215 -0.067899 9 6 0 -0.695118 0.741960 -0.678423 10 6 0 -0.695083 -0.741904 -0.678463 11 6 0 0.354593 -1.468577 -1.119049 12 1 0 1.153189 -1.095694 -1.749191 13 1 0 0.416668 -2.541110 -0.982624 14 6 0 0.354559 1.468707 -1.118889 15 1 0 0.416577 2.541233 -0.982380 16 1 0 1.153208 1.095911 -1.749013 17 16 0 1.835903 -0.000006 0.426880 18 8 0 1.375613 -0.000017 1.760771 19 8 0 3.098222 -0.000017 -0.211360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090427 0.000000 3 C 1.347977 2.130942 0.000000 4 H 2.134527 2.493021 1.089516 0.000000 5 C 2.437479 3.441029 1.456324 2.183852 0.000000 6 H 3.394419 4.306326 2.183852 2.459729 1.089516 7 C 2.831966 3.922262 2.437478 3.394418 1.347977 8 H 3.922262 5.012457 3.441029 4.306326 2.130943 9 C 2.522474 3.495541 2.870283 3.958396 2.465266 10 C 1.469906 2.186550 2.465266 3.466842 2.870283 11 C 2.443003 2.639719 3.677029 4.574991 4.218790 12 H 3.456366 3.706070 4.613988 5.567571 4.947780 13 H 2.691172 2.428959 4.032599 4.752509 4.864508 14 C 3.779753 4.657370 4.218785 5.306169 3.677026 15 H 4.651380 5.601319 4.864490 5.923458 4.032587 16 H 4.260642 4.971955 4.947794 6.032306 4.613993 17 S 3.982306 4.470805 4.787705 5.748885 4.787759 18 O 3.973374 4.463329 4.532512 5.360036 4.532575 19 O 5.151053 5.533574 6.072552 7.052608 6.072609 6 7 8 9 10 6 H 0.000000 7 C 2.134527 0.000000 8 H 2.493022 1.090427 0.000000 9 C 3.466842 1.469906 2.186549 0.000000 10 C 3.958396 2.522475 3.495541 1.483865 0.000000 11 C 5.306174 3.779758 4.657376 2.486467 1.350552 12 H 6.032289 4.260627 4.971935 2.817757 2.165118 13 H 5.923479 4.651396 5.601337 3.479534 2.136738 14 C 4.574989 2.443002 2.639719 1.350552 2.486469 15 H 4.752498 2.691166 2.428960 2.136735 3.479533 16 H 5.567573 3.456363 3.706058 2.165122 2.817770 17 S 5.748973 3.982409 4.470979 2.859768 2.859735 18 O 5.360145 3.973479 4.463511 3.284528 3.284515 19 O 7.052700 5.151165 5.533766 3.893341 3.893296 11 12 13 14 15 11 C 0.000000 12 H 1.083455 0.000000 13 H 1.082956 1.794245 0.000000 14 C 2.937284 2.758848 4.012613 0.000000 15 H 4.012617 3.789174 5.082344 1.082956 0.000000 16 H 2.758848 2.191605 3.789165 1.083455 1.794243 17 S 2.596319 2.530201 3.233904 2.596324 3.233945 18 O 3.390060 3.683723 3.860433 3.390006 3.860386 19 O 3.241615 2.710828 3.773955 3.241674 3.774076 16 17 18 19 16 H 0.000000 17 S 2.530141 0.000000 18 O 3.683627 1.411075 0.000000 19 O 2.710814 1.414496 2.618527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868508 0.6832795 0.6431955 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2232126299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233251306605E-02 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.61D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256512 0.000007989 0.000090209 2 1 -0.000015341 0.000001044 0.000036837 3 6 -0.000065246 -0.000029996 0.000401796 4 1 0.000012643 0.000003026 0.000072363 5 6 -0.000065037 0.000029899 0.000402463 6 1 0.000012695 -0.000003045 0.000072502 7 6 -0.000256449 -0.000007940 0.000090761 8 1 -0.000015324 -0.000001040 0.000036946 9 6 -0.000283301 0.000189514 -0.000688891 10 6 -0.000283119 -0.000189231 -0.000688635 11 6 -0.003280631 -0.001469862 -0.004801606 12 1 -0.000102860 -0.000057476 -0.000052179 13 1 -0.000523445 -0.000118448 -0.000805721 14 6 -0.003280930 0.001470357 -0.004802572 15 1 -0.000523479 0.000118493 -0.000805919 16 1 -0.000102884 0.000057468 -0.000052181 17 16 0.007690748 -0.000000574 0.008933299 18 8 0.000455557 -0.000000292 0.002746226 19 8 0.000882914 0.000000116 -0.000185698 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933299 RMS 0.001978255 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 = 0.000000367 at pt 45 Maximum DWI gradient std dev = 0.006033465 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 1.95436 # 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 -1.853319 -1.415948 -0.072612 2 1 0 -1.833719 -2.506203 -0.066571 3 6 0 -2.896244 -0.728357 0.433162 4 1 0 -3.762618 -1.229882 0.863122 5 6 0 -2.896312 0.728251 0.433134 6 1 0 -3.762747 1.229712 0.863045 7 6 0 -1.853434 1.415919 -0.072631 8 1 0 -1.833932 2.506176 -0.066626 9 6 0 -0.696105 0.742496 -0.680661 10 6 0 -0.696070 -0.742439 -0.680700 11 6 0 0.344689 -1.472520 -1.133554 12 1 0 1.150351 -1.096428 -1.752160 13 1 0 0.398634 -2.547020 -1.010822 14 6 0 0.344653 1.472651 -1.133397 15 1 0 0.398541 2.547145 -1.010585 16 1 0 1.150370 1.096645 -1.751982 17 16 0 1.844490 -0.000007 0.436957 18 8 0 1.376912 -0.000018 1.767118 19 8 0 3.100261 -0.000017 -0.211620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090448 0.000000 3 C 1.347694 2.130593 0.000000 4 H 2.134394 2.492784 1.089493 0.000000 5 C 2.437458 3.441003 1.456608 2.183955 0.000000 6 H 3.394243 4.306088 2.183956 2.459594 1.089493 7 C 2.831866 3.922176 2.437458 3.394242 1.347694 8 H 3.922176 5.012378 3.441003 4.306087 2.130593 9 C 2.523440 3.496472 2.871345 3.959424 2.466101 10 C 1.470581 2.186838 2.466101 3.467665 2.871345 11 C 2.441319 2.636743 3.675871 4.573353 4.219241 12 H 3.456155 3.705852 4.613679 5.567294 4.947772 13 H 2.689025 2.424185 4.030986 4.750003 4.865088 14 C 3.781581 4.659904 4.219237 5.306548 3.675868 15 H 4.653683 5.604504 4.865072 5.923846 4.030975 16 H 4.260933 4.972515 4.947785 6.032325 4.613684 17 S 3.992285 4.479261 4.796360 5.756202 4.796413 18 O 3.977921 4.466713 4.535392 5.361393 4.535453 19 O 5.153847 5.535898 6.074890 7.054554 6.074946 6 7 8 9 10 6 H 0.000000 7 C 2.134394 0.000000 8 H 2.492785 1.090448 0.000000 9 C 3.467665 1.470581 2.186837 0.000000 10 C 3.959424 2.523440 3.496472 1.484936 0.000000 11 C 5.306552 3.781585 4.659909 2.488908 1.349546 12 H 6.032309 4.260918 4.972497 2.817650 2.163932 13 H 5.923865 4.653697 5.604520 3.482581 2.136321 14 C 4.573351 2.441317 2.636742 1.349546 2.488909 15 H 4.749993 2.689019 2.424185 2.136319 3.482580 16 H 5.567297 3.456153 3.705842 2.163936 2.817661 17 S 5.756289 3.992389 4.479435 2.873152 2.873118 18 O 5.361500 3.978026 4.466894 3.292468 3.292454 19 O 7.054645 5.153958 5.536089 3.896629 3.896582 11 12 13 14 15 11 C 0.000000 12 H 1.083148 0.000000 13 H 1.082831 1.794122 0.000000 14 C 2.945172 2.762641 4.021902 0.000000 15 H 4.021906 3.793518 5.094165 1.082831 0.000000 16 H 2.762641 2.193073 3.793510 1.083147 1.794120 17 S 2.623777 2.544838 3.267084 2.623784 3.267128 18 O 3.412865 3.693069 3.893738 3.412814 3.893698 19 O 3.257515 2.716161 3.797991 3.257575 3.798114 16 17 18 19 16 H 0.000000 17 S 2.544779 0.000000 18 O 3.692974 1.409949 0.000000 19 O 2.716147 1.413369 2.623992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731400 0.6806548 0.6418754 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9106763428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000438 0.000000 -0.000586 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318074144803E-02 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000254782 0.000017049 0.000057955 2 1 -0.000013889 0.000002005 0.000032190 3 6 -0.000056835 -0.000020345 0.000426080 4 1 0.000015481 0.000002149 0.000076736 5 6 -0.000056654 0.000020253 0.000426677 6 1 0.000015527 -0.000002166 0.000076860 7 6 -0.000254743 -0.000016999 0.000058441 8 1 -0.000013876 -0.000002000 0.000032288 9 6 -0.000374839 0.000148439 -0.000750729 10 6 -0.000374676 -0.000148169 -0.000750493 11 6 -0.003020533 -0.001119784 -0.004528096 12 1 -0.000115650 -0.000035508 -0.000091067 13 1 -0.000469319 -0.000079980 -0.000743680 14 6 -0.003020791 0.001120234 -0.004528969 15 1 -0.000469347 0.000080017 -0.000743854 16 1 -0.000115671 0.000035506 -0.000091077 17 16 0.007088975 -0.000000520 0.008364579 18 8 0.000660882 -0.000000275 0.002696086 19 8 0.000830740 0.000000095 -0.000019931 ------------------------------------------------------------------- Cartesian Forces: Max 0.008364579 RMS 0.001844712 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 = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005663219 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 2.19865 # 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 -1.854239 -1.415880 -0.072432 2 1 0 -1.834263 -2.506137 -0.065391 3 6 0 -2.896374 -0.728471 0.434610 4 1 0 -3.761965 -1.229835 0.866271 5 6 0 -2.896442 0.728364 0.434583 6 1 0 -3.762093 1.229664 0.866199 7 6 0 -1.854354 1.415851 -0.072449 8 1 0 -1.834475 2.506110 -0.065442 9 6 0 -0.697499 0.742922 -0.683274 10 6 0 -0.697464 -0.742864 -0.683313 11 6 0 0.334943 -1.475664 -1.148249 12 1 0 1.146594 -1.096507 -1.756587 13 1 0 0.381379 -2.551809 -1.038728 14 6 0 0.334906 1.475797 -1.148095 15 1 0 0.381285 2.551936 -1.038496 16 1 0 1.146613 1.096723 -1.756409 17 16 0 1.852968 -0.000008 0.447079 18 8 0 1.378822 -0.000019 1.773812 19 8 0 3.102330 -0.000016 -0.211490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090462 0.000000 3 C 1.347468 2.130300 0.000000 4 H 2.134290 2.492584 1.089470 0.000000 5 C 2.437424 3.440958 1.456835 2.184039 0.000000 6 H 3.394088 4.305879 2.184039 2.459498 1.089470 7 C 2.831731 3.922046 2.437423 3.394088 1.347468 8 H 3.922046 5.012247 3.440958 4.305878 2.130300 9 C 2.524203 3.497197 2.872231 3.960279 2.466813 10 C 1.471141 2.187068 2.466813 3.468359 2.872231 11 C 2.439974 2.634371 3.674936 4.572021 4.219591 12 H 3.455919 3.705767 4.613284 5.566966 4.947476 13 H 2.687387 2.420441 4.029758 4.748045 4.865623 14 C 3.783015 4.661902 4.219588 5.306832 3.674934 15 H 4.655579 5.607110 4.865610 5.924225 4.029748 16 H 4.260759 4.972500 4.947489 6.032036 4.613289 17 S 4.002246 4.487648 4.804901 5.763304 4.804954 18 O 3.983210 4.470706 4.538878 5.363186 4.538938 19 O 5.156702 5.538224 6.077215 7.056384 6.077270 6 7 8 9 10 6 H 0.000000 7 C 2.134290 0.000000 8 H 2.492585 1.090462 0.000000 9 C 3.468360 1.471140 2.187068 0.000000 10 C 3.960278 2.524203 3.497198 1.485786 0.000000 11 C 5.306835 3.783018 4.661906 2.490835 1.348712 12 H 6.032021 4.260745 4.972484 2.817122 2.162760 13 H 5.924241 4.655590 5.607124 3.485050 2.136001 14 C 4.572020 2.439973 2.634369 1.348712 2.490836 15 H 4.748036 2.687381 2.420440 2.135999 3.485049 16 H 5.566969 3.455918 3.705757 2.162763 2.817133 17 S 5.763390 4.002350 4.487822 2.886958 2.886923 18 O 5.363290 3.983314 4.470885 3.301567 3.301552 19 O 7.056474 5.156813 5.538415 3.900415 3.900368 11 12 13 14 15 11 C 0.000000 12 H 1.082872 0.000000 13 H 1.082700 1.794096 0.000000 14 C 2.951460 2.765112 4.029358 0.000000 15 H 4.029362 3.796378 5.103745 1.082700 0.000000 16 H 2.765112 2.193230 3.796371 1.082872 1.794094 17 S 2.650856 2.560745 3.299225 2.650866 3.299273 18 O 3.435936 3.704042 3.926436 3.435888 3.926402 19 O 3.273146 2.722961 3.820934 3.273207 3.821058 16 17 18 19 16 H 0.000000 17 S 2.560687 0.000000 18 O 3.703947 1.408912 0.000000 19 O 2.722947 1.412309 2.629049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596758 0.6779426 0.6405831 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5993087183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396628663515E-02 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.19D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000254274 0.000018565 0.000024489 2 1 -0.000012953 0.000002310 0.000026995 3 6 -0.000042707 -0.000013813 0.000447473 4 1 0.000018516 0.000001610 0.000080784 5 6 -0.000042554 0.000013728 0.000448001 6 1 0.000018555 -0.000001627 0.000080893 7 6 -0.000254249 -0.000018515 0.000024921 8 1 -0.000012944 -0.000002307 0.000027080 9 6 -0.000459960 0.000115148 -0.000812592 10 6 -0.000459811 -0.000114889 -0.000812382 11 6 -0.002747731 -0.000799707 -0.004216905 12 1 -0.000124029 -0.000013259 -0.000121342 13 1 -0.000410960 -0.000047018 -0.000673689 14 6 -0.002747951 0.000800108 -0.004217695 15 1 -0.000410983 0.000047047 -0.000673841 16 1 -0.000124050 0.000013262 -0.000121358 17 16 0.006433671 -0.000000468 0.007727037 18 8 0.000855893 -0.000000258 0.002622081 19 8 0.000778522 0.000000080 0.000140053 ------------------------------------------------------------------- Cartesian Forces: Max 0.007727037 RMS 0.001700965 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005334211 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 2.44294 # 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 -1.855230 -1.415814 -0.072368 2 1 0 -1.834832 -2.506064 -0.064341 3 6 0 -2.896463 -0.728563 0.436263 4 1 0 -3.761123 -1.229798 0.869877 5 6 0 -2.896531 0.728456 0.436238 6 1 0 -3.761249 1.229627 0.869809 7 6 0 -1.855345 1.415786 -0.072384 8 1 0 -1.835045 2.506037 -0.064388 9 6 0 -0.699334 0.743255 -0.686332 10 6 0 -0.699298 -0.743197 -0.686370 11 6 0 0.325367 -1.478012 -1.163092 12 1 0 1.141980 -1.095829 -1.762399 13 1 0 0.365083 -2.555490 -1.066109 14 6 0 0.325330 1.478146 -1.162940 15 1 0 0.364989 2.555619 -1.065884 16 1 0 1.141999 1.096045 -1.762223 17 16 0 1.861291 -0.000008 0.457210 18 8 0 1.381417 -0.000019 1.780874 19 8 0 3.104442 -0.000016 -0.210925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090470 0.000000 3 C 1.347289 2.130065 0.000000 4 H 2.134210 2.492431 1.089447 0.000000 5 C 2.437392 3.440915 1.457018 2.184107 0.000000 6 H 3.393960 4.305706 2.184107 2.459425 1.089447 7 C 2.831600 3.921911 2.437392 3.393959 1.347289 8 H 3.921912 5.012101 3.440915 4.305705 2.130064 9 C 2.524803 3.497757 2.872951 3.960969 2.467399 10 C 1.471595 2.187249 2.467398 3.468927 2.872950 11 C 2.438965 2.632604 3.674208 4.570992 4.219832 12 H 3.455701 3.705884 4.612811 5.566619 4.946877 13 H 2.686294 2.417770 4.028954 4.746691 4.866156 14 C 3.784071 4.663384 4.219830 5.307014 3.674206 15 H 4.657116 5.609183 4.866145 5.924639 4.028946 16 H 4.260097 4.971872 4.946889 6.031426 4.612816 17 S 4.012168 4.495959 4.813258 5.770113 4.813311 18 O 3.989344 4.475414 4.543017 5.365443 4.543078 19 O 5.159654 5.540595 6.079515 7.058079 6.079570 6 7 8 9 10 6 H 0.000000 7 C 2.134210 0.000000 8 H 2.492431 1.090470 0.000000 9 C 3.468927 1.471595 2.187248 0.000000 10 C 3.960968 2.524803 3.497757 1.486452 0.000000 11 C 5.307017 3.784074 4.663387 2.492256 1.348019 12 H 6.031411 4.260084 4.971857 2.816130 2.161595 13 H 5.924652 4.657126 5.609194 3.486966 2.135770 14 C 4.570991 2.438964 2.632603 1.348019 2.492257 15 H 4.746683 2.686288 2.417767 2.135768 3.486965 16 H 5.566622 3.455700 3.705875 2.161599 2.816140 17 S 5.770199 4.012272 4.496134 2.901194 2.901158 18 O 5.365545 3.989448 4.475593 3.311961 3.311945 19 O 7.058167 5.159765 5.540786 3.904763 3.904716 11 12 13 14 15 11 C 0.000000 12 H 1.082631 0.000000 13 H 1.082562 1.794157 0.000000 14 C 2.956158 2.766155 4.034993 0.000000 15 H 4.034997 3.797621 5.111109 1.082563 0.000000 16 H 2.766155 2.191873 3.797614 1.082631 1.794155 17 S 2.677486 2.577769 3.330108 2.677499 3.330160 18 O 3.459283 3.716573 3.958368 3.459239 3.958339 19 O 3.288518 2.731141 3.842638 3.288580 3.842764 16 17 18 19 16 H 0.000000 17 S 2.577711 0.000000 18 O 3.716479 1.407966 0.000000 19 O 2.731128 1.411322 2.633644 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464450 0.6751467 0.6393172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2889926285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468744696190E-02 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255289 0.000015014 -0.000011169 2 1 -0.000012643 0.000002150 0.000021155 3 6 -0.000023784 -0.000009746 0.000466249 4 1 0.000021768 0.000001351 0.000084529 5 6 -0.000023656 0.000009674 0.000466714 6 1 0.000021803 -0.000001366 0.000084626 7 6 -0.000255280 -0.000014960 -0.000010782 8 1 -0.000012636 -0.000002145 0.000021233 9 6 -0.000534505 0.000088866 -0.000869915 10 6 -0.000534378 -0.000088631 -0.000869731 11 6 -0.002476015 -0.000523410 -0.003885752 12 1 -0.000128253 0.000007071 -0.000143074 13 1 -0.000352844 -0.000020784 -0.000600899 14 6 -0.002476216 0.000523766 -0.003886470 15 1 -0.000352864 0.000020811 -0.000601029 16 1 -0.000128269 -0.000007068 -0.000143096 17 16 0.005760496 -0.000000410 0.007058118 18 8 0.001033536 -0.000000247 0.002531806 19 8 0.000729028 0.000000065 0.000287487 ------------------------------------------------------------------- Cartesian Forces: Max 0.007058118 RMS 0.001555056 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 = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004997739 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.68722 # 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 -1.856313 -1.415766 -0.072453 2 1 0 -1.835461 -2.506000 -0.063480 3 6 0 -2.896484 -0.728639 0.438149 4 1 0 -3.760051 -1.229766 0.874006 5 6 0 -2.896551 0.728532 0.438126 6 1 0 -3.760176 1.229594 0.873943 7 6 0 -1.856428 1.415737 -0.072467 8 1 0 -1.835673 2.505974 -0.063524 9 6 0 -0.701631 0.743513 -0.689890 10 6 0 -0.701594 -0.743454 -0.689928 11 6 0 0.315976 -1.479598 -1.178023 12 1 0 1.136586 -1.094359 -1.769492 13 1 0 0.349873 -2.558121 -1.092759 14 6 0 0.315938 1.479733 -1.177874 15 1 0 0.349778 2.558253 -1.092539 16 1 0 1.136604 1.094575 -1.769317 17 16 0 1.869405 -0.000009 0.467304 18 8 0 1.384762 -0.000020 1.788321 19 8 0 3.106612 -0.000016 -0.209888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090471 0.000000 3 C 1.347150 2.129886 0.000000 4 H 2.134150 2.492328 1.089425 0.000000 5 C 2.437376 3.440890 1.457172 2.184161 0.000000 6 H 3.393860 4.305572 2.184161 2.459361 1.089425 7 C 2.831503 3.921804 2.437375 3.393860 1.347150 8 H 3.921804 5.011974 3.440889 4.305572 2.129886 9 C 2.525273 3.498184 2.873515 3.961507 2.467858 10 C 1.471956 2.187386 2.467857 3.469373 2.873515 11 C 2.438278 2.631423 3.673670 4.570256 4.219966 12 H 3.455531 3.706247 4.612276 5.566280 4.945979 13 H 2.685751 2.416157 4.028588 4.745963 4.866721 14 C 3.784778 4.664382 4.219965 5.307098 3.673670 15 H 4.658351 5.610783 4.866712 5.925123 4.028581 16 H 4.258957 4.970633 4.945991 6.030502 4.612281 17 S 4.022024 4.504193 4.821354 5.776546 4.821407 18 O 3.996421 4.480953 4.547848 5.368179 4.547907 19 O 5.162737 5.543056 6.081777 7.059615 6.081831 6 7 8 9 10 6 H 0.000000 7 C 2.134150 0.000000 8 H 2.492328 1.090471 0.000000 9 C 3.469373 1.471956 2.187385 0.000000 10 C 3.961506 2.525273 3.498185 1.486967 0.000000 11 C 5.307099 3.784780 4.664385 2.493195 1.347440 12 H 6.030488 4.258945 4.970618 2.814668 2.160440 13 H 5.925133 4.658359 5.610792 3.488373 2.135620 14 C 4.570255 2.438277 2.631421 1.347440 2.493196 15 H 4.745956 2.685746 2.416154 2.135618 3.488373 16 H 5.566283 3.455530 3.706239 2.160443 2.814677 17 S 5.776630 4.022129 4.504368 2.915844 2.915807 18 O 5.368279 3.996525 4.481131 3.323764 3.323747 19 O 7.059703 5.162848 5.543247 3.909725 3.909677 11 12 13 14 15 11 C 0.000000 12 H 1.082426 0.000000 13 H 1.082419 1.794292 0.000000 14 C 2.959331 2.765760 4.038894 0.000000 15 H 4.038897 3.797223 5.116373 1.082419 0.000000 16 H 2.765760 2.188934 3.797218 1.082425 1.794290 17 S 2.703595 2.595744 3.359570 2.703610 3.359625 18 O 3.482908 3.730577 3.989423 3.482868 3.989399 19 O 3.303649 2.740612 3.863026 3.303712 3.863152 16 17 18 19 16 H 0.000000 17 S 2.595686 0.000000 18 O 3.730484 1.407112 0.000000 19 O 2.740598 1.410415 2.637728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334315 0.6722738 0.6380756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9795451337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534557083819E-02 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000257673 0.000008971 -0.000049404 2 1 -0.000013012 0.000001718 0.000014610 3 6 -0.000001271 -0.000007464 0.000482317 4 1 0.000025206 0.000001293 0.000087871 5 6 -0.000001166 0.000007403 0.000482724 6 1 0.000025235 -0.000001307 0.000087955 7 6 -0.000257669 -0.000008918 -0.000049055 8 1 -0.000013007 -0.000001713 0.000014679 9 6 -0.000595060 0.000068466 -0.000918376 10 6 -0.000594947 -0.000068246 -0.000918216 11 6 -0.002215594 -0.000298716 -0.003548802 12 1 -0.000128830 0.000023782 -0.000156730 13 1 -0.000298380 -0.000001497 -0.000529326 14 6 -0.002215775 0.000299024 -0.003549449 15 1 -0.000298397 0.000001518 -0.000529440 16 1 -0.000128846 -0.000023777 -0.000156756 17 16 0.005097126 -0.000000358 0.006387262 18 8 0.001188528 -0.000000234 0.002430721 19 8 0.000683532 0.000000054 0.000417415 ------------------------------------------------------------------- Cartesian Forces: Max 0.006387262 RMS 0.001412830 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004634612 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.93150 # 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 -1.857506 -1.415744 -0.072724 2 1 0 -1.836191 -2.505957 -0.062892 3 6 0 -2.896411 -0.728706 0.440291 4 1 0 -3.758708 -1.229734 0.878719 5 6 0 -2.896477 0.728598 0.440269 6 1 0 -3.758831 1.229561 0.878660 7 6 0 -1.857620 1.415716 -0.072737 8 1 0 -1.836403 2.505931 -0.062932 9 6 0 -0.704395 0.743709 -0.693989 10 6 0 -0.704358 -0.743649 -0.694025 11 6 0 0.306781 -1.480490 -1.192973 12 1 0 1.130507 -1.092136 -1.777724 13 1 0 0.335803 -2.559805 -1.118498 14 6 0 0.306742 1.480626 -1.192827 15 1 0 0.335707 2.559939 -1.118284 16 1 0 1.130524 1.092353 -1.777550 17 16 0 1.877257 -0.000009 0.477316 18 8 0 1.388912 -0.000021 1.796160 19 8 0 3.108850 -0.000016 -0.208351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090466 0.000000 3 C 1.347045 2.129761 0.000000 4 H 2.134107 2.492277 1.089405 0.000000 5 C 2.437381 3.440890 1.457304 2.184203 0.000000 6 H 3.393790 4.305480 2.184203 2.459295 1.089405 7 C 2.831460 3.921744 2.437381 3.393789 1.347045 8 H 3.921744 5.011888 3.440890 4.305479 2.129761 9 C 2.525643 3.498511 2.873940 3.961908 2.468197 10 C 1.472235 2.187488 2.468196 3.469705 2.873939 11 C 2.437886 2.630779 3.673305 4.569791 4.220002 12 H 3.455425 3.706863 4.611696 5.565972 4.944812 13 H 2.685726 2.415526 4.028642 4.745839 4.867339 14 C 3.785176 4.664950 4.220002 5.307093 3.673305 15 H 4.659338 5.611978 4.867332 5.925696 4.028636 16 H 4.257382 4.968831 4.944824 6.029298 4.611701 17 S 4.031787 4.512350 4.829107 5.782512 4.829160 18 O 4.004527 4.487436 4.553390 5.371395 4.553448 19 O 5.165982 5.545659 6.083986 7.060969 6.084041 6 7 8 9 10 6 H 0.000000 7 C 2.134107 0.000000 8 H 2.492277 1.090466 0.000000 9 C 3.469705 1.472235 2.187487 0.000000 10 C 3.961906 2.525643 3.498511 1.487359 0.000000 11 C 5.307093 3.785178 4.664953 2.493697 1.346954 12 H 6.029285 4.257371 4.968818 2.812770 2.159300 13 H 5.925704 4.659345 5.611986 3.489331 2.135541 14 C 4.569790 2.437885 2.630777 1.346954 2.493698 15 H 4.745833 2.685721 2.415522 2.135539 3.489330 16 H 5.565975 3.455425 3.706856 2.159302 2.812778 17 S 5.782596 4.031892 4.512525 2.930870 2.930832 18 O 5.371494 4.004630 4.487614 3.337051 3.337033 19 O 7.061055 5.166093 5.545850 3.915330 3.915282 11 12 13 14 15 11 C 0.000000 12 H 1.082255 0.000000 13 H 1.082271 1.794487 0.000000 14 C 2.961116 2.764019 4.041219 0.000000 15 H 4.041222 3.795289 5.119744 1.082271 0.000000 16 H 2.764019 2.184489 3.795285 1.082254 1.794485 17 S 2.729118 2.614494 3.387515 2.729135 3.387573 18 O 3.506810 3.745950 4.019548 3.506773 4.019530 19 O 3.318565 2.751273 3.882097 3.318630 3.882225 16 17 18 19 16 H 0.000000 17 S 2.614438 0.000000 18 O 3.745858 1.406354 0.000000 19 O 2.751260 1.409595 2.641260 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206160 0.6693341 0.6368552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6707314382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000407 0.000000 -0.000621 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594400828271E-02 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.22D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260985 0.000002650 -0.000089658 2 1 -0.000014043 0.000001185 0.000007406 3 6 0.000023454 -0.000006393 0.000495192 4 1 0.000028736 0.000001363 0.000090607 5 6 0.000023539 0.000006344 0.000495545 6 1 0.000028761 -0.000001375 0.000090679 7 6 -0.000260984 -0.000002596 -0.000089340 8 1 -0.000014038 -0.000001181 0.000007468 9 6 -0.000639396 0.000052820 -0.000954582 10 6 -0.000639297 -0.000052622 -0.000954446 11 6 -0.001973622 -0.000127885 -0.003217265 12 1 -0.000126368 0.000035847 -0.000163242 13 1 -0.000249836 0.000011402 -0.000461828 14 6 -0.001973790 0.000128151 -0.003217847 15 1 -0.000249851 -0.000011384 -0.000461925 16 1 -0.000126383 -0.000035842 -0.000163270 17 16 0.004464530 -0.000000308 0.005737267 18 8 0.001317353 -0.000000223 0.002322716 19 8 0.000642221 0.000000046 0.000526522 ------------------------------------------------------------------- Cartesian Forces: Max 0.005737267 RMS 0.001278329 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 = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004247754 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 3.17577 # 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 -1.858825 -1.415753 -0.073227 2 1 0 -1.837073 -2.505941 -0.062672 3 6 0 -2.896216 -0.728764 0.442708 4 1 0 -3.757052 -1.229697 0.884061 5 6 0 -2.896282 0.728656 0.442688 6 1 0 -3.757175 1.229524 0.884006 7 6 0 -1.858940 1.415726 -0.073239 8 1 0 -1.837285 2.505915 -0.062708 9 6 0 -0.707614 0.743856 -0.698645 10 6 0 -0.707577 -0.743796 -0.698681 11 6 0 0.297788 -1.480786 -1.207867 12 1 0 1.123852 -1.089271 -1.786924 13 1 0 0.322856 -2.560682 -1.143192 14 6 0 0.297749 1.480923 -1.207723 15 1 0 0.322758 2.560817 -1.142982 16 1 0 1.123869 1.089487 -1.786752 17 16 0 1.884800 -0.000010 0.487195 18 8 0 1.393904 -0.000022 1.804391 19 8 0 3.111167 -0.000016 -0.206298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090455 0.000000 3 C 1.346968 2.129683 0.000000 4 H 2.134077 2.492272 1.089388 0.000000 5 C 2.437412 3.440920 1.457420 2.184236 0.000000 6 H 3.393747 4.305425 2.184236 2.459222 1.089388 7 C 2.831479 3.921741 2.437412 3.393747 1.346968 8 H 3.921742 5.011856 3.440920 4.305425 2.129683 9 C 2.525935 3.498760 2.874243 3.962190 2.468428 10 C 1.472444 2.187561 2.468428 3.469939 2.874242 11 C 2.437748 2.630598 3.673090 4.569567 4.219958 12 H 3.455389 3.707705 4.611092 5.565708 4.943430 13 H 2.686153 2.415742 4.029072 4.746254 4.868019 14 C 3.785317 4.665157 4.219958 5.307018 3.673090 15 H 4.660129 5.612840 4.868013 5.926362 4.029067 16 H 4.255451 4.966561 4.943441 6.027873 4.611097 17 S 4.041427 4.520440 4.836442 5.787929 4.836494 18 O 4.013726 4.494971 4.559646 5.375078 4.559704 19 O 5.169414 5.548456 6.086126 7.062113 6.086180 6 7 8 9 10 6 H 0.000000 7 C 2.134077 0.000000 8 H 2.492272 1.090455 0.000000 9 C 3.469939 1.472444 2.187561 0.000000 10 C 3.962188 2.525935 3.498760 1.487652 0.000000 11 C 5.307017 3.785318 4.665159 2.493827 1.346545 12 H 6.027860 4.255440 4.966549 2.810511 2.158184 13 H 5.926368 4.660134 5.612847 3.489909 2.135523 14 C 4.569566 2.437747 2.630596 1.346545 2.493828 15 H 4.746249 2.686148 2.415738 2.135521 3.489909 16 H 5.565712 3.455388 3.707698 2.158186 2.810519 17 S 5.788013 4.041532 4.520616 2.946212 2.946173 18 O 5.375175 4.013830 4.495148 3.351854 3.351834 19 O 7.062199 5.169525 5.548647 3.921587 3.921537 11 12 13 14 15 11 C 0.000000 12 H 1.082115 0.000000 13 H 1.082122 1.794725 0.000000 14 C 2.961709 2.761126 4.042198 0.000000 15 H 4.042201 3.792038 5.121499 1.082122 0.000000 16 H 2.761126 2.178758 3.792034 1.082114 1.794723 17 S 2.754004 2.633847 3.413923 2.754023 3.413984 18 O 3.530981 3.762570 4.048749 3.530947 4.048735 19 O 3.333305 2.763019 3.899931 3.333370 3.900060 16 17 18 19 16 H 0.000000 17 S 2.633791 0.000000 18 O 3.762480 1.405697 0.000000 19 O 2.763006 1.408868 2.644213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079758 0.6663402 0.6356521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3622741259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648726265541E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264583 -0.000002398 -0.000130437 2 1 -0.000015618 0.000000680 -0.000000220 3 6 0.000048914 -0.000006110 0.000504056 4 1 0.000032222 0.000001501 0.000092504 5 6 0.000048983 0.000006076 0.000504362 6 1 0.000032243 -0.000001511 0.000092566 7 6 -0.000264583 0.000002450 -0.000130147 8 1 -0.000015614 -0.000000676 -0.000000165 9 6 -0.000666810 0.000040919 -0.000976530 10 6 -0.000666724 -0.000040742 -0.000976417 11 6 -0.001754404 -0.000008178 -0.002899716 12 1 -0.000121604 0.000042983 -0.000163856 13 1 -0.000208376 0.000018927 -0.000400190 14 6 -0.001754563 0.000008404 -0.002900236 15 1 -0.000208391 -0.000018912 -0.000400273 16 1 -0.000121618 -0.000042978 -0.000163886 17 16 0.003877791 -0.000000262 0.005125059 18 8 0.001418215 -0.000000212 0.002210513 19 8 0.000604519 0.000000039 0.000613012 ------------------------------------------------------------------- Cartesian Forces: Max 0.005125059 RMS 0.001154093 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 = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003856870 at pt 47 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 3.42005 # 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 -1.860285 -1.415792 -0.074003 2 1 0 -1.838155 -2.505952 -0.062916 3 6 0 -2.895876 -0.728816 0.445410 4 1 0 -3.755052 -1.229657 0.890057 5 6 0 -2.895942 0.728709 0.445391 6 1 0 -3.755173 1.229483 0.890005 7 6 0 -1.860399 1.415764 -0.074013 8 1 0 -1.838366 2.505927 -0.062950 9 6 0 -0.711258 0.743966 -0.703856 10 6 0 -0.711220 -0.743904 -0.703892 11 6 0 0.288994 -1.480608 -1.222628 12 1 0 1.116739 -1.085927 -1.796906 13 1 0 0.310946 -2.560915 -1.166747 14 6 0 0.288954 1.480747 -1.222487 15 1 0 0.310848 2.561052 -1.166542 16 1 0 1.116755 1.086143 -1.796737 17 16 0 1.891992 -0.000010 0.496902 18 8 0 1.399752 -0.000023 1.813001 19 8 0 3.113566 -0.000016 -0.203733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090442 0.000000 3 C 1.346913 2.129644 0.000000 4 H 2.134057 2.492305 1.089374 0.000000 5 C 2.437465 3.440977 1.457525 2.184260 0.000000 6 H 3.393729 4.305404 2.184260 2.459140 1.089374 7 C 2.831556 3.921795 2.437465 3.393728 1.346913 8 H 3.921796 5.011880 3.440977 4.305403 2.129644 9 C 2.526169 3.498952 2.874449 3.962376 2.468572 10 C 1.472597 2.187612 2.468571 3.470092 2.874447 11 C 2.437815 2.630784 3.673001 4.569543 4.219856 12 H 3.455412 3.708718 4.610487 5.565498 4.941903 13 H 2.686938 2.416629 4.029807 4.747107 4.868751 14 C 3.785258 4.665080 4.219857 5.306893 3.673002 15 H 4.660766 5.613442 4.868747 5.927108 4.029803 16 H 4.253264 4.963947 4.941913 6.026300 4.610491 17 S 4.050920 4.528480 4.843293 5.792728 4.843345 18 O 4.024056 4.503642 4.566603 5.379203 4.566661 19 O 5.173050 5.551494 6.088180 7.063024 6.088234 6 7 8 9 10 6 H 0.000000 7 C 2.134057 0.000000 8 H 2.492304 1.090442 0.000000 9 C 3.470092 1.472597 2.187611 0.000000 10 C 3.962375 2.526169 3.498952 1.487870 0.000000 11 C 5.306892 3.785259 4.665081 2.493663 1.346198 12 H 6.026288 4.253254 4.963937 2.807995 2.157103 13 H 5.927113 4.660771 5.613448 3.490187 2.135553 14 C 4.569543 2.437814 2.630782 1.346198 2.493665 15 H 4.747103 2.686935 2.416625 2.135552 3.490187 16 H 5.565502 3.455412 3.708712 2.157105 2.808002 17 S 5.792811 4.051025 4.528656 2.961795 2.961756 18 O 5.379299 4.024160 4.503819 3.368153 3.368132 19 O 7.063109 5.173161 5.551685 3.928475 3.928425 11 12 13 14 15 11 C 0.000000 12 H 1.082003 0.000000 13 H 1.081974 1.794991 0.000000 14 C 2.961355 2.757354 4.042106 0.000000 15 H 4.042109 3.787780 5.121967 1.081974 0.000000 16 H 2.757354 2.172070 3.787776 1.082002 1.794990 17 S 2.778228 2.653637 3.438847 2.778249 3.438910 18 O 3.555412 3.780307 4.077078 3.555381 4.077069 19 O 3.347911 2.775739 3.916667 3.347977 3.916797 16 17 18 19 16 H 0.000000 17 S 2.653583 0.000000 18 O 3.780218 1.405139 0.000000 19 O 2.775726 1.408238 2.646578 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954870 0.6633062 0.6344617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0538897077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698034907356E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000267742 -0.000005391 -0.000169537 2 1 -0.000017542 0.000000284 -0.000007867 3 6 0.000073634 -0.000006331 0.000507945 4 1 0.000035498 0.000001663 0.000093345 5 6 0.000073691 0.000006308 0.000508213 6 1 0.000035515 -0.000001671 0.000093397 7 6 -0.000267740 0.000005441 -0.000169274 8 1 -0.000017538 -0.000000280 -0.000007817 9 6 -0.000678172 0.000031893 -0.000983693 10 6 -0.000678098 -0.000031736 -0.000983597 11 6 -0.001559759 0.000067086 -0.002602327 12 1 -0.000115241 0.000045598 -0.000160009 13 1 -0.000174187 0.000022295 -0.000345292 14 6 -0.001559911 -0.000066894 -0.002602789 15 1 -0.000174201 -0.000022283 -0.000345364 16 1 -0.000115255 -0.000045593 -0.000160040 17 16 0.003346731 -0.000000221 0.004562190 18 8 0.001490883 -0.000000201 0.002096088 19 8 0.000569433 0.000000034 0.000676427 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562190 RMS 0.001041438 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003485584 at pt 47 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 3.66433 # 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 -1.861892 -1.415853 -0.075084 2 1 0 -1.839480 -2.505989 -0.063709 3 6 0 -2.895374 -0.728864 0.448395 4 1 0 -3.752684 -1.229614 0.896701 5 6 0 -2.895439 0.728756 0.448378 6 1 0 -3.752805 1.229439 0.896653 7 6 0 -1.862006 1.415826 -0.075092 8 1 0 -1.839691 2.505964 -0.063739 9 6 0 -0.715283 0.744046 -0.709598 10 6 0 -0.715244 -0.743983 -0.709633 11 6 0 0.280390 -1.480090 -1.237190 12 1 0 1.109280 -1.082299 -1.807488 13 1 0 0.299943 -2.560674 -1.189116 14 6 0 0.280349 1.480230 -1.237052 15 1 0 0.299844 2.560812 -1.188916 16 1 0 1.109296 1.082516 -1.807320 17 16 0 1.898808 -0.000011 0.506405 18 8 0 1.406449 -0.000023 1.821970 19 8 0 3.116047 -0.000016 -0.200675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090426 0.000000 3 C 1.346875 2.129633 0.000000 4 H 2.134045 2.492363 1.089362 0.000000 5 C 2.437536 3.441055 1.457619 2.184279 0.000000 6 H 3.393729 4.305408 2.184279 2.459053 1.089362 7 C 2.831679 3.921897 2.437536 3.393729 1.346874 8 H 3.921897 5.011954 3.441055 4.305407 2.129633 9 C 2.526358 3.499103 2.874580 3.962491 2.468649 10 C 1.472705 2.187644 2.468648 3.470185 2.874578 11 C 2.438029 2.631231 3.673011 4.569673 4.219719 12 H 3.455480 3.709831 4.609900 5.565343 4.940307 13 H 2.687975 2.417988 4.030760 4.748278 4.869518 14 C 3.785057 4.664799 4.219720 5.306742 3.673012 15 H 4.661287 5.613847 4.869515 5.927910 4.030757 16 H 4.250934 4.961132 4.940316 6.024659 4.609905 17 S 4.060246 4.536492 4.849616 5.796863 4.849668 18 O 4.035522 4.513502 4.574231 5.383741 4.574288 19 O 5.176895 5.554809 6.090130 7.063682 6.090184 6 7 8 9 10 6 H 0.000000 7 C 2.134045 0.000000 8 H 2.492362 1.090426 0.000000 9 C 3.470186 1.472705 2.187644 0.000000 10 C 3.962490 2.526358 3.499103 1.488029 0.000000 11 C 5.306740 3.785057 4.664800 2.493290 1.345903 12 H 6.024648 4.250925 4.961122 2.805339 2.156069 13 H 5.927913 4.661290 5.613852 3.490243 2.135620 14 C 4.569674 2.438028 2.631229 1.345903 2.493291 15 H 4.748275 2.687972 2.417983 2.135619 3.490242 16 H 5.565346 3.455480 3.709826 2.156071 2.805345 17 S 5.796945 4.060352 4.536668 2.977541 2.977501 18 O 5.383836 4.035625 4.513679 3.385885 3.385864 19 O 7.063767 5.177006 5.555000 3.935951 3.935901 11 12 13 14 15 11 C 0.000000 12 H 1.081913 0.000000 13 H 1.081830 1.795272 0.000000 14 C 2.960319 2.753013 4.041235 0.000000 15 H 4.041237 3.782867 5.121486 1.081830 0.000000 16 H 2.753013 2.164815 3.782864 1.081913 1.795271 17 S 2.801791 2.673724 3.462392 2.801814 3.462458 18 O 3.580093 3.799025 4.104623 3.580065 4.104618 19 O 3.362430 2.789318 3.932483 3.362497 3.932615 16 17 18 19 16 H 0.000000 17 S 2.673671 0.000000 18 O 3.798939 1.404682 0.000000 19 O 2.789306 1.407704 2.648361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831279 0.6602464 0.6332792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7453452809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742834984879E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000269753 -0.000006222 -0.000204511 2 1 -0.000019570 0.000000042 -0.000015044 3 6 0.000096246 -0.000006883 0.000505991 4 1 0.000038392 0.000001826 0.000092980 5 6 0.000096291 0.000006872 0.000506222 6 1 0.000038407 -0.000001833 0.000093024 7 6 -0.000269748 0.000006270 -0.000204271 8 1 -0.000019566 -0.000000039 -0.000015000 9 6 -0.000675590 0.000025027 -0.000976803 10 6 -0.000675526 -0.000024891 -0.000976723 11 6 -0.001389495 0.000107020 -0.002329118 12 1 -0.000107927 0.000044594 -0.000153141 13 1 -0.000146728 0.000022716 -0.000297336 14 6 -0.001389638 -0.000106858 -0.002329528 15 1 -0.000146742 -0.000022705 -0.000297397 16 1 -0.000107941 -0.000044589 -0.000153172 17 16 0.002876605 -0.000000183 0.004055438 18 8 0.001536452 -0.000000192 0.001980951 19 8 0.000535831 0.000000029 0.000717437 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055438 RMS 0.000940727 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003158920 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 3.90861 # 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 -1.863647 -1.415930 -0.076487 2 1 0 -1.841079 -2.506046 -0.065101 3 6 0 -2.894700 -0.728906 0.451649 4 1 0 -3.749943 -1.229569 0.903959 5 6 0 -2.894765 0.728798 0.451633 6 1 0 -3.750063 1.229395 0.903914 7 6 0 -1.863761 1.415903 -0.076494 8 1 0 -1.841290 2.506022 -0.065127 9 6 0 -0.719636 0.744105 -0.715827 10 6 0 -0.719597 -0.744042 -0.715862 11 6 0 0.271957 -1.479356 -1.251501 12 1 0 1.101578 -1.078580 -1.818502 13 1 0 0.289694 -2.560118 -1.210296 14 6 0 0.271916 1.479497 -1.251365 15 1 0 0.289594 2.560258 -1.210100 16 1 0 1.101593 1.078797 -1.818336 17 16 0 1.905240 -0.000011 0.515685 18 8 0 1.413963 -0.000024 1.831270 19 8 0 3.118600 -0.000015 -0.197162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090409 0.000000 3 C 1.346848 2.129642 0.000000 4 H 2.134039 2.492435 1.089353 0.000000 5 C 2.437617 3.441146 1.457705 2.184292 0.000000 6 H 3.393744 4.305430 2.184292 2.458964 1.089353 7 C 2.831833 3.922032 2.437617 3.393744 1.346848 8 H 3.922032 5.012068 3.441146 4.305429 2.129641 9 C 2.526513 3.499223 2.874659 3.962557 2.468681 10 C 1.472781 2.187664 2.468680 3.470238 2.874658 11 C 2.438337 2.631836 3.673093 4.569911 4.219567 12 H 3.455572 3.710971 4.609349 5.565236 4.938713 13 H 2.689157 2.419626 4.031844 4.749643 4.870294 14 C 3.784767 4.664389 4.219568 5.306582 3.673094 15 H 4.661716 5.614110 4.870291 5.928735 4.031841 16 H 4.248570 4.958251 4.938722 6.023027 4.609353 17 S 4.069398 4.544494 4.855390 5.800316 4.855442 18 O 4.048092 4.524563 4.582489 5.388657 4.582545 19 O 5.180942 5.558422 6.091963 7.064076 6.092017 6 7 8 9 10 6 H 0.000000 7 C 2.134038 0.000000 8 H 2.492435 1.090409 0.000000 9 C 3.470239 1.472781 2.187663 0.000000 10 C 3.962556 2.526512 3.499223 1.488146 0.000000 11 C 5.306580 3.784767 4.664390 2.492786 1.345651 12 H 6.023016 4.248562 4.958242 2.802658 2.155089 13 H 5.928738 4.661719 5.614114 3.490148 2.135712 14 C 4.569912 2.438336 2.631835 1.345651 2.492787 15 H 4.749640 2.689154 2.419622 2.135711 3.490148 16 H 5.565239 3.455572 3.710966 2.155091 2.802664 17 S 5.800398 4.069504 4.544671 2.993377 2.993336 18 O 5.388750 4.048196 4.524739 3.404949 3.404926 19 O 7.064160 5.181053 5.558612 3.943956 3.943905 11 12 13 14 15 11 C 0.000000 12 H 1.081842 0.000000 13 H 1.081692 1.795557 0.000000 14 C 2.958853 2.748407 4.039863 0.000000 15 H 4.039865 3.777647 5.120376 1.081693 0.000000 16 H 2.748408 2.157377 3.777644 1.081841 1.795555 17 S 2.824716 2.693995 3.484701 2.824741 3.484770 18 O 3.605007 3.818599 4.131486 3.604982 4.131486 19 O 3.376900 2.803645 3.947565 3.376968 3.947698 16 17 18 19 16 H 0.000000 17 S 2.693943 0.000000 18 O 3.818515 1.404321 0.000000 19 O 2.803634 1.407265 2.649589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708822 0.6571741 0.6320998 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4365162406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783613130102E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000270016 -0.000005256 -0.000233192 2 1 -0.000021455 -0.000000032 -0.000021279 3 6 0.000115598 -0.000007657 0.000497644 4 1 0.000040746 0.000001977 0.000091350 5 6 0.000115635 0.000007656 0.000497845 6 1 0.000040759 -0.000001982 0.000091388 7 6 -0.000270006 0.000005299 -0.000232974 8 1 -0.000021450 0.000000035 -0.000021240 9 6 -0.000661857 0.000019778 -0.000957481 10 6 -0.000661804 -0.000019660 -0.000957417 11 6 -0.001242029 0.000121484 -0.002082237 12 1 -0.000100230 0.000041117 -0.000144528 13 1 -0.000125030 0.000021258 -0.000256071 14 6 -0.001242167 -0.000121348 -0.002082599 15 1 -0.000125042 -0.000021250 -0.000256123 16 1 -0.000100244 -0.000041112 -0.000144557 17 16 0.002468856 -0.000000151 0.003607497 18 8 0.001557047 -0.000000182 0.001866370 19 8 0.000502691 0.000000026 0.000737602 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607497 RMS 0.000851617 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 = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002903106 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 4.15290 # 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 -1.865544 -1.416014 -0.078212 2 1 0 -1.842965 -2.506117 -0.067105 3 6 0 -2.893854 -0.728944 0.455141 4 1 0 -3.746841 -1.229526 0.911764 5 6 0 -2.893919 0.728837 0.455126 6 1 0 -3.746960 1.229351 0.911722 7 6 0 -1.865659 1.415987 -0.078218 8 1 0 -1.843176 2.506092 -0.067128 9 6 0 -0.724264 0.744148 -0.722489 10 6 0 -0.724225 -0.744084 -0.722523 11 6 0 0.263678 -1.478516 -1.265527 12 1 0 1.093713 -1.074936 -1.829814 13 1 0 0.280046 -2.559382 -1.230318 14 6 0 0.263636 1.478658 -1.265393 15 1 0 0.279945 2.559523 -1.230126 16 1 0 1.093726 1.075153 -1.829651 17 16 0 1.911295 -0.000012 0.524740 18 8 0 1.422246 -0.000025 1.840865 19 8 0 3.121213 -0.000015 -0.193251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090393 0.000000 3 C 1.346830 2.129660 0.000000 4 H 2.134036 2.492511 1.089345 0.000000 5 C 2.437702 3.441243 1.457781 2.184302 0.000000 6 H 3.393767 4.305464 2.184302 2.458877 1.089345 7 C 2.832001 3.922186 2.437702 3.393767 1.346830 8 H 3.922186 5.012209 3.441243 4.305463 2.129660 9 C 2.526641 3.499320 2.874706 3.962593 2.468687 10 C 1.472833 2.187673 2.468687 3.470268 2.874705 11 C 2.438690 2.632513 3.673223 4.570214 4.219416 12 H 3.455668 3.712075 4.608841 5.565169 4.937181 13 H 2.690390 2.421380 4.032979 4.751090 4.871054 14 C 3.784433 4.663914 4.219418 5.306430 3.673224 15 H 4.662073 5.614274 4.871052 5.929553 4.032977 16 H 4.246261 4.955423 4.937189 6.021461 4.608846 17 S 4.078374 4.552506 4.860622 5.803102 4.860674 18 O 4.061705 4.536788 4.591326 5.393919 4.591383 19 O 5.185174 5.562330 6.093667 7.064200 6.093721 6 7 8 9 10 6 H 0.000000 7 C 2.134036 0.000000 8 H 2.492511 1.090393 0.000000 9 C 3.470268 1.472833 2.187672 0.000000 10 C 3.962592 2.526640 3.499320 1.488232 0.000000 11 C 5.306428 3.784433 4.663915 2.492219 1.345435 12 H 6.021451 4.246253 4.955415 2.800049 2.154171 13 H 5.929555 4.662076 5.614278 3.489963 2.135819 14 C 4.570215 2.438690 2.632511 1.345435 2.492220 15 H 4.751088 2.690387 2.421376 2.135818 3.489963 16 H 5.565173 3.455669 3.712071 2.154172 2.800054 17 S 5.803184 4.078479 4.552682 3.009240 3.009199 18 O 5.394012 4.061808 4.536964 3.425213 3.425189 19 O 7.064284 5.185285 5.562521 3.952412 3.952361 11 12 13 14 15 11 C 0.000000 12 H 1.081783 0.000000 13 H 1.081563 1.795837 0.000000 14 C 2.957175 2.743801 4.038226 0.000000 15 H 4.038228 3.772418 5.118906 1.081563 0.000000 16 H 2.743801 2.150089 3.772416 1.081783 1.795836 17 S 2.847046 2.714374 3.505935 2.847073 3.506006 18 O 3.630135 3.838912 4.157775 3.630113 4.157779 19 O 3.391349 2.818608 3.962082 3.391417 3.962215 16 17 18 19 16 H 0.000000 17 S 2.714324 0.000000 18 O 3.838830 1.404049 0.000000 19 O 2.818598 1.406916 2.650304 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587410 0.6541004 0.6309194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1274186048 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000337 0.000000 -0.000556 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820817613481E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000268098 -0.000003078 -0.000254116 2 1 -0.000022989 0.000000050 -0.000026222 3 6 0.000130858 -0.000008565 0.000482844 4 1 0.000042435 0.000002109 0.000088501 5 6 0.000130890 0.000008571 0.000483022 6 1 0.000042447 -0.000002113 0.000088534 7 6 -0.000268085 0.000003118 -0.000253921 8 1 -0.000022984 -0.000000047 -0.000026186 9 6 -0.000639912 0.000015750 -0.000927827 10 6 -0.000639863 -0.000015648 -0.000927771 11 6 -0.001115028 0.000119601 -0.001862260 12 1 -0.000092604 0.000036279 -0.000135186 13 1 -0.000107978 0.000018800 -0.000220988 14 6 -0.001115156 -0.000119487 -0.001862577 15 1 -0.000107991 -0.000018792 -0.000221032 16 1 -0.000092616 -0.000036275 -0.000135213 17 16 0.002121914 -0.000000122 0.003217760 18 8 0.001555516 -0.000000173 0.001753505 19 8 0.000469245 0.000000023 0.000739134 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217760 RMS 0.000773288 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 = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002747442 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 4.39721 # 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 -1.867572 -1.416098 -0.080240 2 1 0 -1.845130 -2.506195 -0.069690 3 6 0 -2.892847 -0.728978 0.458829 4 1 0 -3.743404 -1.229485 0.920028 5 6 0 -2.892912 0.728870 0.458816 6 1 0 -3.743523 1.229310 0.919989 7 6 0 -1.867687 1.416072 -0.080244 8 1 0 -1.845340 2.506171 -0.069711 9 6 0 -0.729115 0.744180 -0.729519 10 6 0 -0.729075 -0.744116 -0.729553 11 6 0 0.255530 -1.477653 -1.279251 12 1 0 1.085741 -1.071487 -1.841325 13 1 0 0.270862 -2.558571 -1.249250 14 6 0 0.255487 1.477796 -1.279120 15 1 0 0.270760 2.558713 -1.249061 16 1 0 1.085754 1.071704 -1.841164 17 16 0 1.917000 -0.000012 0.533582 18 8 0 1.431231 -0.000026 1.850717 19 8 0 3.123863 -0.000015 -0.189009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090379 0.000000 3 C 1.346818 2.129681 0.000000 4 H 2.134035 2.492584 1.089339 0.000000 5 C 2.437784 3.441339 1.457849 2.184310 0.000000 6 H 3.393794 4.305503 2.184310 2.458796 1.089339 7 C 2.832170 3.922346 2.437784 3.393793 1.346818 8 H 3.922346 5.012366 3.441339 4.305503 2.129681 9 C 2.526747 3.499400 2.874735 3.962613 2.468682 10 C 1.472869 2.187674 2.468681 3.470285 2.874734 11 C 2.439053 2.633194 3.673379 4.570546 4.219278 12 H 3.455754 3.713096 4.608382 5.565131 4.935748 13 H 2.691603 2.423123 4.034104 4.752533 4.871778 14 C 3.784087 4.663420 4.219280 5.306293 3.673380 15 H 4.662374 5.614374 4.871777 5.930338 4.034103 16 H 4.244072 4.952732 4.935756 6.020002 4.608386 17 S 4.087183 4.560538 4.865347 5.805267 4.865399 18 O 4.076268 4.550098 4.600693 5.399500 4.600749 19 O 5.189562 5.566513 6.095234 7.064059 6.095288 6 7 8 9 10 6 H 0.000000 7 C 2.134035 0.000000 8 H 2.492584 1.090379 0.000000 9 C 3.470286 1.472869 2.187674 0.000000 10 C 3.962612 2.526747 3.499400 1.488296 0.000000 11 C 5.306291 3.784087 4.663421 2.491641 1.345248 12 H 6.019993 4.244065 4.952725 2.797581 2.153316 13 H 5.930340 4.662376 5.614378 3.489734 2.135933 14 C 4.570547 2.439053 2.633192 1.345248 2.491641 15 H 4.752531 2.691601 2.423119 2.135931 3.489734 16 H 5.565134 3.455754 3.713092 2.153317 2.797586 17 S 5.805347 4.087289 4.560715 3.025090 3.025048 18 O 5.399593 4.076372 4.550273 3.446528 3.446504 19 O 7.064142 5.189673 5.566703 3.961239 3.961188 11 12 13 14 15 11 C 0.000000 12 H 1.081734 0.000000 13 H 1.081443 1.796107 0.000000 14 C 2.955448 2.739386 4.036507 0.000000 15 H 4.036508 3.767403 5.117285 1.081443 0.000000 16 H 2.739386 2.143191 3.767401 1.081734 1.796106 17 S 2.868845 2.734819 3.526257 2.868873 3.526330 18 O 3.655456 3.859866 4.183588 3.655436 4.183596 19 O 3.405786 2.834103 3.976171 3.405856 3.976305 16 17 18 19 16 H 0.000000 17 S 2.734770 0.000000 18 O 3.859786 1.403858 0.000000 19 O 2.834094 1.406648 2.650563 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7467025 0.6510338 0.6297346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8181949410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854849653268E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.87D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263766 -0.000000301 -0.000266754 2 1 -0.000024032 0.000000251 -0.000029693 3 6 0.000141550 -0.000009502 0.000462061 4 1 0.000043384 0.000002219 0.000084574 5 6 0.000141577 0.000009513 0.000462217 6 1 0.000043395 -0.000002221 0.000084602 7 6 -0.000263749 0.000000337 -0.000266577 8 1 -0.000024026 -0.000000248 -0.000029661 9 6 -0.000612407 0.000012662 -0.000890093 10 6 -0.000612365 -0.000012575 -0.000890048 11 6 -0.001005904 0.000108751 -0.001668490 12 1 -0.000085377 0.000030994 -0.000125838 13 1 -0.000094524 0.000015982 -0.000191444 14 6 -0.001006024 -0.000108655 -0.001668769 15 1 -0.000094536 -0.000015976 -0.000191482 16 1 -0.000085389 -0.000030990 -0.000125863 17 16 0.001831936 -0.000000094 0.002883110 18 8 0.001535156 -0.000000167 0.001643482 19 8 0.000435098 0.000000019 0.000724666 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883110 RMS 0.000704636 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 = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002714044 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 4.64151 # 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 -1.869714 -1.416178 -0.082536 2 1 0 -1.847550 -2.506275 -0.072792 3 6 0 -2.891696 -0.729008 0.462663 4 1 0 -3.739677 -1.229448 0.928643 5 6 0 -2.891760 0.728900 0.462651 6 1 0 -3.739794 1.229273 0.928607 7 6 0 -1.869829 1.416152 -0.082539 8 1 0 -1.847760 2.506251 -0.072809 9 6 0 -0.734142 0.744205 -0.736848 10 6 0 -0.734102 -0.744139 -0.736881 11 6 0 0.247490 -1.476821 -1.292678 12 1 0 1.077697 -1.068306 -1.852971 13 1 0 0.262026 -2.557756 -1.267184 14 6 0 0.247446 1.476965 -1.292549 15 1 0 0.261923 2.557899 -1.266999 16 1 0 1.077708 1.068524 -1.852813 17 16 0 1.922393 -0.000012 0.542237 18 8 0 1.440843 -0.000027 1.860791 19 8 0 3.126527 -0.000015 -0.184514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090366 0.000000 3 C 1.346808 2.129702 0.000000 4 H 2.134036 2.492649 1.089334 0.000000 5 C 2.437861 3.441429 1.457908 2.184317 0.000000 6 H 3.393821 4.305544 2.184317 2.458722 1.089334 7 C 2.832330 3.922503 2.437861 3.393821 1.346808 8 H 3.922503 5.012526 3.441429 4.305544 2.129702 9 C 2.526837 3.499467 2.874756 3.962626 2.468674 10 C 1.472895 2.187671 2.468673 3.470299 2.874754 11 C 2.439401 2.633836 3.673545 4.570882 4.219156 12 H 3.455819 3.714009 4.607967 5.565108 4.934435 13 H 2.692751 2.424775 4.035177 4.753912 4.872454 14 C 3.783751 4.662940 4.219158 5.306177 3.673546 15 H 4.662630 5.614434 4.872453 5.931074 4.035176 16 H 4.242043 4.950232 4.934442 6.018668 4.607971 17 S 4.095845 4.568598 4.869622 5.806880 4.869674 18 O 4.091674 4.564378 4.610539 5.405382 4.610594 19 O 5.194068 5.570930 6.096661 7.063665 6.096714 6 7 8 9 10 6 H 0.000000 7 C 2.134036 0.000000 8 H 2.492649 1.090366 0.000000 9 C 3.470299 1.472895 2.187670 0.000000 10 C 3.962625 2.526836 3.499466 1.488344 0.000000 11 C 5.306175 3.783751 4.662941 2.491085 1.345086 12 H 6.018660 4.242036 4.950226 2.795297 2.152523 13 H 5.931075 4.662632 5.614436 3.489491 2.136047 14 C 4.570882 2.439400 2.633834 1.345086 2.491085 15 H 4.753911 2.692749 2.424772 2.136046 3.489491 16 H 5.565111 3.455820 3.714006 2.152524 2.795301 17 S 5.806961 4.095951 4.568774 3.040904 3.040861 18 O 5.405474 4.091777 4.564554 3.468741 3.468715 19 O 7.063749 5.194179 5.571120 3.970352 3.970300 11 12 13 14 15 11 C 0.000000 12 H 1.081691 0.000000 13 H 1.081333 1.796365 0.000000 14 C 2.953786 2.735287 4.034827 0.000000 15 H 4.034828 3.762741 5.115655 1.081333 0.000000 16 H 2.735287 2.136830 3.762739 1.081691 1.796364 17 S 2.890186 2.755320 3.545825 2.890216 3.545900 18 O 3.680948 3.881382 4.209015 3.680931 4.209027 19 O 3.420210 2.850035 3.989934 3.420280 3.990070 16 17 18 19 16 H 0.000000 17 S 2.755272 0.000000 18 O 3.881304 1.403736 0.000000 19 O 2.850027 1.406451 2.650434 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347700 0.6479795 0.6285421 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5090631443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886060944055E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000257017 0.000002572 -0.000271440 2 1 -0.000024522 0.000000522 -0.000031694 3 6 0.000147591 -0.000010378 0.000436213 4 1 0.000043573 0.000002303 0.000079771 5 6 0.000147615 0.000010394 0.000436351 6 1 0.000043583 -0.000002305 0.000079795 7 6 -0.000256998 -0.000002539 -0.000271282 8 1 -0.000024517 -0.000000519 -0.000031666 9 6 -0.000581505 0.000010322 -0.000846511 10 6 -0.000581470 -0.000010247 -0.000846472 11 6 -0.000912162 0.000094206 -0.001499281 12 1 -0.000078758 0.000025884 -0.000116939 13 1 -0.000083794 0.000013230 -0.000166744 14 6 -0.000912274 -0.000094125 -0.001499527 15 1 -0.000083805 -0.000013225 -0.000166777 16 1 -0.000078769 -0.000025880 -0.000116962 17 16 0.001593533 -0.000000072 0.002598698 18 8 0.001499511 -0.000000160 0.001537360 19 8 0.000400187 0.000000017 0.000697108 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598698 RMS 0.000644456 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 = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002805659 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 4.88583 # 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 -1.871951 -1.416251 -0.085056 2 1 0 -1.850188 -2.506353 -0.076319 3 6 0 -2.890426 -0.729034 0.466586 4 1 0 -3.735710 -1.229416 0.937494 5 6 0 -2.890491 0.728926 0.466575 6 1 0 -3.735827 1.229241 0.937460 7 6 0 -1.872065 1.416225 -0.085057 8 1 0 -1.850398 2.506330 -0.076334 9 6 0 -0.739304 0.744223 -0.744408 10 6 0 -0.739264 -0.744157 -0.744441 11 6 0 0.239536 -1.476053 -1.305826 12 1 0 1.069593 -1.065425 -1.864721 13 1 0 0.253446 -2.556980 -1.284232 14 6 0 0.239490 1.476197 -1.305699 15 1 0 0.253342 2.557124 -1.284050 16 1 0 1.069603 1.065643 -1.864565 17 16 0 1.927527 -0.000012 0.550741 18 8 0 1.451002 -0.000028 1.871051 19 8 0 3.129175 -0.000015 -0.179848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090355 0.000000 3 C 1.346800 2.129720 0.000000 4 H 2.134037 2.492705 1.089330 0.000000 5 C 2.437931 3.441511 1.457960 2.184322 0.000000 6 H 3.393847 4.305583 2.184322 2.458656 1.089330 7 C 2.832476 3.922649 2.437931 3.393847 1.346800 8 H 3.922650 5.012683 3.441511 4.305582 2.129720 9 C 2.526911 3.499522 2.874773 3.962637 2.468667 10 C 1.472915 2.187664 2.468667 3.470313 2.874772 11 C 2.439719 2.634417 3.673710 4.571202 4.219052 12 H 3.455859 3.714805 4.607592 5.565091 4.933244 13 H 2.693807 2.426292 4.036172 4.755193 4.873073 14 C 3.783439 4.662493 4.219054 5.306079 3.673711 15 H 4.662849 5.614468 4.873073 5.931751 4.036171 16 H 4.240187 4.947945 4.933251 6.017463 4.607595 17 S 4.104388 4.576689 4.873523 5.808034 4.873574 18 O 4.107805 4.579495 4.620820 5.411553 4.620875 19 O 5.198650 5.575528 6.097946 7.063039 6.097999 6 7 8 9 10 6 H 0.000000 7 C 2.134037 0.000000 8 H 2.492705 1.090355 0.000000 9 C 3.470313 1.472915 2.187664 0.000000 10 C 3.962636 2.526911 3.499522 1.488380 0.000000 11 C 5.306077 3.783438 4.662493 2.490571 1.344943 12 H 6.017455 4.240182 4.947940 2.793212 2.151791 13 H 5.931752 4.662851 5.614471 3.489255 2.136158 14 C 4.571203 2.439719 2.634415 1.344943 2.490571 15 H 4.755192 2.693805 2.426289 2.136158 3.489255 16 H 5.565093 3.455860 3.714802 2.151792 2.793216 17 S 5.808114 4.104493 4.576864 3.056679 3.056635 18 O 5.411644 4.107908 4.579671 3.491702 3.491675 19 O 7.063122 5.198761 5.575717 3.979667 3.979614 11 12 13 14 15 11 C 0.000000 12 H 1.081653 0.000000 13 H 1.081232 1.796607 0.000000 14 C 2.952250 2.731560 4.033258 0.000000 15 H 4.033259 3.758498 5.114103 1.081232 0.000000 16 H 2.731560 2.131068 3.758496 1.081653 1.796606 17 S 2.911159 2.775898 3.564793 2.911191 3.564870 18 O 3.706595 3.903401 4.234141 3.706582 4.234157 19 O 3.434608 2.866317 4.003442 3.434679 4.003578 16 17 18 19 16 H 0.000000 17 S 2.775852 0.000000 18 O 3.903325 1.403672 0.000000 19 O 2.866310 1.406313 2.649991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229488 0.6449400 0.6273392 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2002530969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914756215792E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000248048 0.000005198 -0.000269203 2 1 -0.000024469 0.000000811 -0.000032370 3 6 0.000149230 -0.000011098 0.000406526 4 1 0.000043038 0.000002358 0.000074337 5 6 0.000149252 0.000011117 0.000406645 6 1 0.000043046 -0.000002359 0.000074358 7 6 -0.000248028 -0.000005169 -0.000269059 8 1 -0.000024463 -0.000000808 -0.000032345 9 6 -0.000548885 0.000008578 -0.000799147 10 6 -0.000548856 -0.000008513 -0.000799114 11 6 -0.000831543 0.000079234 -0.001352365 12 1 -0.000072844 0.000021303 -0.000108734 13 1 -0.000075114 0.000010774 -0.000146193 14 6 -0.000831647 -0.000079165 -0.001352582 15 1 -0.000075125 -0.000010769 -0.000146221 16 1 -0.000072855 -0.000021299 -0.000108757 17 16 0.001400368 -0.000000052 0.002358657 18 8 0.001452174 -0.000000154 0.001436106 19 8 0.000364770 0.000000015 0.000659460 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358657 RMS 0.000591582 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 = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002997829 at pt 72 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 5.13016 # 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 -1.874261 -1.416315 -0.087750 2 1 0 -1.853000 -2.506426 -0.080168 3 6 0 -2.889067 -0.729056 0.470543 4 1 0 -3.731563 -1.229387 0.946466 5 6 0 -2.889131 0.728949 0.470533 6 1 0 -3.731679 1.229212 0.946435 7 6 0 -1.874375 1.416290 -0.087750 8 1 0 -1.853209 2.506403 -0.080180 9 6 0 -0.744568 0.744237 -0.752136 10 6 0 -0.744528 -0.744171 -0.752169 11 6 0 0.231642 -1.475362 -1.318725 12 1 0 1.061426 -1.062844 -1.876565 13 1 0 0.245049 -2.556265 -1.300513 14 6 0 0.231596 1.475507 -1.318600 15 1 0 0.244944 2.556410 -1.300335 16 1 0 1.061435 1.063062 -1.876412 17 16 0 1.932457 -0.000013 0.559136 18 8 0 1.461633 -0.000029 1.881470 19 8 0 3.131779 -0.000015 -0.175093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090345 0.000000 3 C 1.346792 2.129733 0.000000 4 H 2.134038 2.492751 1.089326 0.000000 5 C 2.437991 3.441584 1.458006 2.184327 0.000000 6 H 3.393870 4.305618 2.184327 2.458599 1.089326 7 C 2.832605 3.922782 2.437991 3.393870 1.346792 8 H 3.922782 5.012830 3.441584 4.305618 2.129733 9 C 2.526974 3.499568 2.874789 3.962648 2.468665 10 C 1.472931 2.187656 2.468664 3.470328 2.874788 11 C 2.440002 2.634928 3.673864 4.571498 4.218964 12 H 3.455873 3.715488 4.607247 5.565068 4.932169 13 H 2.694764 2.427660 4.037080 4.756361 4.873636 14 C 3.783155 4.662086 4.218966 5.305997 3.673865 15 H 4.663039 5.614488 4.873635 5.932367 4.037080 16 H 4.238505 4.945873 4.932175 6.016377 4.607250 17 S 4.112842 4.584812 4.877135 5.808830 4.877186 18 O 4.124546 4.595306 4.631499 5.418010 4.631555 19 O 5.203265 5.580244 6.099093 7.062203 6.099146 6 7 8 9 10 6 H 0.000000 7 C 2.134038 0.000000 8 H 2.492751 1.090345 0.000000 9 C 3.470328 1.472931 2.187656 0.000000 10 C 3.962647 2.526974 3.499568 1.488408 0.000000 11 C 5.305995 3.783154 4.662087 2.490107 1.344818 12 H 6.016370 4.238500 4.945869 2.791325 2.151113 13 H 5.932367 4.663040 5.614491 3.489036 2.136265 14 C 4.571498 2.440002 2.634927 1.344818 2.490107 15 H 4.756360 2.694763 2.427658 2.136264 3.489036 16 H 5.565071 3.455873 3.715485 2.151114 2.791328 17 S 5.808910 4.112948 4.584987 3.072426 3.072383 18 O 5.418101 4.124650 4.595481 3.515272 3.515244 19 O 7.062286 5.203376 5.580434 3.989105 3.989053 11 12 13 14 15 11 C 0.000000 12 H 1.081618 0.000000 13 H 1.081139 1.796834 0.000000 14 C 2.950869 2.728217 4.031835 0.000000 15 H 4.031836 3.754688 5.112674 1.081139 0.000000 16 H 2.728216 2.125905 3.754686 1.081618 1.796834 17 S 2.931857 2.796595 3.583303 2.931890 3.583382 18 O 3.732389 3.925884 4.259041 3.732378 4.259060 19 O 3.448962 2.882877 4.016739 3.449034 4.016876 16 17 18 19 16 H 0.000000 17 S 2.796551 0.000000 18 O 3.925812 1.403653 0.000000 19 O 2.882871 1.406224 2.649309 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112444 0.6419149 0.6261234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8919573909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941199363945E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000237231 0.000007385 -0.000261465 2 1 -0.000023933 0.000001076 -0.000031958 3 6 0.000146982 -0.000011591 0.000374355 4 1 0.000041862 0.000002382 0.000068526 5 6 0.000147001 0.000011611 0.000374462 6 1 0.000041870 -0.000002382 0.000068544 7 6 -0.000237209 -0.000007358 -0.000261338 8 1 -0.000023927 -0.000001073 -0.000031936 9 6 -0.000515791 0.000007311 -0.000749862 10 6 -0.000515767 -0.000007254 -0.000749835 11 6 -0.000762070 0.000065552 -0.001225165 12 1 -0.000067651 0.000017387 -0.000101319 13 1 -0.000067994 0.000008703 -0.000129123 14 6 -0.000762165 -0.000065494 -0.001225358 15 1 -0.000068003 -0.000008699 -0.000129147 16 1 -0.000067662 -0.000017384 -0.000101339 17 16 0.001245701 -0.000000035 0.002156700 18 8 0.001396659 -0.000000148 0.001340536 19 8 0.000329328 0.000000013 0.000614718 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156700 RMS 0.000544976 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 = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003249192 at pt 72 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 5.37449 # 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 -1.876624 -1.416371 -0.090570 2 1 0 -1.855936 -2.506493 -0.084234 3 6 0 -2.887650 -0.729076 0.474480 4 1 0 -3.727296 -1.229361 0.955452 5 6 0 -2.887714 0.728969 0.474472 6 1 0 -3.727412 1.229187 0.955423 7 6 0 -1.876738 1.416345 -0.090569 8 1 0 -1.856144 2.506470 -0.084243 9 6 0 -0.749907 0.744248 -0.759974 10 6 0 -0.749866 -0.744181 -0.760006 11 6 0 0.223787 -1.474751 -1.331410 12 1 0 1.053182 -1.060543 -1.888513 13 1 0 0.236776 -2.555619 -1.316145 14 6 0 0.223740 1.474897 -1.331287 15 1 0 0.236669 2.555765 -1.315970 16 1 0 1.053190 1.060761 -1.888362 17 16 0 1.937241 -0.000013 0.567466 18 8 0 1.472664 -0.000031 1.892023 19 8 0 3.134312 -0.000015 -0.170325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090337 0.000000 3 C 1.346785 2.129743 0.000000 4 H 2.134038 2.492789 1.089323 0.000000 5 C 2.438044 3.441647 1.458045 2.184330 0.000000 6 H 3.393890 4.305648 2.184330 2.458548 1.089323 7 C 2.832716 3.922898 2.438044 3.393890 1.346785 8 H 3.922899 5.012962 3.441647 4.305648 2.129743 9 C 2.527027 3.499606 2.874806 3.962659 2.468665 10 C 1.472945 2.187647 2.468665 3.470344 2.874805 11 C 2.440250 2.635372 3.674005 4.571762 4.218889 12 H 3.455861 3.716068 4.606925 5.565034 4.931197 13 H 2.695623 2.428881 4.037900 4.757413 4.874143 14 C 3.782900 4.661722 4.218891 5.305928 3.674005 15 H 4.663204 5.614501 4.874142 5.932921 4.037900 16 H 4.236986 4.944005 4.931202 6.015395 4.606928 17 S 4.121244 4.592967 4.880549 5.809373 4.880600 18 O 4.141790 4.611672 4.642550 5.424759 4.642606 19 O 5.207870 5.585017 6.100109 7.061185 6.100162 6 7 8 9 10 6 H 0.000000 7 C 2.134038 0.000000 8 H 2.492789 1.090337 0.000000 9 C 3.470344 1.472945 2.187647 0.000000 10 C 3.962658 2.527027 3.499606 1.488429 0.000000 11 C 5.305926 3.782900 4.661722 2.489694 1.344706 12 H 6.015389 4.236981 4.944001 2.789623 2.150487 13 H 5.932922 4.663205 5.614503 3.488838 2.136366 14 C 4.571763 2.440250 2.635371 1.344706 2.489694 15 H 4.757413 2.695622 2.428879 2.136365 3.488838 16 H 5.565036 3.455861 3.716065 2.150487 2.789626 17 S 5.809452 4.121349 4.593142 3.088169 3.088125 18 O 5.424849 4.141894 4.611847 3.539330 3.539302 19 O 7.061267 5.207980 5.585206 3.998596 3.998543 11 12 13 14 15 11 C 0.000000 12 H 1.081586 0.000000 13 H 1.081054 1.797046 0.000000 14 C 2.949647 2.725239 4.030565 0.000000 15 H 4.030566 3.751291 5.111384 1.081054 0.000000 16 H 2.725239 2.121304 3.751289 1.081585 1.797046 17 S 2.952374 2.817467 3.601486 2.952407 3.601566 18 O 3.758326 3.948810 4.283783 3.758317 4.283806 19 O 3.463253 2.899654 4.029855 3.463326 4.029993 16 17 18 19 16 H 0.000000 17 S 2.817424 0.000000 18 O 3.948740 1.403667 0.000000 19 O 2.899649 1.406170 2.648462 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996613 0.6389024 0.6248917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5843095670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965621192739E-02 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225068 0.000009062 -0.000249807 2 1 -0.000023010 0.000001286 -0.000030723 3 6 0.000141549 -0.000011824 0.000341062 4 1 0.000040161 0.000002375 0.000062581 5 6 0.000141560 0.000011849 0.000341149 6 1 0.000040165 -0.000002374 0.000062590 7 6 -0.000225046 -0.000009041 -0.000249700 8 1 -0.000023004 -0.000001284 -0.000030711 9 6 -0.000483150 0.000006421 -0.000700283 10 6 -0.000483122 -0.000006375 -0.000700252 11 6 -0.000702045 0.000053841 -0.001115063 12 1 -0.000063138 0.000014137 -0.000094686 13 1 -0.000062074 0.000007018 -0.000114925 14 6 -0.000702125 -0.000053792 -0.001115221 15 1 -0.000062083 -0.000007015 -0.000114944 16 1 -0.000063145 -0.000014133 -0.000094702 17 16 0.001122854 -0.000000035 0.001986630 18 8 0.001336265 -0.000000129 0.001251262 19 8 0.000294458 0.000000012 0.000565744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986630 RMS 0.000503771 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 = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003518263 at pt 72 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 5.61883 # 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 -1.879022 -1.416418 -0.093471 2 1 0 -1.858951 -2.506551 -0.088420 3 6 0 -2.886204 -0.729094 0.478351 4 1 0 -3.722966 -1.229339 0.964354 5 6 0 -2.886267 0.728987 0.478343 6 1 0 -3.723081 1.229164 0.964327 7 6 0 -1.879136 1.416393 -0.093468 8 1 0 -1.859160 2.506528 -0.088427 9 6 0 -0.755295 0.744256 -0.767872 10 6 0 -0.755254 -0.744189 -0.767904 11 6 0 0.215949 -1.474216 -1.343915 12 1 0 1.044844 -1.058497 -1.900579 13 1 0 0.228581 -2.555043 -1.331237 14 6 0 0.215901 1.474362 -1.343795 15 1 0 0.228473 2.555189 -1.331064 16 1 0 1.044851 1.058716 -1.900430 17 16 0 1.941936 -0.000013 0.575774 18 8 0 1.484037 -0.000032 1.902692 19 8 0 3.136749 -0.000015 -0.165612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090330 0.000000 3 C 1.346777 2.129749 0.000000 4 H 2.134039 2.492821 1.089319 0.000000 5 C 2.438088 3.441700 1.458080 2.184333 0.000000 6 H 3.393905 4.305674 2.184333 2.458503 1.089319 7 C 2.832810 3.922999 2.438088 3.393905 1.346777 8 H 3.922999 5.013079 3.441701 4.305673 2.129749 9 C 2.527072 3.499637 2.874822 3.962670 2.468669 10 C 1.472958 2.187639 2.468668 3.470361 2.874821 11 C 2.440463 2.635754 3.674128 4.571994 4.218824 12 H 3.455827 3.716558 4.606620 5.564983 4.930315 13 H 2.696391 2.429966 4.038636 4.758356 4.874598 14 C 3.782674 4.661399 4.218825 5.305867 3.674128 15 H 4.663350 5.614509 4.874598 5.933419 4.038635 16 H 4.235613 4.942324 4.930319 6.014504 4.606622 17 S 4.129626 4.601155 4.883849 5.809763 4.883900 18 O 4.159445 4.628470 4.653953 5.431809 4.654008 19 O 5.212424 5.589786 6.101000 7.060011 6.101053 6 7 8 9 10 6 H 0.000000 7 C 2.134039 0.000000 8 H 2.492821 1.090330 0.000000 9 C 3.470361 1.472958 2.187638 0.000000 10 C 3.962669 2.527071 3.499637 1.488446 0.000000 11 C 5.305866 3.782673 4.661399 2.489329 1.344606 12 H 6.014499 4.235609 4.942320 2.788090 2.149906 13 H 5.933420 4.663351 5.614511 3.488663 2.136461 14 C 4.571995 2.440463 2.635753 1.344605 2.489330 15 H 4.758355 2.696389 2.429964 2.136460 3.488663 16 H 5.564985 3.455827 3.716556 2.149906 2.788092 17 S 5.809843 4.129732 4.601330 3.103929 3.103886 18 O 5.431899 4.159549 4.628645 3.563774 3.563745 19 O 7.060093 5.212535 5.589975 4.008075 4.008022 11 12 13 14 15 11 C 0.000000 12 H 1.081555 0.000000 13 H 1.080976 1.797244 0.000000 14 C 2.948577 2.722596 4.029444 0.000000 15 H 4.029445 3.748271 5.110232 1.080976 0.000000 16 H 2.722595 2.117213 3.748270 1.081555 1.797243 17 S 2.972795 2.838571 3.619455 2.972830 3.619536 18 O 3.784405 3.972166 4.308427 3.784399 4.308453 19 O 3.477462 2.916601 4.042808 3.477535 4.042946 16 17 18 19 16 H 0.000000 17 S 2.838530 0.000000 18 O 3.972098 1.403703 0.000000 19 O 2.916597 1.406141 2.647516 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882036 0.6358996 0.6236415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2773890492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988226921083E-02 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212067 0.000010241 -0.000235688 2 1 -0.000021818 0.000001429 -0.000028956 3 6 0.000133667 -0.000011783 0.000307832 4 1 0.000038069 0.000002337 0.000056706 5 6 0.000133680 0.000011806 0.000307905 6 1 0.000038074 -0.000002336 0.000056718 7 6 -0.000212054 -0.000010217 -0.000235600 8 1 -0.000021814 -0.000001427 -0.000028941 9 6 -0.000451654 0.000005809 -0.000651762 10 6 -0.000451635 -0.000005767 -0.000651740 11 6 -0.000649995 0.000044182 -0.001019567 12 1 -0.000059236 0.000011480 -0.000088779 13 1 -0.000057103 0.000005674 -0.000103071 14 6 -0.000650063 -0.000044141 -0.001019708 15 1 -0.000057110 -0.000005670 -0.000103089 16 1 -0.000059244 -0.000011479 -0.000088793 17 16 0.001025544 -0.000000026 0.001842684 18 8 0.001273929 -0.000000122 0.001168721 19 8 0.000260827 0.000000011 0.000515128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842684 RMS 0.000467261 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 = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003772312 at pt 71 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 5.86317 # 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 -1.881440 -1.416457 -0.096414 2 1 0 -1.862005 -2.506600 -0.092644 3 6 0 -2.884758 -0.729109 0.482113 4 1 0 -3.718627 -1.229319 0.973093 5 6 0 -2.884821 0.729002 0.482106 6 1 0 -3.718742 1.229144 0.973067 7 6 0 -1.881554 1.416432 -0.096411 8 1 0 -1.862213 2.506578 -0.092649 9 6 0 -0.760717 0.744263 -0.775789 10 6 0 -0.760676 -0.744195 -0.775821 11 6 0 0.208111 -1.473749 -1.356272 12 1 0 1.036394 -1.056678 -1.912778 13 1 0 0.220426 -2.554532 -1.345880 14 6 0 0.208062 1.473896 -1.356153 15 1 0 0.220317 2.554679 -1.345709 16 1 0 1.036400 1.056896 -1.912632 17 16 0 1.946589 -0.000013 0.584095 18 8 0 1.495700 -0.000033 1.913462 19 8 0 3.139070 -0.000014 -0.161012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090323 0.000000 3 C 1.346769 2.129752 0.000000 4 H 2.134038 2.492847 1.089315 0.000000 5 C 2.438125 3.441746 1.458111 2.184335 0.000000 6 H 3.393917 4.305694 2.184335 2.458463 1.089315 7 C 2.832889 3.923083 2.438125 3.393917 1.346769 8 H 3.923083 5.013178 3.441746 4.305694 2.129752 9 C 2.527109 3.499662 2.874838 3.962681 2.468674 10 C 1.472971 2.187631 2.468674 3.470377 2.874837 11 C 2.440645 2.636080 3.674233 4.572194 4.218765 12 H 3.455774 3.716972 4.606326 5.564915 4.929508 13 H 2.697076 2.430929 4.039294 4.759197 4.875007 14 C 3.782473 4.661114 4.218766 5.305812 3.674234 15 H 4.663479 5.614516 4.875006 5.933865 4.039293 16 H 4.234372 4.940811 4.929512 6.013689 4.606328 17 S 4.138020 4.609376 4.887115 5.810093 4.887166 18 O 4.177432 4.645593 4.665696 5.439176 4.665752 19 O 5.216896 5.594497 6.101777 7.058710 6.101830 6 7 8 9 10 6 H 0.000000 7 C 2.134038 0.000000 8 H 2.492847 1.090323 0.000000 9 C 3.470377 1.472971 2.187631 0.000000 10 C 3.962680 2.527108 3.499662 1.488458 0.000000 11 C 5.305811 3.782473 4.661114 2.489009 1.344515 12 H 6.013684 4.234369 4.940808 2.786707 2.149366 13 H 5.933866 4.663480 5.614517 3.488508 2.136550 14 C 4.572194 2.440645 2.636079 1.344515 2.489009 15 H 4.759196 2.697075 2.430927 2.136549 3.488508 16 H 5.564916 3.455774 3.716970 2.149367 2.786709 17 S 5.810172 4.138125 4.609550 3.119733 3.119689 18 O 5.439266 4.177536 4.645768 3.588518 3.588489 19 O 7.058792 5.217006 5.594686 4.017491 4.017438 11 12 13 14 15 11 C 0.000000 12 H 1.081527 0.000000 13 H 1.080903 1.797427 0.000000 14 C 2.947645 2.720251 4.028460 0.000000 15 H 4.028460 3.745590 5.109210 1.080903 0.000000 16 H 2.720251 2.113574 3.745589 1.081527 1.797427 17 S 2.993197 2.859960 3.637307 2.993233 3.637390 18 O 3.810628 3.995945 4.333024 3.810624 4.333053 19 O 3.491570 2.933679 4.055608 3.491644 4.055747 16 17 18 19 16 H 0.000000 17 S 2.859920 0.000000 18 O 3.995879 1.403752 0.000000 19 O 2.933676 1.406128 2.646527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768752 0.6329034 0.6223699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9712394132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100920217417E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198817 0.000010978 -0.000220417 2 1 -0.000020451 0.000001504 -0.000026883 3 6 0.000124129 -0.000011513 0.000275676 4 1 0.000035723 0.000002272 0.000051074 5 6 0.000124144 0.000011531 0.000275747 6 1 0.000035731 -0.000002274 0.000051092 7 6 -0.000198800 -0.000010953 -0.000220337 8 1 -0.000020448 -0.000001501 -0.000026863 9 6 -0.000421807 0.000005429 -0.000605391 10 6 -0.000421800 -0.000005390 -0.000605379 11 6 -0.000604692 0.000036385 -0.000936468 12 1 -0.000055867 0.000009328 -0.000083508 13 1 -0.000052880 0.000004612 -0.000093108 14 6 -0.000604761 -0.000036350 -0.000936607 15 1 -0.000052886 -0.000004610 -0.000093125 16 1 -0.000055876 -0.000009326 -0.000083525 17 16 0.000948239 0.000000001 0.001719873 18 8 0.001212169 -0.000000133 0.001093011 19 8 0.000228948 0.000000008 0.000465138 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719873 RMS 0.000434882 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003993994 at pt 71 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 6.10751 # 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 -1.883865 -1.416489 -0.099370 2 1 0 -1.865064 -2.506641 -0.096840 3 6 0 -2.883338 -0.729122 0.485736 4 1 0 -3.714324 -1.229301 0.981601 5 6 0 -2.883401 0.729016 0.485730 6 1 0 -3.714438 1.229126 0.981578 7 6 0 -1.883978 1.416465 -0.099365 8 1 0 -1.865271 2.506619 -0.096841 9 6 0 -0.766156 0.744267 -0.783691 10 6 0 -0.766115 -0.744199 -0.783723 11 6 0 0.200259 -1.473345 -1.368503 12 1 0 1.027816 -1.055058 -1.925125 13 1 0 0.212285 -2.554080 -1.360147 14 6 0 0.200209 1.473492 -1.368386 15 1 0 0.212175 2.554228 -1.359979 16 1 0 1.027821 1.055278 -1.924981 17 16 0 1.951240 -0.000013 0.592457 18 8 0 1.507616 -0.000034 1.924323 19 8 0 3.141259 -0.000014 -0.156567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090317 0.000000 3 C 1.346762 2.129753 0.000000 4 H 2.134038 2.492869 1.089311 0.000000 5 C 2.438156 3.441784 1.458138 2.184336 0.000000 6 H 3.393925 4.305709 2.184336 2.458427 1.089311 7 C 2.832954 3.923153 2.438156 3.393925 1.346762 8 H 3.923153 5.013260 3.441784 4.305709 2.129753 9 C 2.527140 3.499681 2.874853 3.962691 2.468681 10 C 1.472983 2.187624 2.468681 3.470393 2.874852 11 C 2.440800 2.636359 3.674321 4.572363 4.218712 12 H 3.455705 3.717321 4.606040 5.564828 4.928769 13 H 2.697688 2.431785 4.039881 4.759946 4.875372 14 C 3.782295 4.660863 4.218713 5.305760 3.674322 15 H 4.663594 5.614521 4.875372 5.934263 4.039880 16 H 4.233249 4.939448 4.928772 6.012940 4.606042 17 S 4.146451 4.617628 4.890412 5.810438 4.890462 18 O 4.195691 4.662955 4.677775 5.446878 4.677830 19 O 5.221258 5.599108 6.102451 7.057307 6.102504 6 7 8 9 10 6 H 0.000000 7 C 2.134038 0.000000 8 H 2.492869 1.090317 0.000000 9 C 3.470393 1.472983 2.187624 0.000000 10 C 3.962690 2.527139 3.499681 1.488466 0.000000 11 C 5.305759 3.782295 4.660863 2.488728 1.344433 12 H 6.012936 4.233246 4.939445 2.785459 2.148865 13 H 5.934264 4.663595 5.614522 3.488373 2.136633 14 C 4.572364 2.440800 2.636358 1.344433 2.488728 15 H 4.759945 2.697687 2.431783 2.136633 3.488373 16 H 5.564829 3.455705 3.717320 2.148865 2.785460 17 S 5.810517 4.146555 4.617801 3.135598 3.135554 18 O 5.446968 4.195795 4.663131 3.613498 3.613467 19 O 7.057389 5.221369 5.599296 4.026801 4.026748 11 12 13 14 15 11 C 0.000000 12 H 1.081500 0.000000 13 H 1.080835 1.797597 0.000000 14 C 2.946836 2.718172 4.027599 0.000000 15 H 4.027599 3.743208 5.108308 1.080835 0.000000 16 H 2.718171 2.110336 3.743207 1.081500 1.797597 17 S 3.013636 2.881675 3.655117 3.013673 3.655201 18 O 3.836996 4.020141 4.357612 3.836995 4.357644 19 O 3.505563 2.950857 4.068260 3.505638 4.068400 16 17 18 19 16 H 0.000000 17 S 2.881637 0.000000 18 O 4.020078 1.403806 0.000000 19 O 2.950855 1.406123 2.645542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656811 0.6299110 0.6210743 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6658946768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102871696600E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185818 0.000011343 -0.000205074 2 1 -0.000019018 0.000001519 -0.000024694 3 6 0.000113668 -0.000011060 0.000245401 4 1 0.000033248 0.000002190 0.000045809 5 6 0.000113682 0.000011080 0.000245469 6 1 0.000033254 -0.000002190 0.000045820 7 6 -0.000185797 -0.000011324 -0.000204993 8 1 -0.000019014 -0.000001517 -0.000024680 9 6 -0.000393966 0.000005206 -0.000561917 10 6 -0.000393955 -0.000005171 -0.000561902 11 6 -0.000565118 0.000030169 -0.000863921 12 1 -0.000052948 0.000007585 -0.000078778 13 1 -0.000049254 0.000003773 -0.000084665 14 6 -0.000565184 -0.000030139 -0.000864046 15 1 -0.000049261 -0.000003771 -0.000084680 16 1 -0.000052956 -0.000007582 -0.000078793 17 16 0.000886150 0.000000012 0.001613955 18 8 0.001152942 -0.000000129 0.001024147 19 8 0.000199344 0.000000006 0.000417541 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613955 RMS 0.000406170 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 = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004168058 at pt 71 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 6.35185 # 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 -1.886288 -1.416515 -0.102316 2 1 0 -1.868102 -2.506674 -0.100958 3 6 0 -2.881964 -0.729134 0.489194 4 1 0 -3.710095 -1.229284 0.989832 5 6 0 -2.882027 0.729028 0.489189 6 1 0 -3.710209 1.229110 0.989811 7 6 0 -1.886401 1.416491 -0.102310 8 1 0 -1.868308 2.506652 -0.100958 9 6 0 -0.771602 0.744270 -0.791553 10 6 0 -0.771561 -0.744202 -0.791584 11 6 0 0.192382 -1.472995 -1.380627 12 1 0 1.019101 -1.053617 -1.937625 13 1 0 0.204140 -2.553682 -1.374097 14 6 0 0.192332 1.473142 -1.380512 15 1 0 0.204029 2.553830 -1.373931 16 1 0 1.019104 1.053836 -1.937483 17 16 0 1.955918 -0.000013 0.600878 18 8 0 1.519758 -0.000036 1.935265 19 8 0 3.143305 -0.000014 -0.152309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090312 0.000000 3 C 1.346754 2.129752 0.000000 4 H 2.134037 2.492888 1.089307 0.000000 5 C 2.438182 3.441815 1.458163 2.184337 0.000000 6 H 3.393930 4.305720 2.184337 2.458394 1.089307 7 C 2.833006 3.923209 2.438182 3.393930 1.346754 8 H 3.923209 5.013327 3.441815 4.305720 2.129752 9 C 2.527165 3.499696 2.874867 3.962699 2.468689 10 C 1.472994 2.187619 2.468688 3.470408 2.874866 11 C 2.440930 2.636597 3.674393 4.572505 4.218662 12 H 3.455624 3.717615 4.605762 5.564724 4.928088 13 H 2.698233 2.432545 4.040404 4.760612 4.875700 14 C 3.782138 4.660642 4.218663 5.305712 3.674394 15 H 4.663697 5.614525 4.875700 5.934619 4.040404 16 H 4.232231 4.938220 4.928091 6.012249 4.605764 17 S 4.154937 4.625911 4.893791 5.810860 4.893842 18 O 4.214178 4.680495 4.690188 5.454930 4.690244 19 O 5.225493 5.603586 6.103033 7.055826 6.103085 6 7 8 9 10 6 H 0.000000 7 C 2.134037 0.000000 8 H 2.492888 1.090312 0.000000 9 C 3.470408 1.472994 2.187619 0.000000 10 C 3.962699 2.527165 3.499696 1.488472 0.000000 11 C 5.305711 3.782137 4.660642 2.488481 1.344358 12 H 6.012245 4.232228 4.938217 2.784331 2.148398 13 H 5.934619 4.663698 5.614527 3.488255 2.136711 14 C 4.572506 2.440930 2.636596 1.344358 2.488481 15 H 4.760611 2.698233 2.432544 2.136710 3.488254 16 H 5.564726 3.455624 3.717614 2.148399 2.784332 17 S 5.810938 4.155042 4.626083 3.151537 3.151493 18 O 5.455019 4.214283 4.680671 3.638662 3.638631 19 O 7.055908 5.225603 5.603774 4.035975 4.035922 11 12 13 14 15 11 C 0.000000 12 H 1.081475 0.000000 13 H 1.080771 1.797755 0.000000 14 C 2.946137 2.716327 4.026847 0.000000 15 H 4.026847 3.741092 5.107513 1.080771 0.000000 16 H 2.716326 2.107453 3.741091 1.081474 1.797755 17 S 3.034155 2.903739 3.672939 3.034193 3.673023 18 O 3.863506 4.044745 4.382218 3.863507 4.382254 19 O 3.519429 2.968110 4.080769 3.519505 4.080910 16 17 18 19 16 H 0.000000 17 S 2.903703 0.000000 18 O 4.044685 1.403860 0.000000 19 O 2.968110 1.406122 2.644592 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546273 0.6269202 0.6197523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3613951047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104692782890E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173440 0.000011429 -0.000190341 2 1 -0.000017598 0.000001490 -0.000022545 3 6 0.000102879 -0.000010481 0.000217496 4 1 0.000030759 0.000002092 0.000040991 5 6 0.000102892 0.000010500 0.000217555 6 1 0.000030764 -0.000002092 0.000041001 7 6 -0.000173418 -0.000011411 -0.000190268 8 1 -0.000017593 -0.000001488 -0.000022532 9 6 -0.000368372 0.000005098 -0.000521882 10 6 -0.000368360 -0.000005067 -0.000521865 11 6 -0.000530397 0.000025243 -0.000800323 12 1 -0.000050412 0.000006172 -0.000074507 13 1 -0.000046118 0.000003108 -0.000077457 14 6 -0.000530456 -0.000025217 -0.000800435 15 1 -0.000046124 -0.000003107 -0.000077470 16 1 -0.000050419 -0.000006169 -0.000074521 17 16 0.000835485 0.000000022 0.001521617 18 8 0.001097623 -0.000000126 0.000961873 19 8 0.000172305 0.000000004 0.000373614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521617 RMS 0.000380725 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 = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004296702 at pt 71 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 6.59618 # 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 -1.888704 -1.416535 -0.105237 2 1 0 -1.871101 -2.506700 -0.104968 3 6 0 -2.880654 -0.729145 0.492474 4 1 0 -3.705969 -1.229269 0.997755 5 6 0 -2.880717 0.729039 0.492469 6 1 0 -3.706082 1.229095 0.997736 7 6 0 -1.888817 1.416512 -0.105230 8 1 0 -1.871307 2.506678 -0.104966 9 6 0 -0.777048 0.744271 -0.799356 10 6 0 -0.777007 -0.744203 -0.799388 11 6 0 0.184477 -1.472692 -1.392655 12 1 0 1.010244 -1.052332 -1.950276 13 1 0 0.195978 -2.553332 -1.387768 14 6 0 0.184425 1.472841 -1.392541 15 1 0 0.195866 2.553481 -1.387605 16 1 0 1.010246 1.052552 -1.950137 17 16 0 1.960644 -0.000013 0.609369 18 8 0 1.532108 -0.000037 1.946278 19 8 0 3.145204 -0.000014 -0.148253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090307 0.000000 3 C 1.346747 2.129750 0.000000 4 H 2.134037 2.492904 1.089302 0.000000 5 C 2.438203 3.441840 1.458184 2.184337 0.000000 6 H 3.393932 4.305726 2.184337 2.458364 1.089302 7 C 2.833047 3.923252 2.438203 3.393932 1.346747 8 H 3.923252 5.013378 3.441840 4.305726 2.129750 9 C 2.527185 3.499706 2.874880 3.962707 2.468697 10 C 1.473006 2.187615 2.468697 3.470423 2.874879 11 C 2.441040 2.636799 3.674452 4.572623 4.218616 12 H 3.455534 3.717862 4.605493 5.564608 4.927460 13 H 2.698721 2.433221 4.040870 4.761204 4.875993 14 C 3.781998 4.660448 4.218617 5.305665 3.674452 15 H 4.663789 5.614529 4.875993 5.934936 4.040870 16 H 4.231307 4.937113 4.927463 6.011610 4.605494 17 S 4.163494 4.634224 4.897292 5.811404 4.897342 18 O 4.232864 4.698170 4.702936 5.463347 4.702992 19 O 5.229590 5.607911 6.103534 7.054288 6.103586 6 7 8 9 10 6 H 0.000000 7 C 2.134037 0.000000 8 H 2.492904 1.090307 0.000000 9 C 3.470423 1.473006 2.187614 0.000000 10 C 3.962707 2.527185 3.499706 1.488474 0.000000 11 C 5.305664 3.781998 4.660448 2.488265 1.344289 12 H 6.011607 4.231305 4.937110 2.783310 2.147965 13 H 5.934936 4.663790 5.614531 3.488151 2.136783 14 C 4.572624 2.441040 2.636798 1.344289 2.488265 15 H 4.761203 2.698720 2.433220 2.136782 3.488151 16 H 5.564609 3.455534 3.717860 2.147965 2.783311 17 S 5.811482 4.163597 4.634395 3.167558 3.167514 18 O 5.463436 4.232968 4.698346 3.663974 3.663942 19 O 7.054370 5.229700 5.608098 4.044992 4.044939 11 12 13 14 15 11 C 0.000000 12 H 1.081451 0.000000 13 H 1.080712 1.797900 0.000000 14 C 2.945533 2.714690 4.026192 0.000000 15 H 4.026193 3.739211 5.106813 1.080712 0.000000 16 H 2.714690 2.104884 3.739210 1.081451 1.797900 17 S 3.054776 2.926162 3.690805 3.054815 3.690891 18 O 3.890153 4.069742 4.406861 3.890158 4.406900 19 O 3.533161 2.985418 4.093136 3.533237 4.093278 16 17 18 19 16 H 0.000000 17 S 2.926127 0.000000 18 O 4.069684 1.403912 0.000000 19 O 2.985419 1.406120 2.643698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437210 0.6239295 0.6184019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0577977746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106397860185E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161975 0.000011309 -0.000176720 2 1 -0.000016246 0.000001433 -0.000020525 3 6 0.000092252 -0.000009817 0.000192251 4 1 0.000028347 0.000001987 0.000036662 5 6 0.000092265 0.000009835 0.000192305 6 1 0.000028352 -0.000001986 0.000036671 7 6 -0.000161954 -0.000011292 -0.000176656 8 1 -0.000016242 -0.000001432 -0.000020514 9 6 -0.000345132 0.000005063 -0.000485528 10 6 -0.000345123 -0.000005035 -0.000485514 11 6 -0.000499825 0.000021347 -0.000744387 12 1 -0.000048190 0.000005027 -0.000070621 13 1 -0.000043380 0.000002582 -0.000071260 14 6 -0.000499878 -0.000021324 -0.000744488 15 1 -0.000043385 -0.000002580 -0.000071272 16 1 -0.000048197 -0.000005025 -0.000070633 17 16 0.000793299 0.000000032 0.001440279 18 8 0.001047021 -0.000000123 0.000905830 19 8 0.000147990 0.000000000 0.000334122 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440279 RMS 0.000358197 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 = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004383312 at pt 71 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 6.84052 # 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 -1.891111 -1.416551 -0.108126 2 1 0 -1.874052 -2.506719 -0.108854 3 6 0 -2.879419 -0.729154 0.495566 4 1 0 -3.701966 -1.229255 1.005354 5 6 0 -2.879481 0.729049 0.495563 6 1 0 -3.702079 1.229081 1.005336 7 6 0 -1.891223 1.416527 -0.108118 8 1 0 -1.874257 2.506697 -0.108849 9 6 0 -0.782489 0.744271 -0.807090 10 6 0 -0.782447 -0.744202 -0.807121 11 6 0 0.176540 -1.472432 -1.404590 12 1 0 1.001246 -1.051188 -1.963071 13 1 0 0.187795 -2.553025 -1.401191 14 6 0 0.176488 1.472581 -1.404478 15 1 0 0.187682 2.553174 -1.401030 16 1 0 1.001247 1.051407 -1.962934 17 16 0 1.965430 -0.000012 0.617933 18 8 0 1.544653 -0.000039 1.957354 19 8 0 3.146956 -0.000014 -0.144405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090302 0.000000 3 C 1.346740 2.129747 0.000000 4 H 2.134037 2.492918 1.089297 0.000000 5 C 2.438219 3.441860 1.458203 2.184336 0.000000 6 H 3.393932 4.305729 2.184336 2.458337 1.089297 7 C 2.833078 3.923284 2.438219 3.393932 1.346740 8 H 3.923284 5.013416 3.441860 4.305729 2.129747 9 C 2.527201 3.499711 2.874893 3.962714 2.468706 10 C 1.473018 2.187611 2.468706 3.470437 2.874892 11 C 2.441131 2.636969 3.674498 4.572720 4.218574 12 H 3.455436 3.718068 4.605232 5.564481 4.926882 13 H 2.699156 2.433822 4.041286 4.761729 4.876255 14 C 3.781875 4.660277 4.218574 5.305621 3.674499 15 H 4.663871 5.614533 4.876255 5.935218 4.041285 16 H 4.230469 4.936114 4.926884 6.011020 4.605233 17 S 4.172128 4.642566 4.900936 5.812100 4.900986 18 O 4.251728 4.715953 4.716020 5.472138 4.716076 19 O 5.233547 5.612072 6.103966 7.052709 6.104018 6 7 8 9 10 6 H 0.000000 7 C 2.134037 0.000000 8 H 2.492918 1.090302 0.000000 9 C 3.470437 1.473018 2.187611 0.000000 10 C 3.962714 2.527201 3.499711 1.488474 0.000000 11 C 5.305620 3.781875 4.660277 2.488075 1.344226 12 H 6.011017 4.230467 4.936112 2.782387 2.147562 13 H 5.935218 4.663872 5.614534 3.488061 2.136850 14 C 4.572721 2.441131 2.636969 1.344226 2.488075 15 H 4.761729 2.699155 2.433821 2.136849 3.488061 16 H 5.564483 3.455436 3.718067 2.147562 2.782388 17 S 5.812177 4.172231 4.642736 3.183662 3.183618 18 O 5.472227 4.251833 4.716128 3.689409 3.689376 19 O 7.052791 5.233656 5.612259 4.053844 4.053790 11 12 13 14 15 11 C 0.000000 12 H 1.081429 0.000000 13 H 1.080657 1.798034 0.000000 14 C 2.945013 2.713238 4.025623 0.000000 15 H 4.025623 3.737539 5.106199 1.080657 0.000000 16 H 2.713237 2.102595 3.737538 1.081428 1.798034 17 S 3.075508 2.948933 3.708736 3.075547 3.708822 18 O 3.916931 4.095112 4.431549 3.916937 4.431592 19 O 3.546753 3.002763 4.105363 3.546830 4.105506 16 17 18 19 16 H 0.000000 17 S 2.948900 0.000000 18 O 4.095057 1.403959 0.000000 19 O 3.002766 1.406117 2.642870 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329701 0.6209378 0.6170214 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7551795168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108000046931E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000151594 0.000011051 -0.000164464 2 1 -0.000015006 0.000001359 -0.000018701 3 6 0.000082159 -0.000009139 0.000169771 4 1 0.000026070 0.000001879 0.000032823 5 6 0.000082170 0.000009156 0.000169818 6 1 0.000026075 -0.000001879 0.000032830 7 6 -0.000151575 -0.000011035 -0.000164405 8 1 -0.000015002 -0.000001358 -0.000018691 9 6 -0.000324249 0.000005074 -0.000452892 10 6 -0.000324242 -0.000005048 -0.000452879 11 6 -0.000472799 0.000018281 -0.000695070 12 1 -0.000046238 0.000004095 -0.000067059 13 1 -0.000040971 0.000002158 -0.000065888 14 6 -0.000472847 -0.000018262 -0.000695162 15 1 -0.000040976 -0.000002157 -0.000065898 16 1 -0.000046245 -0.000004093 -0.000067071 17 16 0.000757396 0.000000040 0.001368072 18 8 0.001001463 -0.000000121 0.000855498 19 8 0.000126411 -0.000000002 0.000299369 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368072 RMS 0.000338262 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 = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004439684 at pt 71 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 7.08486 # 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 -1.893509 -1.416562 -0.110979 2 1 0 -1.876951 -2.506732 -0.112611 3 6 0 -2.878265 -0.729162 0.498470 4 1 0 -3.698097 -1.229242 1.012625 5 6 0 -2.878328 0.729057 0.498468 6 1 0 -3.698209 1.229069 1.012609 7 6 0 -1.893621 1.416539 -0.110970 8 1 0 -1.877156 2.506710 -0.112604 9 6 0 -0.787922 0.744270 -0.814747 10 6 0 -0.787880 -0.744201 -0.814779 11 6 0 0.168573 -1.472209 -1.416436 12 1 0 0.992112 -1.050167 -1.975996 13 1 0 0.179590 -2.552755 -1.414384 14 6 0 0.168520 1.472358 -1.416325 15 1 0 0.179476 2.552904 -1.414225 16 1 0 0.992112 1.050387 -1.975861 17 16 0 1.970280 -0.000012 0.626569 18 8 0 1.557388 -0.000040 1.968485 19 8 0 3.148564 -0.000014 -0.140760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090297 0.000000 3 C 1.346734 2.129743 0.000000 4 H 2.134036 2.492931 1.089292 0.000000 5 C 2.438232 3.441875 1.458219 2.184334 0.000000 6 H 3.393929 4.305729 2.184334 2.458311 1.089292 7 C 2.833100 3.923306 2.438232 3.393929 1.346734 8 H 3.923306 5.013442 3.441875 4.305729 2.129743 9 C 2.527213 3.499713 2.874905 3.962720 2.468716 10 C 1.473030 2.187609 2.468716 3.470451 2.874904 11 C 2.441207 2.637113 3.674535 4.572800 4.218534 12 H 3.455335 3.718240 4.604981 5.564349 4.926349 13 H 2.699544 2.434356 4.041656 4.762196 4.876490 14 C 3.781765 4.660126 4.218535 5.305579 3.674535 15 H 4.663944 5.614536 4.876489 5.935470 4.041655 16 H 4.229708 4.935212 4.926351 6.010475 4.604982 17 S 4.180843 4.650937 4.904739 5.812963 4.904788 18 O 4.270760 4.733830 4.729438 5.481307 4.729493 19 O 5.237364 5.616068 6.104338 7.051103 6.104390 6 7 8 9 10 6 H 0.000000 7 C 2.134036 0.000000 8 H 2.492931 1.090297 0.000000 9 C 3.470451 1.473030 2.187609 0.000000 10 C 3.962720 2.527212 3.499713 1.488471 0.000000 11 C 5.305578 3.781765 4.660127 2.487909 1.344169 12 H 6.010473 4.229706 4.935211 2.781551 2.147187 13 H 5.935470 4.663945 5.614537 3.487982 2.136912 14 C 4.572800 2.441208 2.637113 1.344169 2.487909 15 H 4.762195 2.699543 2.434355 2.136912 3.487982 16 H 5.564350 3.455335 3.718239 2.147187 2.781552 17 S 5.813040 4.180946 4.651107 3.199848 3.199804 18 O 5.481396 4.270865 4.734007 3.714951 3.714917 19 O 7.051184 5.237474 5.616255 4.062529 4.062475 11 12 13 14 15 11 C 0.000000 12 H 1.081408 0.000000 13 H 1.080604 1.798157 0.000000 14 C 2.944566 2.711949 4.025128 0.000000 15 H 4.025128 3.736053 5.105659 1.080604 0.000000 16 H 2.711948 2.100555 3.736052 1.081407 1.798157 17 S 3.096350 2.972034 3.726735 3.096390 3.726822 18 O 3.943828 4.120829 4.456286 3.943837 4.456332 19 O 3.560204 3.020132 4.117452 3.560282 4.117595 16 17 18 19 16 H 0.000000 17 S 2.972002 0.000000 18 O 4.120776 1.404000 0.000000 19 O 3.020137 1.406110 2.642111 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223822 0.6179451 0.6156096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4536320720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000080 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109511176777E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142360 0.000010713 -0.000153655 2 1 -0.000013896 0.000001280 -0.000017093 3 6 0.000072831 -0.000008475 0.000149988 4 1 0.000023974 0.000001773 0.000029457 5 6 0.000072842 0.000008491 0.000150029 6 1 0.000023978 -0.000001772 0.000029463 7 6 -0.000142341 -0.000010699 -0.000153602 8 1 -0.000013892 -0.000001279 -0.000017084 9 6 -0.000305643 0.000005108 -0.000423843 10 6 -0.000305637 -0.000005085 -0.000423832 11 6 -0.000448827 0.000015868 -0.000651476 12 1 -0.000044508 0.000003337 -0.000063778 13 1 -0.000038837 0.000001818 -0.000061209 14 6 -0.000448872 -0.000015852 -0.000651560 15 1 -0.000038841 -0.000001817 -0.000061218 16 1 -0.000044514 -0.000003336 -0.000063789 17 16 0.000726220 0.000000048 0.001303556 18 8 0.000960871 -0.000000119 0.000810343 19 8 0.000107453 -0.000000005 0.000269302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303556 RMS 0.000320619 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 = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004478219 at pt 71 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 7.32920 # 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 -1.895899 -1.416569 -0.113799 2 1 0 -1.879800 -2.506740 -0.116244 3 6 0 -2.877197 -0.729169 0.501191 4 1 0 -3.694365 -1.229230 1.019575 5 6 0 -2.877260 0.729065 0.501189 6 1 0 -3.694477 1.229057 1.019561 7 6 0 -1.896011 1.416546 -0.113789 8 1 0 -1.880004 2.506719 -0.116235 9 6 0 -0.793348 0.744267 -0.822327 10 6 0 -0.793305 -0.744198 -0.822358 11 6 0 0.160578 -1.472016 -1.428192 12 1 0 0.982851 -1.049257 -1.989032 13 1 0 0.171365 -2.552518 -1.427362 14 6 0 0.160525 1.472166 -1.428083 15 1 0 0.171250 2.552668 -1.427205 16 1 0 0.982850 1.049478 -1.988899 17 16 0 1.975195 -0.000012 0.635270 18 8 0 1.570308 -0.000042 1.979661 19 8 0 3.150033 -0.000014 -0.137307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090293 0.000000 3 C 1.346728 2.129738 0.000000 4 H 2.134037 2.492942 1.089287 0.000000 5 C 2.438241 3.441886 1.458234 2.184332 0.000000 6 H 3.393924 4.305727 2.184332 2.458287 1.089287 7 C 2.833115 3.923320 2.438241 3.393924 1.346728 8 H 3.923320 5.013459 3.441886 4.305727 2.129738 9 C 2.527221 3.499712 2.874917 3.962726 2.468727 10 C 1.473042 2.187607 2.468727 3.470464 2.874916 11 C 2.441270 2.637234 3.674564 4.572865 4.218498 12 H 3.455231 3.718382 4.604741 5.564212 4.925859 13 H 2.699890 2.434831 4.041985 4.762610 4.876700 14 C 3.781667 4.659993 4.218498 5.305539 3.674564 15 H 4.664009 5.614538 4.876699 5.935694 4.041985 16 H 4.229017 4.934399 4.925860 6.009973 4.604742 17 S 4.189643 4.659340 4.908702 5.813999 4.908752 18 O 4.289955 4.751799 4.743185 5.490852 4.743241 19 O 5.241050 5.619906 6.104658 7.049478 6.104710 6 7 8 9 10 6 H 0.000000 7 C 2.134037 0.000000 8 H 2.492942 1.090293 0.000000 9 C 3.470465 1.473042 2.187607 0.000000 10 C 3.962726 2.527220 3.499712 1.488465 0.000000 11 C 5.305539 3.781667 4.659994 2.487762 1.344116 12 H 6.009971 4.229015 4.934397 2.780794 2.146840 13 H 5.935695 4.664009 5.614538 3.487912 2.136970 14 C 4.572865 2.441270 2.637234 1.344116 2.487762 15 H 4.762610 2.699890 2.434830 2.136969 3.487912 16 H 5.564213 3.455231 3.718381 2.146840 2.780794 17 S 5.814075 4.189745 4.659508 3.216111 3.216067 18 O 5.490942 4.290061 4.751976 3.740589 3.740555 19 O 7.049559 5.241160 5.620092 4.071052 4.070998 11 12 13 14 15 11 C 0.000000 12 H 1.081388 0.000000 13 H 1.080556 1.798270 0.000000 14 C 2.944182 2.710804 4.024698 0.000000 15 H 4.024698 3.734730 5.105185 1.080556 0.000000 16 H 2.710804 2.098735 3.734729 1.081388 1.798270 17 S 3.117292 2.995434 3.744802 3.117332 3.744889 18 O 3.970832 4.146864 4.481069 3.970844 4.481119 19 O 3.573516 3.037511 4.129404 3.573595 4.129549 16 17 18 19 16 H 0.000000 17 S 2.995403 0.000000 18 O 4.146814 1.404037 0.000000 19 O 3.037517 1.406101 2.641417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119643 0.6149514 0.6141659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1532579902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110941782679E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134261 0.000010336 -0.000144259 2 1 -0.000012921 0.000001203 -0.000015696 3 6 0.000064404 -0.000007856 0.000132735 4 1 0.000022085 0.000001674 0.000026527 5 6 0.000064410 0.000007876 0.000132768 6 1 0.000022087 -0.000001672 0.000026529 7 6 -0.000134246 -0.000010326 -0.000144218 8 1 -0.000012917 -0.000001202 -0.000015694 9 6 -0.000289153 0.000005145 -0.000398125 10 6 -0.000289141 -0.000005125 -0.000398105 11 6 -0.000427498 0.000013971 -0.000612858 12 1 -0.000042961 0.000002721 -0.000060746 13 1 -0.000036932 0.000001545 -0.000057108 14 6 -0.000427530 -0.000013959 -0.000612924 15 1 -0.000036937 -0.000001544 -0.000057117 16 1 -0.000042964 -0.000002718 -0.000060751 17 16 0.000698658 0.000000045 0.001245632 18 8 0.000924911 -0.000000106 0.000769784 19 8 0.000090905 -0.000000008 0.000243626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245632 RMS 0.000304985 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 = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004511199 at pt 71 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 7.57354 # 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 -1.898285 -1.416572 -0.116589 2 1 0 -1.882603 -2.506744 -0.119762 3 6 0 -2.876214 -0.729176 0.503735 4 1 0 -3.690771 -1.229219 1.026219 5 6 0 -2.876276 0.729071 0.503733 6 1 0 -3.690882 1.229046 1.026206 7 6 0 -1.898397 1.416550 -0.116578 8 1 0 -1.882807 2.506723 -0.119752 9 6 0 -0.798766 0.744263 -0.829831 10 6 0 -0.798724 -0.744194 -0.829862 11 6 0 0.152559 -1.471851 -1.439857 12 1 0 0.973474 -1.048445 -2.002160 13 1 0 0.163124 -2.552309 -1.440135 14 6 0 0.152505 1.472001 -1.439749 15 1 0 0.163009 2.552459 -1.439980 16 1 0 0.973473 1.048665 -2.002029 17 16 0 1.980172 -0.000011 0.644030 18 8 0 1.583410 -0.000043 1.990875 19 8 0 3.151372 -0.000015 -0.134031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090289 0.000000 3 C 1.346723 2.129733 0.000000 4 H 2.134038 2.492953 1.089282 0.000000 5 C 2.438248 3.441894 1.458247 2.184329 0.000000 6 H 3.393918 4.305722 2.184329 2.458265 1.089282 7 C 2.833122 3.923327 2.438248 3.393918 1.346723 8 H 3.923327 5.013467 3.441894 4.305722 2.129733 9 C 2.527225 3.499707 2.874928 3.962732 2.468739 10 C 1.473053 2.187606 2.468739 3.470478 2.874928 11 C 2.441322 2.637335 3.674586 4.572918 4.218465 12 H 3.455126 3.718499 4.604514 5.564076 4.925408 13 H 2.700200 2.435253 4.042280 4.762979 4.876888 14 C 3.781580 4.659875 4.218465 5.305502 3.674586 15 H 4.664066 5.614538 4.876887 5.935895 4.042279 16 H 4.228389 4.933663 4.925409 6.009510 4.604514 17 S 4.198525 4.667774 4.912825 5.815205 4.912874 18 O 4.309310 4.769862 4.757254 5.500765 4.757310 19 O 5.244614 5.623593 6.104934 7.047839 6.104986 6 7 8 9 10 6 H 0.000000 7 C 2.134038 0.000000 8 H 2.492953 1.090289 0.000000 9 C 3.470478 1.473053 2.187606 0.000000 10 C 3.962732 2.527225 3.499707 1.488457 0.000000 11 C 5.305502 3.781580 4.659875 2.487632 1.344068 12 H 6.009508 4.228387 4.933661 2.780107 2.146518 13 H 5.935895 4.664066 5.614539 3.487850 2.137023 14 C 4.572919 2.441322 2.637335 1.344068 2.487632 15 H 4.762979 2.700199 2.435252 2.137022 3.487849 16 H 5.564077 3.455126 3.718498 2.146518 2.780108 17 S 5.815281 4.198626 4.667942 3.232446 3.232402 18 O 5.500855 4.309416 4.770040 3.766316 3.766281 19 O 7.047920 5.244723 5.623779 4.079421 4.079367 11 12 13 14 15 11 C 0.000000 12 H 1.081370 0.000000 13 H 1.080510 1.798374 0.000000 14 C 2.943852 2.709786 4.024324 0.000000 15 H 4.024324 3.733552 5.104769 1.080510 0.000000 16 H 2.709786 2.097109 3.733551 1.081369 1.798374 17 S 3.138322 3.019101 3.762928 3.138363 3.763015 18 O 3.997934 4.173188 4.505896 3.997947 4.505949 19 O 3.586693 3.054889 4.141225 3.586772 4.141369 16 17 18 19 16 H 0.000000 17 S 3.019071 0.000000 18 O 4.173139 1.404070 0.000000 19 O 3.054896 1.406090 2.640782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017224 0.6126901 0.6119574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8541663531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112301109997E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.04D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127186 0.000009951 -0.000136141 2 1 -0.000012076 0.000001132 -0.000014508 3 6 0.000056904 -0.000007289 0.000117763 4 1 0.000020399 0.000001581 0.000023993 5 6 0.000056910 0.000007306 0.000117792 6 1 0.000020401 -0.000001580 0.000023997 7 6 -0.000127175 -0.000009937 -0.000136113 8 1 -0.000012074 -0.000001131 -0.000014502 9 6 -0.000274593 0.000005176 -0.000375424 10 6 -0.000274587 -0.000005158 -0.000375418 11 6 -0.000408400 0.000012478 -0.000578507 12 1 -0.000041562 0.000002221 -0.000057928 13 1 -0.000035233 0.000001323 -0.000053515 14 6 -0.000408427 -0.000012467 -0.000578571 15 1 -0.000035233 -0.000001322 -0.000053520 16 1 -0.000041568 -0.000002221 -0.000057939 17 16 0.000673940 0.000000049 0.001193417 18 8 0.000893047 -0.000000103 0.000733264 19 8 0.000076515 -0.000000010 0.000221859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193417 RMS 0.000291090 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 = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004544306 at pt 71 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 7.81787 # 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 -1.900669 -1.416573 -0.119354 2 1 0 -1.885367 -2.506744 -0.123181 3 6 0 -2.875313 -0.729181 0.506114 4 1 0 -3.687307 -1.229209 1.032576 5 6 0 -2.875375 0.729077 0.506113 6 1 0 -3.687418 1.229036 1.032563 7 6 0 -1.900781 1.416551 -0.119342 8 1 0 -1.885570 2.506723 -0.123170 9 6 0 -0.804180 0.744259 -0.837262 10 6 0 -0.804137 -0.744188 -0.837292 11 6 0 0.144519 -1.471708 -1.451430 12 1 0 0.963994 -1.047717 -2.015358 13 1 0 0.154872 -2.552125 -1.452713 14 6 0 0.144465 1.471858 -1.451323 15 1 0 0.154757 2.552275 -1.452560 16 1 0 0.963991 1.047937 -2.015229 17 16 0 1.985205 -0.000011 0.652841 18 8 0 1.596689 -0.000045 2.002118 19 8 0 3.152588 -0.000015 -0.130914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090285 0.000000 3 C 1.346718 2.129727 0.000000 4 H 2.134039 2.492962 1.089277 0.000000 5 C 2.438252 3.441898 1.458258 2.184326 0.000000 6 H 3.393911 4.305716 2.184325 2.458245 1.089277 7 C 2.833124 3.923327 2.438252 3.393911 1.346718 8 H 3.923327 5.013467 3.441898 4.305716 2.129727 9 C 2.527227 3.499699 2.874939 3.962737 2.468752 10 C 1.473065 2.187605 2.468752 3.470493 2.874939 11 C 2.441365 2.637420 3.674604 4.572962 4.218434 12 H 3.455023 3.718596 4.604299 5.563941 4.924994 13 H 2.700477 2.435630 4.042543 4.763309 4.877057 14 C 3.781501 4.659770 4.218435 5.305468 3.674604 15 H 4.664116 5.614537 4.877057 5.936074 4.042543 16 H 4.227817 4.932996 4.924995 6.009083 4.604299 17 S 4.207488 4.676243 4.917099 5.816573 4.917148 18 O 4.328823 4.788022 4.771633 5.511032 4.771689 19 O 5.248064 5.627143 6.105169 7.046190 6.105221 6 7 8 9 10 6 H 0.000000 7 C 2.134039 0.000000 8 H 2.492962 1.090285 0.000000 9 C 3.470493 1.473065 2.187605 0.000000 10 C 3.962737 2.527227 3.499699 1.488447 0.000000 11 C 5.305468 3.781501 4.659770 2.487517 1.344024 12 H 6.009082 4.227816 4.932995 2.779483 2.146219 13 H 5.936074 4.664116 5.614538 3.487794 2.137072 14 C 4.572962 2.441365 2.637419 1.344024 2.487517 15 H 4.763308 2.700477 2.435629 2.137072 3.487794 16 H 5.563942 3.455023 3.718595 2.146219 2.779483 17 S 5.816649 4.207589 4.676410 3.248848 3.248804 18 O 5.511122 4.328930 4.788201 3.792129 3.792093 19 O 7.046271 5.248174 5.627329 4.087650 4.087596 11 12 13 14 15 11 C 0.000000 12 H 1.081352 0.000000 13 H 1.080467 1.798469 0.000000 14 C 2.943566 2.708878 4.023997 0.000000 15 H 4.023997 3.732499 5.104400 1.080467 0.000000 16 H 2.708878 2.095654 3.732499 1.081352 1.798469 17 S 3.159426 3.043000 3.781106 3.159467 3.781193 18 O 4.025119 4.199767 4.530763 4.025135 4.530818 19 O 3.599739 3.072256 4.152917 3.599819 4.153062 16 17 18 19 16 H 0.000000 17 S 3.042971 0.000000 18 O 4.199721 1.404099 0.000000 19 O 3.072263 1.406078 2.640199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916610 0.6111822 0.6089640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5564659170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113597152045E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121061 0.000009579 -0.000129152 2 1 -0.000011349 0.000001068 -0.000013500 3 6 0.000050335 -0.000006798 0.000104806 4 1 0.000018909 0.000001498 0.000021797 5 6 0.000050340 0.000006816 0.000104826 6 1 0.000018912 -0.000001497 0.000021802 7 6 -0.000121052 -0.000009566 -0.000129124 8 1 -0.000011347 -0.000001067 -0.000013494 9 6 -0.000261693 0.000005198 -0.000355366 10 6 -0.000261693 -0.000005183 -0.000355353 11 6 -0.000391240 0.000011302 -0.000547862 12 1 -0.000040288 0.000001817 -0.000055314 13 1 -0.000033692 0.000001145 -0.000050331 14 6 -0.000391266 -0.000011295 -0.000547921 15 1 -0.000033697 -0.000001144 -0.000050340 16 1 -0.000040289 -0.000001816 -0.000055317 17 16 0.000651463 0.000000057 0.001146130 18 8 0.000864733 -0.000000104 0.000700202 19 8 0.000063977 -0.000000012 0.000203510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146130 RMS 0.000278685 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 = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004591995 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 8.06221 # 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 -1.903055 -1.416572 -0.122100 2 1 0 -1.888099 -2.506742 -0.126514 3 6 0 -2.874490 -0.729185 0.508338 4 1 0 -3.683965 -1.229199 1.038666 5 6 0 -2.874552 0.729082 0.508338 6 1 0 -3.684076 1.229027 1.038655 7 6 0 -1.903167 1.416550 -0.122088 8 1 0 -1.888302 2.506721 -0.126502 9 6 0 -0.809590 0.744252 -0.844625 10 6 0 -0.809547 -0.744182 -0.844655 11 6 0 0.136464 -1.471584 -1.462910 12 1 0 0.954421 -1.047063 -2.028608 13 1 0 0.146615 -2.551961 -1.465106 14 6 0 0.136409 1.471734 -1.462804 15 1 0 0.146499 2.552112 -1.464954 16 1 0 0.954418 1.047284 -2.028480 17 16 0 1.990290 -0.000010 0.661695 18 8 0 1.610144 -0.000046 2.013383 19 8 0 3.153689 -0.000015 -0.127938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090281 0.000000 3 C 1.346714 2.129721 0.000000 4 H 2.134040 2.492970 1.089271 0.000000 5 C 2.438255 3.441900 1.458267 2.184322 0.000000 6 H 3.393903 4.305708 2.184322 2.458226 1.089271 7 C 2.833122 3.923323 2.438255 3.393903 1.346714 8 H 3.923323 5.013462 3.441900 4.305708 2.129721 9 C 2.527226 3.499689 2.874950 3.962743 2.468766 10 C 1.473076 2.187605 2.468765 3.470507 2.874950 11 C 2.441400 2.637490 3.674618 4.572998 4.218407 12 H 3.454921 3.718675 4.604096 5.563810 4.924613 13 H 2.700726 2.435966 4.042780 4.763604 4.877209 14 C 3.781430 4.659675 4.218408 5.305436 3.674618 15 H 4.664159 5.614535 4.877209 5.936235 4.042779 16 H 4.227295 4.932390 4.924615 6.008691 4.604097 17 S 4.216529 4.684749 4.921514 5.818092 4.921563 18 O 4.348493 4.806286 4.786308 5.521637 4.786364 19 O 5.251412 5.630569 6.105365 7.044528 6.105417 6 7 8 9 10 6 H 0.000000 7 C 2.134040 0.000000 8 H 2.492970 1.090281 0.000000 9 C 3.470507 1.473076 2.187605 0.000000 10 C 3.962742 2.527225 3.499689 1.488434 0.000000 11 C 5.305436 3.781430 4.659675 2.487414 1.343983 12 H 6.008689 4.227294 4.932389 2.778914 2.145942 13 H 5.936235 4.664159 5.614536 3.487743 2.137118 14 C 4.572998 2.441400 2.637490 1.343983 2.487414 15 H 4.763603 2.700726 2.435965 2.137117 3.487743 16 H 5.563810 3.454922 3.718674 2.145942 2.778915 17 S 5.818167 4.216630 4.684915 3.265311 3.265268 18 O 5.521728 4.348601 4.806465 3.818023 3.817987 19 O 7.044609 5.251522 5.630755 4.095749 4.095694 11 12 13 14 15 11 C 0.000000 12 H 1.081336 0.000000 13 H 1.080427 1.798556 0.000000 14 C 2.943319 2.708066 4.023709 0.000000 15 H 4.023709 3.731555 5.104073 1.080427 0.000000 16 H 2.708065 2.094347 3.731555 1.081336 1.798556 17 S 3.180590 3.067096 3.799325 3.180630 3.799412 18 O 4.052378 4.226572 4.555664 4.052396 4.555722 19 O 3.612660 3.089601 4.164486 3.612741 4.164632 16 17 18 19 16 H 0.000000 17 S 3.067067 0.000000 18 O 4.226528 1.404127 0.000000 19 O 3.089609 1.406065 2.639657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817833 0.6096428 0.6059720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2602627979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114836712698E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115727 0.000009225 -0.000123147 2 1 -0.000010725 0.000001014 -0.000012643 3 6 0.000044629 -0.000006359 0.000093599 4 1 0.000017604 0.000001421 0.000019894 5 6 0.000044635 0.000006376 0.000093620 6 1 0.000017607 -0.000001420 0.000019899 7 6 -0.000115716 -0.000009213 -0.000123122 8 1 -0.000010723 -0.000001013 -0.000012638 9 6 -0.000250261 0.000005197 -0.000337568 10 6 -0.000250257 -0.000005182 -0.000337561 11 6 -0.000375684 0.000010374 -0.000520354 12 1 -0.000039106 0.000001486 -0.000052866 13 1 -0.000032301 0.000001001 -0.000047506 14 6 -0.000375706 -0.000010368 -0.000520408 15 1 -0.000032301 -0.000001000 -0.000047510 16 1 -0.000039111 -0.000001487 -0.000052876 17 16 0.000630760 0.000000062 0.001103072 18 8 0.000839376 -0.000000102 0.000670074 19 8 0.000053008 -0.000000014 0.000188042 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103072 RMS 0.000267534 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 = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004655602 at pt 95 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 8.30655 # 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 -1.905445 -1.416568 -0.124832 2 1 0 -1.890805 -2.506737 -0.129778 3 6 0 -2.873738 -0.729189 0.510420 4 1 0 -3.680736 -1.229190 1.044513 5 6 0 -2.873800 0.729086 0.510420 6 1 0 -3.680846 1.229018 1.044503 7 6 0 -1.905557 1.416547 -0.124820 8 1 0 -1.891008 2.506716 -0.129764 9 6 0 -0.814999 0.744245 -0.851925 10 6 0 -0.814957 -0.744175 -0.851955 11 6 0 0.128395 -1.471476 -1.474297 12 1 0 0.944770 -1.046473 -2.041889 13 1 0 0.138356 -2.551815 -1.477321 14 6 0 0.128340 1.471626 -1.474193 15 1 0 0.138240 2.551966 -1.477171 16 1 0 0.944766 1.046694 -2.041763 17 16 0 1.995420 -0.000010 0.670587 18 8 0 1.623769 -0.000048 2.024663 19 8 0 3.154682 -0.000015 -0.125086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090278 0.000000 3 C 1.346710 2.129715 0.000000 4 H 2.134042 2.492977 1.089266 0.000000 5 C 2.438255 3.441900 1.458275 2.184318 0.000000 6 H 3.393895 4.305699 2.184318 2.458208 1.089266 7 C 2.833115 3.923314 2.438255 3.393895 1.346710 8 H 3.923314 5.013453 3.441901 4.305699 2.129715 9 C 2.527222 3.499677 2.874961 3.962748 2.468780 10 C 1.473087 2.187605 2.468780 3.470522 2.874961 11 C 2.441429 2.637550 3.674629 4.573028 4.218383 12 H 3.454823 3.718740 4.603907 5.563683 4.924263 13 H 2.700951 2.436268 4.042993 4.763869 4.877347 14 C 3.781365 4.659589 4.218383 5.305407 3.674629 15 H 4.664197 5.614531 4.877347 5.936380 4.042993 16 H 4.226818 4.931838 4.924264 6.008329 4.603907 17 S 4.225646 4.693294 4.926059 5.819747 4.926108 18 O 4.368319 4.824659 4.801265 5.532563 4.801322 19 O 5.254666 5.633881 6.105523 7.042852 6.105575 6 7 8 9 10 6 H 0.000000 7 C 2.134042 0.000000 8 H 2.492977 1.090278 0.000000 9 C 3.470522 1.473087 2.187604 0.000000 10 C 3.962747 2.527222 3.499677 1.488420 0.000000 11 C 5.305407 3.781365 4.659589 2.487320 1.343946 12 H 6.008328 4.226817 4.931837 2.778395 2.145685 13 H 5.936380 4.664197 5.614532 3.487696 2.137160 14 C 4.573028 2.441430 2.637549 1.343946 2.487320 15 H 4.763869 2.700951 2.436267 2.137160 3.487696 16 H 5.563683 3.454823 3.718739 2.145685 2.778395 17 S 5.819822 4.225746 4.693460 3.281832 3.281788 18 O 5.532653 4.368427 4.824840 3.843998 3.843961 19 O 7.042933 5.254775 5.634067 4.103729 4.103674 11 12 13 14 15 11 C 0.000000 12 H 1.081321 0.000000 13 H 1.080389 1.798637 0.000000 14 C 2.943102 2.707335 4.023455 0.000000 15 H 4.023455 3.730705 5.103781 1.080389 0.000000 16 H 2.707334 2.093167 3.730705 1.081321 1.798636 17 S 3.201800 3.091356 3.817579 3.201840 3.817665 18 O 4.079701 4.253574 4.580596 4.079721 4.580657 19 O 3.625462 3.106915 4.175936 3.625543 4.176083 16 17 18 19 16 H 0.000000 17 S 3.091328 0.000000 18 O 4.253532 1.404153 0.000000 19 O 3.106925 1.406052 2.639151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720910 0.6080726 0.6029827 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9656584854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116025492116E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.87D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111061 0.000008901 -0.000117927 2 1 -0.000010188 0.000000966 -0.000011919 3 6 0.000039707 -0.000005999 0.000083864 4 1 0.000016462 0.000001358 0.000018237 5 6 0.000039711 0.000006015 0.000083884 6 1 0.000016464 -0.000001356 0.000018240 7 6 -0.000111052 -0.000008888 -0.000117906 8 1 -0.000010186 -0.000000965 -0.000011915 9 6 -0.000240024 0.000005187 -0.000321682 10 6 -0.000240024 -0.000005175 -0.000321671 11 6 -0.000361470 0.000009638 -0.000495486 12 1 -0.000038002 0.000001223 -0.000050579 13 1 -0.000031020 0.000000886 -0.000044975 14 6 -0.000361490 -0.000009633 -0.000495534 15 1 -0.000031024 -0.000000885 -0.000044982 16 1 -0.000038003 -0.000001222 -0.000050582 17 16 0.000611453 0.000000069 0.001063602 18 8 0.000816421 -0.000000101 0.000642385 19 8 0.000043324 -0.000000017 0.000174948 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063602 RMS 0.000257424 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 = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004740142 at pt 95 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 8.55089 # 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 -1.907842 -1.416563 -0.127558 2 1 0 -1.893494 -2.506730 -0.132985 3 6 0 -2.873052 -0.729193 0.512372 4 1 0 -3.677607 -1.229181 1.050138 5 6 0 -2.873113 0.729090 0.512372 6 1 0 -3.677717 1.229010 1.050129 7 6 0 -1.907953 1.416542 -0.127545 8 1 0 -1.893696 2.506710 -0.132971 9 6 0 -0.820410 0.744238 -0.859168 10 6 0 -0.820367 -0.744167 -0.859198 11 6 0 0.120318 -1.471380 -1.485593 12 1 0 0.935050 -1.045938 -2.055186 13 1 0 0.130100 -2.551683 -1.489369 14 6 0 0.120263 1.471530 -1.485490 15 1 0 0.129983 2.551834 -1.489221 16 1 0 0.935046 1.046159 -2.055061 17 16 0 2.000589 -0.000009 0.679510 18 8 0 1.637561 -0.000050 2.035950 19 8 0 3.155572 -0.000016 -0.122342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090275 0.000000 3 C 1.346707 2.129709 0.000000 4 H 2.134044 2.492984 1.089261 0.000000 5 C 2.438254 3.441899 1.458282 2.184314 0.000000 6 H 3.393886 4.305690 2.184314 2.458191 1.089261 7 C 2.833105 3.923302 2.438254 3.393886 1.346707 8 H 3.923302 5.013439 3.441899 4.305690 2.129709 9 C 2.527216 3.499663 2.874971 3.962752 2.468795 10 C 1.473098 2.187605 2.468794 3.470536 2.874971 11 C 2.441454 2.637600 3.674639 4.573054 4.218360 12 H 3.454728 3.718793 4.603729 5.563561 4.923940 13 H 2.701155 2.436541 4.043188 4.764110 4.877472 14 C 3.781306 4.659510 4.218361 5.305381 3.674639 15 H 4.664229 5.614526 4.877472 5.936511 4.043187 16 H 4.226379 4.931331 4.923941 6.007995 4.603730 17 S 4.234834 4.701880 4.930723 5.821524 4.930771 18 O 4.388298 4.843147 4.816489 5.543789 4.816546 19 O 5.257832 5.637091 6.105642 7.041157 6.105694 6 7 8 9 10 6 H 0.000000 7 C 2.134044 0.000000 8 H 2.492984 1.090275 0.000000 9 C 3.470537 1.473098 2.187605 0.000000 10 C 3.962752 2.527216 3.499663 1.488404 0.000000 11 C 5.305380 3.781306 4.659510 2.487235 1.343911 12 H 6.007994 4.226379 4.931331 2.777918 2.145446 13 H 5.936511 4.664230 5.614526 3.487652 2.137199 14 C 4.573054 2.441454 2.637600 1.343911 2.487235 15 H 4.764109 2.701154 2.436540 2.137199 3.487652 16 H 5.563562 3.454728 3.718793 2.145446 2.777918 17 S 5.821599 4.234933 4.702045 3.298404 3.298361 18 O 5.543880 4.388407 4.843329 3.870051 3.870013 19 O 7.041238 5.257942 5.637277 4.111600 4.111546 11 12 13 14 15 11 C 0.000000 12 H 1.081307 0.000000 13 H 1.080354 1.798710 0.000000 14 C 2.942910 2.706673 4.023227 0.000000 15 H 4.023228 3.729935 5.103517 1.080354 0.000000 16 H 2.706673 2.092097 3.729935 1.081307 1.798710 17 S 3.223045 3.115751 3.835858 3.223085 3.835944 18 O 4.107079 4.280748 4.605556 4.107101 4.605620 19 O 3.638149 3.124189 4.187272 3.638230 4.187419 16 17 18 19 16 H 0.000000 17 S 3.115723 0.000000 18 O 4.280708 1.404180 0.000000 19 O 3.124199 1.406041 2.638671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625850 0.6064726 0.5999973 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6727514086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117168167511E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106924 0.000008606 -0.000113374 2 1 -0.000009720 0.000000925 -0.000011300 3 6 0.000035464 -0.000005673 0.000075380 4 1 0.000015463 0.000001298 0.000016782 5 6 0.000035468 0.000005690 0.000075395 6 1 0.000015465 -0.000001297 0.000016784 7 6 -0.000106915 -0.000008594 -0.000113352 8 1 -0.000009718 -0.000000924 -0.000011297 9 6 -0.000230789 0.000005158 -0.000307365 10 6 -0.000230789 -0.000005145 -0.000307358 11 6 -0.000348326 0.000009053 -0.000472795 12 1 -0.000036951 0.000001007 -0.000048423 13 1 -0.000029836 0.000000792 -0.000042687 14 6 -0.000348343 -0.000009049 -0.000472840 15 1 -0.000029836 -0.000000792 -0.000042691 16 1 -0.000036956 -0.000001007 -0.000048432 17 16 0.000593202 0.000000073 0.001027099 18 8 0.000795369 -0.000000099 0.000616696 19 8 0.000034673 -0.000000019 0.000163780 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027099 RMS 0.000248160 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 = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004845204 at pt 95 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 8.79523 # 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 -1.910248 -1.416557 -0.130280 2 1 0 -1.896170 -2.506721 -0.136150 3 6 0 -2.872425 -0.729195 0.514204 4 1 0 -3.674569 -1.229173 1.055559 5 6 0 -2.872487 0.729093 0.514205 6 1 0 -3.674678 1.229002 1.055551 7 6 0 -1.910359 1.416536 -0.130267 8 1 0 -1.896372 2.506701 -0.136134 9 6 0 -0.825823 0.744229 -0.866360 10 6 0 -0.825780 -0.744158 -0.866390 11 6 0 0.112236 -1.471294 -1.496797 12 1 0 0.925273 -1.045450 -2.068481 13 1 0 0.121851 -2.551563 -1.501258 14 6 0 0.112180 1.471444 -1.496695 15 1 0 0.121733 2.551714 -1.501110 16 1 0 0.925268 1.045671 -2.068358 17 16 0 2.005792 -0.000009 0.688459 18 8 0 1.651516 -0.000052 2.047241 19 8 0 3.156362 -0.000016 -0.119693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090271 0.000000 3 C 1.346704 2.129703 0.000000 4 H 2.134047 2.492991 1.089255 0.000000 5 C 2.438253 3.441896 1.458288 2.184309 0.000000 6 H 3.393876 4.305680 2.184309 2.458176 1.089255 7 C 2.833092 3.923287 2.438253 3.393876 1.346704 8 H 3.923287 5.013423 3.441896 4.305680 2.129703 9 C 2.527209 3.499647 2.874981 3.962757 2.468810 10 C 1.473108 2.187605 2.468809 3.470551 2.874981 11 C 2.441475 2.637643 3.674648 4.573077 4.218340 12 H 3.454637 3.718838 4.603563 5.563446 4.923642 13 H 2.701341 2.436788 4.043365 4.764329 4.877586 14 C 3.781250 4.659437 4.218341 5.305356 3.674648 15 H 4.664257 5.614519 4.877586 5.936630 4.043365 16 H 4.225975 4.930865 4.923642 6.007685 4.603563 17 S 4.244091 4.710509 4.935492 5.823410 4.935540 18 O 4.408428 4.861755 4.831966 5.555299 4.832023 19 O 5.260916 5.640206 6.105719 7.039436 6.105772 6 7 8 9 10 6 H 0.000000 7 C 2.134047 0.000000 8 H 2.492991 1.090271 0.000000 9 C 3.470551 1.473108 2.187605 0.000000 10 C 3.962757 2.527209 3.499646 1.488387 0.000000 11 C 5.305356 3.781250 4.659437 2.487156 1.343880 12 H 6.007684 4.225974 4.930865 2.777478 2.145224 13 H 5.936631 4.664258 5.614519 3.487610 2.137236 14 C 4.573077 2.441475 2.637643 1.343880 2.487156 15 H 4.764329 2.701341 2.436788 2.137235 3.487610 16 H 5.563446 3.454638 3.718838 2.145224 2.777478 17 S 5.823484 4.244189 4.710672 3.315025 3.314983 18 O 5.555391 4.408538 4.861938 3.896181 3.896143 19 O 7.039517 5.261026 5.640392 4.119370 4.119315 11 12 13 14 15 11 C 0.000000 12 H 1.081294 0.000000 13 H 1.080321 1.798779 0.000000 14 C 2.942738 2.706071 4.023022 0.000000 15 H 4.023022 3.729233 5.103277 1.080321 0.000000 16 H 2.706070 2.091121 3.729232 1.081293 1.798779 17 S 3.244315 3.140253 3.854156 3.244355 3.854242 18 O 4.134506 4.308068 4.630542 4.134529 4.630609 19 O 3.650723 3.141411 4.198496 3.650805 4.198644 16 17 18 19 16 H 0.000000 17 S 3.140226 0.000000 18 O 4.308030 1.404207 0.000000 19 O 3.141423 1.406031 2.638213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532656 0.6048438 0.5970169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3816327251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118268511420E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.16D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103224 0.000008336 -0.000109321 2 1 -0.000009314 0.000000890 -0.000010770 3 6 0.000031819 -0.000005415 0.000067903 4 1 0.000014584 0.000001247 0.000015492 5 6 0.000031822 0.000005429 0.000067919 6 1 0.000014586 -0.000001246 0.000015495 7 6 -0.000103217 -0.000008325 -0.000109308 8 1 -0.000009313 -0.000000889 -0.000010767 9 6 -0.000222314 0.000005131 -0.000294307 10 6 -0.000222313 -0.000005121 -0.000294302 11 6 -0.000336044 0.000008585 -0.000451882 12 1 -0.000035936 0.000000832 -0.000046378 13 1 -0.000028728 0.000000719 -0.000040607 14 6 -0.000336059 -0.000008583 -0.000451923 15 1 -0.000028731 -0.000000718 -0.000040613 16 1 -0.000035937 -0.000000831 -0.000046380 17 16 0.000575714 0.000000080 0.000993010 18 8 0.000775780 -0.000000100 0.000592595 19 8 0.000026826 -0.000000021 0.000154142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993010 RMS 0.000239567 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 = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004973777 at pt 95 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 9.03957 # 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 -1.912663 -1.416549 -0.133005 2 1 0 -1.898838 -2.506712 -0.139282 3 6 0 -2.871852 -0.729198 0.515925 4 1 0 -3.671611 -1.229166 1.060795 5 6 0 -2.871913 0.729095 0.515926 6 1 0 -3.671721 1.228995 1.060787 7 6 0 -1.912774 1.416528 -0.132991 8 1 0 -1.899040 2.506692 -0.139266 9 6 0 -0.831239 0.744219 -0.873504 10 6 0 -0.831196 -0.744148 -0.873533 11 6 0 0.104151 -1.471216 -1.507911 12 1 0 0.915450 -1.045002 -2.081761 13 1 0 0.113612 -2.551452 -1.512995 14 6 0 0.104095 1.471366 -1.507810 15 1 0 0.113493 2.551604 -1.512849 16 1 0 0.915445 1.045222 -2.081640 17 16 0 2.011021 -0.000008 0.697432 18 8 0 1.665631 -0.000054 2.058529 19 8 0 3.157056 -0.000016 -0.117128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090268 0.000000 3 C 1.346702 2.129697 0.000000 4 H 2.134050 2.492997 1.089250 0.000000 5 C 2.438250 3.441892 1.458293 2.184304 0.000000 6 H 3.393866 4.305669 2.184304 2.458161 1.089250 7 C 2.833078 3.923270 2.438250 3.393866 1.346702 8 H 3.923270 5.013404 3.441892 4.305669 2.129697 9 C 2.527200 3.499629 2.874991 3.962761 2.468825 10 C 1.473118 2.187605 2.468825 3.470566 2.874991 11 C 2.441494 2.637681 3.674656 4.573097 4.218322 12 H 3.454551 3.718876 4.603408 5.563336 4.923365 13 H 2.701512 2.437015 4.043528 4.764530 4.877691 14 C 3.781198 4.659368 4.218322 5.305333 3.674656 15 H 4.664281 5.614510 4.877691 5.936740 4.043528 16 H 4.225599 4.930434 4.923365 6.007397 4.603408 17 S 4.253412 4.719180 4.940356 5.825390 4.940404 18 O 4.428710 4.880487 4.847683 5.567077 4.847741 19 O 5.263921 5.643233 6.105751 7.037684 6.105803 6 7 8 9 10 6 H 0.000000 7 C 2.134050 0.000000 8 H 2.492997 1.090268 0.000000 9 C 3.470566 1.473118 2.187605 0.000000 10 C 3.962761 2.527199 3.499629 1.488367 0.000000 11 C 5.305333 3.781198 4.659368 2.487082 1.343851 12 H 6.007396 4.225599 4.930433 2.777070 2.145017 13 H 5.936740 4.664281 5.614510 3.487570 2.137270 14 C 4.573097 2.441494 2.637681 1.343851 2.487082 15 H 4.764530 2.701512 2.437015 2.137269 3.487570 16 H 5.563336 3.454551 3.718876 2.145017 2.777071 17 S 5.825464 4.253510 4.719342 3.331690 3.331648 18 O 5.567169 4.428820 4.880672 3.922387 3.922348 19 O 7.037765 5.264031 5.643420 4.127043 4.126988 11 12 13 14 15 11 C 0.000000 12 H 1.081281 0.000000 13 H 1.080290 1.798842 0.000000 14 C 2.942582 2.705517 4.022833 0.000000 15 H 4.022833 3.728587 5.103056 1.080290 0.000000 16 H 2.705517 2.090224 3.728587 1.081281 1.798842 17 S 3.265600 3.164839 3.872470 3.265640 3.872554 18 O 4.161975 4.335515 4.655554 4.162000 4.655623 19 O 3.663186 3.158571 4.209611 3.663268 4.209759 16 17 18 19 16 H 0.000000 17 S 3.164812 0.000000 18 O 4.335479 1.404236 0.000000 19 O 3.158583 1.406024 2.637770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441321 0.6031872 0.5940428 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0923891211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119329493453E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.71D-09 Max=7.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099845 0.000008090 -0.000105687 2 1 -0.000008950 0.000000860 -0.000010305 3 6 0.000028657 -0.000005174 0.000061271 4 1 0.000013806 0.000001203 0.000014340 5 6 0.000028659 0.000005189 0.000061281 6 1 0.000013807 -0.000001202 0.000014341 7 6 -0.000099836 -0.000008079 -0.000105668 8 1 -0.000008948 -0.000000859 -0.000010301 9 6 -0.000214452 0.000005076 -0.000282255 10 6 -0.000214452 -0.000005068 -0.000282245 11 6 -0.000324386 0.000008197 -0.000432371 12 1 -0.000034941 0.000000689 -0.000044424 13 1 -0.000027684 0.000000659 -0.000038690 14 6 -0.000324401 -0.000008195 -0.000432409 15 1 -0.000027684 -0.000000659 -0.000038693 16 1 -0.000034945 -0.000000690 -0.000044431 17 16 0.000558768 0.000000087 0.000960837 18 8 0.000757257 -0.000000100 0.000569724 19 8 0.000019572 -0.000000024 0.000145687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960837 RMS 0.000231495 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 = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005122716 at pt 95 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 9.28391 # 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 -1.915090 -1.416541 -0.135735 2 1 0 -1.901505 -2.506701 -0.142393 3 6 0 -2.871327 -0.729200 0.517543 4 1 0 -3.668726 -1.229158 1.065860 5 6 0 -2.871388 0.729098 0.517544 6 1 0 -3.668835 1.228988 1.065853 7 6 0 -1.915201 1.416520 -0.135721 8 1 0 -1.901706 2.506682 -0.142375 9 6 0 -0.836659 0.744209 -0.880604 10 6 0 -0.836616 -0.744138 -0.880634 11 6 0 0.096067 -1.471143 -1.518935 12 1 0 0.905591 -1.044586 -2.095012 13 1 0 0.105385 -2.551349 -1.524589 14 6 0 0.096011 1.471294 -1.518835 15 1 0 0.105266 2.551501 -1.524445 16 1 0 0.905585 1.044807 -2.094893 17 16 0 2.016274 -0.000007 0.706425 18 8 0 1.679905 -0.000055 2.069812 19 8 0 3.157652 -0.000017 -0.114638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090265 0.000000 3 C 1.346700 2.129691 0.000000 4 H 2.134053 2.493003 1.089245 0.000000 5 C 2.438247 3.441887 1.458297 2.184299 0.000000 6 H 3.393857 4.305658 2.184299 2.458146 1.089245 7 C 2.833061 3.923251 2.438247 3.393857 1.346700 8 H 3.923251 5.013383 3.441887 4.305658 2.129691 9 C 2.527189 3.499610 2.875000 3.962765 2.468840 10 C 1.473128 2.187605 2.468840 3.470580 2.874999 11 C 2.441511 2.637715 3.674664 4.573116 4.218305 12 H 3.454469 3.718910 4.603262 5.563232 4.923107 13 H 2.701670 2.437225 4.043680 4.764717 4.877788 14 C 3.781148 4.659303 4.218306 5.305312 3.674664 15 H 4.664301 5.614499 4.877788 5.936841 4.043680 16 H 4.225250 4.930032 4.923107 6.007129 4.603263 17 S 4.262795 4.727896 4.945305 5.827454 4.945352 18 O 4.449141 4.899349 4.863631 5.579110 4.863689 19 O 5.266848 5.646176 6.105731 7.035893 6.105783 6 7 8 9 10 6 H 0.000000 7 C 2.134053 0.000000 8 H 2.493003 1.090265 0.000000 9 C 3.470580 1.473128 2.187605 0.000000 10 C 3.962764 2.527189 3.499610 1.488347 0.000000 11 C 5.305311 3.781148 4.659303 2.487012 1.343824 12 H 6.007128 4.225249 4.930032 2.776691 2.144824 13 H 5.936841 4.664302 5.614500 3.487530 2.137301 14 C 4.573116 2.441511 2.637715 1.343824 2.487012 15 H 4.764717 2.701670 2.437224 2.137301 3.487530 16 H 5.563233 3.454469 3.718909 2.144824 2.776691 17 S 5.827528 4.262892 4.728056 3.348394 3.348353 18 O 5.579203 4.449253 4.899535 3.948668 3.948628 19 O 7.035974 5.266959 5.646362 4.134622 4.134567 11 12 13 14 15 11 C 0.000000 12 H 1.081270 0.000000 13 H 1.080261 1.798902 0.000000 14 C 2.942437 2.705005 4.022658 0.000000 15 H 4.022658 3.727990 5.102850 1.080261 0.000000 16 H 2.705005 2.089393 3.727989 1.081270 1.798902 17 S 3.286893 3.189485 3.890793 3.286932 3.890877 18 O 4.189481 4.363069 4.680591 4.189508 4.680663 19 O 3.675536 3.175655 4.220615 3.675619 4.220765 16 17 18 19 16 H 0.000000 17 S 3.189459 0.000000 18 O 4.363035 1.404267 0.000000 19 O 3.175668 1.406019 2.637339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351838 0.6015041 0.5910762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8051020177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000370 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120353387144E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-09 Max=6.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096714 0.000007866 -0.000102345 2 1 -0.000008620 0.000000833 -0.000009893 3 6 0.000025901 -0.000004984 0.000055307 4 1 0.000013106 0.000001163 0.000013289 5 6 0.000025908 0.000004999 0.000055325 6 1 0.000013108 -0.000001162 0.000013292 7 6 -0.000096710 -0.000007857 -0.000102338 8 1 -0.000008619 -0.000000832 -0.000009892 9 6 -0.000207025 0.000005023 -0.000270960 10 6 -0.000207025 -0.000005016 -0.000270954 11 6 -0.000313197 0.000007880 -0.000413962 12 1 -0.000033954 0.000000571 -0.000042546 13 1 -0.000026679 0.000000611 -0.000036901 14 6 -0.000313210 -0.000007880 -0.000413999 15 1 -0.000026682 -0.000000611 -0.000036905 16 1 -0.000033954 -0.000000571 -0.000042547 17 16 0.000542143 0.000000096 0.000930124 18 8 0.000739474 -0.000000102 0.000547784 19 8 0.000012752 -0.000000028 0.000138122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930124 RMS 0.000223813 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 = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005294867 at pt 95 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 9.52825 # 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 -1.917529 -1.416532 -0.138475 2 1 0 -1.904172 -2.506690 -0.145490 3 6 0 -2.870847 -0.729201 0.519065 4 1 0 -3.665906 -1.229151 1.070766 5 6 0 -2.870908 0.729100 0.519066 6 1 0 -3.666015 1.228982 1.070760 7 6 0 -1.917640 1.416512 -0.138461 8 1 0 -1.904373 2.506671 -0.145472 9 6 0 -0.842084 0.744198 -0.887664 10 6 0 -0.842041 -0.744127 -0.887693 11 6 0 0.087987 -1.471075 -1.529871 12 1 0 0.895705 -1.044199 -2.108222 13 1 0 0.097173 -2.551252 -1.536046 14 6 0 0.087930 1.471226 -1.529772 15 1 0 0.097054 2.551404 -1.535903 16 1 0 0.895699 1.044420 -2.108104 17 16 0 2.021544 -0.000006 0.715438 18 8 0 1.694337 -0.000058 2.081086 19 8 0 3.158149 -0.000017 -0.112217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090263 0.000000 3 C 1.346698 2.129686 0.000000 4 H 2.134057 2.493009 1.089240 0.000000 5 C 2.438243 3.441882 1.458301 2.184294 0.000000 6 H 3.393847 4.305647 2.184294 2.458133 1.089240 7 C 2.833044 3.923232 2.438243 3.393847 1.346698 8 H 3.923232 5.013362 3.441882 4.305647 2.129686 9 C 2.527177 3.499590 2.875008 3.962768 2.468855 10 C 1.473137 2.187606 2.468855 3.470594 2.875008 11 C 2.441527 2.637747 3.674671 4.573134 4.218290 12 H 3.454391 3.718939 4.603126 5.563135 4.922865 13 H 2.701818 2.437420 4.043821 4.764891 4.877878 14 C 3.781100 4.659241 4.218290 5.305292 3.674672 15 H 4.664318 5.614487 4.877878 5.936934 4.043821 16 H 4.224923 4.929656 4.922866 6.006877 4.603126 17 S 4.272237 4.736655 4.950330 5.829591 4.950378 18 O 4.469724 4.918345 4.879802 5.591388 4.879861 19 O 5.269697 5.649036 6.105654 7.034055 6.105706 6 7 8 9 10 6 H 0.000000 7 C 2.134057 0.000000 8 H 2.493009 1.090263 0.000000 9 C 3.470595 1.473137 2.187606 0.000000 10 C 3.962768 2.527177 3.499590 1.488325 0.000000 11 C 5.305292 3.781100 4.659241 2.486946 1.343800 12 H 6.006877 4.224922 4.929656 2.776335 2.144643 13 H 5.936934 4.664318 5.614488 3.487492 2.137331 14 C 4.573134 2.441527 2.637746 1.343800 2.486946 15 H 4.764891 2.701817 2.437419 2.137331 3.487491 16 H 5.563135 3.454391 3.718939 2.144643 2.776335 17 S 5.829664 4.272333 4.736815 3.365135 3.365094 18 O 5.591482 4.469836 4.918533 3.975025 3.974985 19 O 7.034137 5.269808 5.649223 4.142105 4.142050 11 12 13 14 15 11 C 0.000000 12 H 1.081259 0.000000 13 H 1.080234 1.798957 0.000000 14 C 2.942301 2.704527 4.022494 0.000000 15 H 4.022493 3.727432 5.102656 1.080234 0.000000 16 H 2.704527 2.088619 3.727432 1.081259 1.798957 17 S 3.308186 3.214173 3.909122 3.308224 3.909205 18 O 4.217021 4.390712 4.705653 4.217050 4.705728 19 O 3.687770 3.192649 4.231508 3.687853 4.231658 16 17 18 19 16 H 0.000000 17 S 3.214147 0.000000 18 O 4.390680 1.404300 0.000000 19 O 3.192662 1.406017 2.636915 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264198 0.5997954 0.5881180 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5198487671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121341874398E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093761 0.000007664 -0.000099229 2 1 -0.000008321 0.000000809 -0.000009528 3 6 0.000023477 -0.000004836 0.000049892 4 1 0.000012468 0.000001128 0.000012324 5 6 0.000023475 0.000004851 0.000049894 6 1 0.000012469 -0.000001127 0.000012324 7 6 -0.000093750 -0.000007655 -0.000099209 8 1 -0.000008319 -0.000000809 -0.000009524 9 6 -0.000199909 0.000004967 -0.000260247 10 6 -0.000199909 -0.000004959 -0.000260240 11 6 -0.000302313 0.000007605 -0.000396377 12 1 -0.000032961 0.000000475 -0.000040724 13 1 -0.000025704 0.000000574 -0.000035211 14 6 -0.000302324 -0.000007605 -0.000396410 15 1 -0.000025703 -0.000000574 -0.000035213 16 1 -0.000032967 -0.000000476 -0.000040732 17 16 0.000525676 0.000000103 0.000900485 18 8 0.000722159 -0.000000103 0.000526507 19 8 0.000006219 -0.000000031 0.000131217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900485 RMS 0.000216411 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 = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005494795 at pt 95 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 9.77259 # 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 -1.919981 -1.416523 -0.141227 2 1 0 -1.906844 -2.506679 -0.148581 3 6 0 -2.870407 -0.729202 0.520495 4 1 0 -3.663146 -1.229144 1.075523 5 6 0 -2.870468 0.729101 0.520497 6 1 0 -3.663255 1.228975 1.075517 7 6 0 -1.920092 1.416503 -0.141212 8 1 0 -1.907045 2.506660 -0.148562 9 6 0 -0.847512 0.744187 -0.894685 10 6 0 -0.847469 -0.744115 -0.894714 11 6 0 0.079915 -1.471010 -1.540717 12 1 0 0.885801 -1.043836 -2.121379 13 1 0 0.088981 -2.551160 -1.547370 14 6 0 0.079858 1.471161 -1.540618 15 1 0 0.088862 2.551311 -1.547228 16 1 0 0.885795 1.044056 -2.121262 17 16 0 2.026827 -0.000005 0.724468 18 8 0 1.708929 -0.000060 2.092349 19 8 0 3.158543 -0.000018 -0.109862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090260 0.000000 3 C 1.346697 2.129680 0.000000 4 H 2.134060 2.493014 1.089235 0.000000 5 C 2.438238 3.441876 1.458304 2.184289 0.000000 6 H 3.393837 4.305637 2.184289 2.458119 1.089235 7 C 2.833026 3.923211 2.438238 3.393837 1.346697 8 H 3.923211 5.013339 3.441876 4.305637 2.129681 9 C 2.527164 3.499569 2.875016 3.962770 2.468870 10 C 1.473145 2.187606 2.468870 3.470608 2.875015 11 C 2.441541 2.637776 3.674680 4.573151 4.218276 12 H 3.454318 3.718966 4.602998 5.563042 4.922639 13 H 2.701956 2.437603 4.043955 4.765055 4.877963 14 C 3.781054 4.659181 4.218276 5.305273 3.674680 15 H 4.664332 5.614474 4.877963 5.937022 4.043955 16 H 4.224614 4.929302 4.922639 6.006641 4.602998 17 S 4.281734 4.745461 4.955425 5.831794 4.955472 18 O 4.490459 4.937481 4.896192 5.603907 4.896251 19 O 5.272464 5.651813 6.105514 7.032163 6.105566 6 7 8 9 10 6 H 0.000000 7 C 2.134060 0.000000 8 H 2.493015 1.090260 0.000000 9 C 3.470608 1.473145 2.187606 0.000000 10 C 3.962770 2.527164 3.499569 1.488303 0.000000 11 C 5.305273 3.781054 4.659181 2.486881 1.343777 12 H 6.006640 4.224614 4.929302 2.776001 2.144473 13 H 5.937022 4.664333 5.614474 3.487453 2.137360 14 C 4.573151 2.441541 2.637776 1.343777 2.486881 15 H 4.765054 2.701956 2.437602 2.137360 3.487453 16 H 5.563042 3.454318 3.718966 2.144473 2.776001 17 S 5.831866 4.281830 4.745619 3.381909 3.381868 18 O 5.604002 4.490572 4.937671 4.001459 4.001417 19 O 7.032245 5.272575 5.652000 4.149490 4.149435 11 12 13 14 15 11 C 0.000000 12 H 1.081249 0.000000 13 H 1.080208 1.799009 0.000000 14 C 2.942172 2.704078 4.022337 0.000000 15 H 4.022337 3.726908 5.102471 1.080208 0.000000 16 H 2.704078 2.087892 3.726908 1.081249 1.799009 17 S 3.329472 3.238883 3.927453 3.329509 3.927534 18 O 4.244591 4.418429 4.730740 4.244622 4.730818 19 O 3.699880 3.209534 4.242283 3.699964 4.242434 16 17 18 19 16 H 0.000000 17 S 3.238857 0.000000 18 O 4.418399 1.404336 0.000000 19 O 3.209549 1.406018 2.636497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178394 0.5980621 0.5851694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2367028851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000374 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122296144788E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090922 0.000007466 -0.000096265 2 1 -0.000008038 0.000000789 -0.000009186 3 6 0.000021287 -0.000004672 0.000044891 4 1 0.000011878 0.000001095 0.000011423 5 6 0.000021297 0.000004684 0.000044913 6 1 0.000011881 -0.000001094 0.000011427 7 6 -0.000090919 -0.000007458 -0.000096266 8 1 -0.000008038 -0.000000788 -0.000009185 9 6 -0.000192985 0.000004902 -0.000249925 10 6 -0.000192982 -0.000004894 -0.000249917 11 6 -0.000291599 0.000007369 -0.000379403 12 1 -0.000031961 0.000000391 -0.000038951 13 1 -0.000024755 0.000000542 -0.000033604 14 6 -0.000291609 -0.000007372 -0.000379435 15 1 -0.000024759 -0.000000542 -0.000033610 16 1 -0.000031959 -0.000000391 -0.000038949 17 16 0.000509269 0.000000127 0.000871617 18 8 0.000705088 -0.000000110 0.000505628 19 8 -0.000000175 -0.000000045 0.000124798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871617 RMS 0.000209199 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 = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005720547 at pt 95 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 10.01693 # 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 -1.922448 -1.416513 -0.143994 2 1 0 -1.909523 -2.506667 -0.151672 3 6 0 -2.870006 -0.729203 0.521837 4 1 0 -3.660442 -1.229137 1.080136 5 6 0 -2.870067 0.729103 0.521839 6 1 0 -3.660551 1.228969 1.080131 7 6 0 -1.922558 1.416493 -0.143979 8 1 0 -1.909724 2.506648 -0.151652 9 6 0 -0.852944 0.744176 -0.901670 10 6 0 -0.852901 -0.744104 -0.901699 11 6 0 0.071854 -1.470948 -1.551472 12 1 0 0.875890 -1.043492 -2.134472 13 1 0 0.080809 -2.551071 -1.558567 14 6 0 0.071796 1.471099 -1.551375 15 1 0 0.080690 2.551223 -1.558427 16 1 0 0.875883 1.043713 -2.134356 17 16 0 2.032121 -0.000003 0.733515 18 8 0 1.723682 -0.000062 2.103600 19 8 0 3.158829 -0.000019 -0.107571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090257 0.000000 3 C 1.346697 2.129676 0.000000 4 H 2.134064 2.493020 1.089230 0.000000 5 C 2.438234 3.441870 1.458306 2.184283 0.000000 6 H 3.393827 4.305626 2.184283 2.458106 1.089230 7 C 2.833007 3.923190 2.438234 3.393827 1.346697 8 H 3.923190 5.013315 3.441870 4.305626 2.129676 9 C 2.527150 3.499547 2.875023 3.962772 2.468884 10 C 1.473153 2.187606 2.468884 3.470621 2.875022 11 C 2.441556 2.637804 3.674688 4.573168 4.218262 12 H 3.454249 3.718992 4.602878 5.562955 4.922425 13 H 2.702087 2.437775 4.044081 4.765210 4.878042 14 C 3.781010 4.659122 4.218262 5.305255 3.674688 15 H 4.664344 5.614459 4.878042 5.937104 4.044081 16 H 4.224323 4.928967 4.922426 6.006417 4.602878 17 S 4.291286 4.754311 4.960584 5.834054 4.960630 18 O 4.511349 4.956762 4.912799 5.616662 4.912859 19 O 5.275145 5.654504 6.105302 7.030209 6.105355 6 7 8 9 10 6 H 0.000000 7 C 2.134064 0.000000 8 H 2.493020 1.090257 0.000000 9 C 3.470621 1.473153 2.187606 0.000000 10 C 3.962772 2.527150 3.499547 1.488279 0.000000 11 C 5.305255 3.781010 4.659122 2.486819 1.343756 12 H 6.006417 4.224323 4.928967 2.775684 2.144314 13 H 5.937104 4.664344 5.614459 3.487414 2.137387 14 C 4.573168 2.441556 2.637804 1.343756 2.486819 15 H 4.765209 2.702087 2.437775 2.137386 3.487414 16 H 5.562956 3.454249 3.718991 2.144313 2.775685 17 S 5.834126 4.291380 4.754467 3.398710 3.398670 18 O 5.616758 4.511464 4.956954 4.027969 4.027927 19 O 7.030291 5.275256 5.654693 4.156770 4.156715 11 12 13 14 15 11 C 0.000000 12 H 1.081240 0.000000 13 H 1.080183 1.799059 0.000000 14 C 2.942047 2.703652 4.022186 0.000000 15 H 4.022186 3.726412 5.102294 1.080183 0.000000 16 H 2.703652 2.087205 3.726412 1.081240 1.799059 17 S 3.350745 3.263600 3.945783 3.350781 3.945863 18 O 4.272188 4.446206 4.755854 4.272222 4.755935 19 O 3.711859 3.226294 4.252935 3.711944 4.253088 16 17 18 19 16 H 0.000000 17 S 3.263573 0.000000 18 O 4.446178 1.404375 0.000000 19 O 3.226310 1.406021 2.636081 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094419 0.5963051 0.5822314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9557382855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123216988706E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088171 0.000007277 -0.000093420 2 1 -0.000007770 0.000000768 -0.000008871 3 6 0.000019300 -0.000004531 0.000040257 4 1 0.000011324 0.000001066 0.000010578 5 6 0.000019295 0.000004545 0.000040251 6 1 0.000011323 -0.000001065 0.000010575 7 6 -0.000088159 -0.000007269 -0.000093395 8 1 -0.000007768 -0.000000767 -0.000008868 9 6 -0.000186169 0.000004813 -0.000239885 10 6 -0.000186171 -0.000004808 -0.000239881 11 6 -0.000280959 0.000007145 -0.000362863 12 1 -0.000030929 0.000000321 -0.000037197 13 1 -0.000023817 0.000000515 -0.000032057 14 6 -0.000280970 -0.000007147 -0.000362895 15 1 -0.000023815 -0.000000516 -0.000032058 16 1 -0.000030936 -0.000000322 -0.000037208 17 16 0.000492770 0.000000136 0.000843200 18 8 0.000688071 -0.000000114 0.000485055 19 8 -0.000006449 -0.000000048 0.000118682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843200 RMS 0.000202104 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 = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005965537 at pt 95 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 10.26127 # 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 -1.924929 -1.416504 -0.146778 2 1 0 -1.912212 -2.506655 -0.154768 3 6 0 -2.869643 -0.729204 0.523092 4 1 0 -3.657793 -1.229131 1.084610 5 6 0 -2.869703 0.729104 0.523095 6 1 0 -3.657902 1.228963 1.084605 7 6 0 -1.925039 1.416484 -0.146763 8 1 0 -1.912412 2.506637 -0.154747 9 6 0 -0.858378 0.744163 -0.908617 10 6 0 -0.858335 -0.744091 -0.908646 11 6 0 0.063807 -1.470887 -1.562136 12 1 0 0.865980 -1.043166 -2.147488 13 1 0 0.072662 -2.550985 -1.569639 14 6 0 0.063750 1.471038 -1.562039 15 1 0 0.072542 2.551137 -1.569499 16 1 0 0.865972 1.043386 -2.147374 17 16 0 2.037421 -0.000002 0.742579 18 8 0 1.738600 -0.000065 2.114837 19 8 0 3.159000 -0.000020 -0.105345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090255 0.000000 3 C 1.346696 2.129671 0.000000 4 H 2.134068 2.493026 1.089224 0.000000 5 C 2.438229 3.441863 1.458308 2.184277 0.000000 6 H 3.393817 4.305615 2.184277 2.458093 1.089224 7 C 2.832988 3.923168 2.438229 3.393817 1.346696 8 H 3.923168 5.013292 3.441863 4.305615 2.129671 9 C 2.527135 3.499525 2.875029 3.962773 2.468898 10 C 1.473161 2.187606 2.468898 3.470634 2.875029 11 C 2.441570 2.637831 3.674697 4.573185 4.218250 12 H 3.454184 3.719016 4.602765 5.562873 4.922223 13 H 2.702212 2.437939 4.044202 4.765357 4.878118 14 C 3.780966 4.659064 4.218250 5.305238 3.674697 15 H 4.664354 5.614443 4.878117 5.937181 4.044201 16 H 4.224046 4.928648 4.922223 6.006205 4.602765 17 S 4.300890 4.763207 4.965802 5.836370 4.965847 18 O 4.532399 4.976196 4.929625 5.629657 4.929685 19 O 5.277733 5.657106 6.105012 7.028184 6.105065 6 7 8 9 10 6 H 0.000000 7 C 2.134068 0.000000 8 H 2.493026 1.090255 0.000000 9 C 3.470634 1.473161 2.187606 0.000000 10 C 3.962773 2.527135 3.499525 1.488255 0.000000 11 C 5.305238 3.780966 4.659064 2.486757 1.343736 12 H 6.006205 4.224046 4.928648 2.775384 2.144163 13 H 5.937182 4.664354 5.614443 3.487376 2.137412 14 C 4.573185 2.441570 2.637831 1.343736 2.486757 15 H 4.765357 2.702212 2.437939 2.137412 3.487376 16 H 5.562874 3.454184 3.719016 2.144163 2.775384 17 S 5.836441 4.300983 4.763361 3.415536 3.415497 18 O 5.629753 4.532515 4.976389 4.054559 4.054516 19 O 7.028266 5.277845 5.657295 4.163938 4.163882 11 12 13 14 15 11 C 0.000000 12 H 1.081232 0.000000 13 H 1.080160 1.799106 0.000000 14 C 2.941925 2.703247 4.022040 0.000000 15 H 4.022040 3.725940 5.102122 1.080160 0.000000 16 H 2.703247 2.086552 3.725940 1.081232 1.799106 17 S 3.371998 3.288306 3.964107 3.372033 3.964185 18 O 4.299811 4.474029 4.780994 4.299847 4.781078 19 O 3.723695 3.242906 4.263456 3.723781 4.263610 16 17 18 19 16 H 0.000000 17 S 3.288280 0.000000 18 O 4.474004 1.404416 0.000000 19 O 3.242924 1.406028 2.635667 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012269 0.5945252 0.5793048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6770250437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000376 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124104882958E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085452 0.000007100 -0.000090596 2 1 -0.000007512 0.000000749 -0.000008567 3 6 0.000017430 -0.000004422 0.000035854 4 1 0.000010790 0.000001037 0.000009765 5 6 0.000017442 0.000004433 0.000035878 6 1 0.000010794 -0.000001035 0.000009771 7 6 -0.000085449 -0.000007093 -0.000090600 8 1 -0.000007512 -0.000000748 -0.000008567 9 6 -0.000179394 0.000004744 -0.000230032 10 6 -0.000179394 -0.000004739 -0.000230026 11 6 -0.000270314 0.000006937 -0.000346610 12 1 -0.000029882 0.000000261 -0.000035480 13 1 -0.000022875 0.000000494 -0.000030545 14 6 -0.000270326 -0.000006941 -0.000346643 15 1 -0.000022879 -0.000000494 -0.000030552 16 1 -0.000029880 -0.000000260 -0.000035475 17 16 0.000476162 0.000000147 0.000815068 18 8 0.000670967 -0.000000119 0.000464597 19 8 -0.000012717 -0.000000051 0.000112761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815068 RMS 0.000195071 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 = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006245928 at pt 95 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 10.50562 # 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 -1.927425 -1.416494 -0.149581 2 1 0 -1.914912 -2.506643 -0.157873 3 6 0 -2.869317 -0.729205 0.524262 4 1 0 -3.655199 -1.229124 1.088946 5 6 0 -2.869377 0.729105 0.524265 6 1 0 -3.655307 1.228957 1.088942 7 6 0 -1.927535 1.416474 -0.149566 8 1 0 -1.915112 2.506625 -0.157852 9 6 0 -0.863812 0.744151 -0.915529 10 6 0 -0.863769 -0.744079 -0.915557 11 6 0 0.055780 -1.470828 -1.572705 12 1 0 0.856080 -1.042855 -2.160418 13 1 0 0.064543 -2.550902 -1.580586 14 6 0 0.055723 1.470978 -1.572609 15 1 0 0.064423 2.551053 -1.580448 16 1 0 0.856072 1.043074 -2.160305 17 16 0 2.042726 0.000000 0.751662 18 8 0 1.753690 -0.000068 2.126058 19 8 0 3.159047 -0.000022 -0.103188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090252 0.000000 3 C 1.346696 2.129667 0.000000 4 H 2.134072 2.493032 1.089219 0.000000 5 C 2.438224 3.441857 1.458309 2.184271 0.000000 6 H 3.393807 4.305604 2.184271 2.458081 1.089219 7 C 2.832968 3.923146 2.438224 3.393807 1.346696 8 H 3.923146 5.013267 3.441857 4.305604 2.129667 9 C 2.527119 3.499502 2.875034 3.962774 2.468911 10 C 1.473168 2.187606 2.468911 3.470646 2.875034 11 C 2.441585 2.637857 3.674706 4.573202 4.218238 12 H 3.454123 3.719040 4.602658 5.562796 4.922031 13 H 2.702331 2.438096 4.044317 4.765499 4.878189 14 C 3.780923 4.659008 4.218238 5.305221 3.674706 15 H 4.664362 5.614426 4.878189 5.937255 4.044317 16 H 4.223783 4.928344 4.922031 6.006004 4.602658 17 S 4.310544 4.772149 4.971077 5.838737 4.971122 18 O 4.553614 4.995788 4.946674 5.642894 4.946735 19 O 5.280222 5.659611 6.104635 7.026082 6.104688 6 7 8 9 10 6 H 0.000000 7 C 2.134072 0.000000 8 H 2.493033 1.090252 0.000000 9 C 3.470646 1.473168 2.187606 0.000000 10 C 3.962773 2.527119 3.499502 1.488230 0.000000 11 C 5.305221 3.780923 4.659007 2.486697 1.343718 12 H 6.006004 4.223782 4.928344 2.775098 2.144021 13 H 5.937255 4.664362 5.614426 3.487337 2.137437 14 C 4.573202 2.441585 2.637857 1.343718 2.486697 15 H 4.765499 2.702331 2.438096 2.137437 3.487337 16 H 5.562796 3.454123 3.719040 2.144021 2.775098 17 S 5.838807 4.310636 4.772301 3.432382 3.432344 18 O 5.642992 4.553732 4.995984 4.081229 4.081184 19 O 7.026164 5.280334 5.659801 4.170982 4.170925 11 12 13 14 15 11 C 0.000000 12 H 1.081225 0.000000 13 H 1.080139 1.799150 0.000000 14 C 2.941806 2.702859 4.021898 0.000000 15 H 4.021898 3.725488 5.101956 1.080139 0.000000 16 H 2.702859 2.085929 3.725488 1.081225 1.799151 17 S 3.393223 3.312987 3.982422 3.393257 3.982498 18 O 4.327456 4.501887 4.806160 4.327495 4.806249 19 O 3.735373 3.259349 4.273833 3.735460 4.273988 16 17 18 19 16 H 0.000000 17 S 3.312959 0.000000 18 O 4.501863 1.404460 0.000000 19 O 3.259367 1.406038 2.635255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4931944 0.5927230 0.5763906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4006351771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000376 0.000000 -0.000492 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124960068414E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082763 0.000006921 -0.000087833 2 1 -0.000007261 0.000000731 -0.000008279 3 6 0.000015666 -0.000004308 0.000031701 4 1 0.000010274 0.000001009 0.000008991 5 6 0.000015658 0.000004321 0.000031692 6 1 0.000010273 -0.000001009 0.000008988 7 6 -0.000082751 -0.000006915 -0.000087808 8 1 -0.000007258 -0.000000730 -0.000008275 9 6 -0.000172603 0.000004644 -0.000220260 10 6 -0.000172605 -0.000004640 -0.000220256 11 6 -0.000259604 0.000006725 -0.000330555 12 1 -0.000028792 0.000000208 -0.000033759 13 1 -0.000021942 0.000000473 -0.000029077 14 6 -0.000259616 -0.000006728 -0.000330586 15 1 -0.000021939 -0.000000474 -0.000029076 16 1 -0.000028800 -0.000000210 -0.000033771 17 16 0.000459403 0.000000158 0.000787047 18 8 0.000653675 -0.000000122 0.000444153 19 8 -0.000019015 -0.000000056 0.000106962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787047 RMS 0.000188061 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 = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006556475 at pt 143 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 10.74996 # 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 -1.929938 -1.416484 -0.152406 2 1 0 -1.917626 -2.506631 -0.160991 3 6 0 -2.869029 -0.729205 0.525345 4 1 0 -3.652661 -1.229118 1.093144 5 6 0 -2.869090 0.729105 0.525348 6 1 0 -3.652769 1.228951 1.093141 7 6 0 -1.930048 1.416465 -0.152390 8 1 0 -1.917825 2.506613 -0.160969 9 6 0 -0.869245 0.744138 -0.922402 10 6 0 -0.869202 -0.744066 -0.922430 11 6 0 0.047777 -1.470769 -1.583176 12 1 0 0.846201 -1.042556 -2.173248 13 1 0 0.056456 -2.550821 -1.591409 14 6 0 0.047719 1.470920 -1.583082 15 1 0 0.056336 2.550972 -1.591272 16 1 0 0.846192 1.042775 -2.173137 17 16 0 2.048031 0.000002 0.760763 18 8 0 1.768957 -0.000071 2.137264 19 8 0 3.158960 -0.000023 -0.101103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090250 0.000000 3 C 1.346697 2.129664 0.000000 4 H 2.134075 2.493039 1.089214 0.000000 5 C 2.438219 3.441850 1.458310 2.184265 0.000000 6 H 3.393797 4.305594 2.184265 2.458068 1.089214 7 C 2.832949 3.923125 2.438219 3.393797 1.346697 8 H 3.923125 5.013243 3.441850 4.305594 2.129664 9 C 2.527103 3.499478 2.875039 3.962773 2.468924 10 C 1.473175 2.187605 2.468924 3.470657 2.875039 11 C 2.441599 2.637883 3.674716 4.573219 4.218226 12 H 3.454066 3.719063 4.602557 5.562723 4.921848 13 H 2.702445 2.438247 4.044428 4.765635 4.878257 14 C 3.780881 4.658952 4.218226 5.305205 3.674716 15 H 4.664368 5.614408 4.878257 5.937325 4.044428 16 H 4.223530 4.928053 4.921848 6.005812 4.602557 17 S 4.320249 4.781138 4.976409 5.841157 4.976453 18 O 4.575001 5.015547 4.963953 5.656384 4.964015 19 O 5.282601 5.662014 6.104163 7.023894 6.104216 6 7 8 9 10 6 H 0.000000 7 C 2.134075 0.000000 8 H 2.493039 1.090250 0.000000 9 C 3.470658 1.473175 2.187605 0.000000 10 C 3.962773 2.527103 3.499478 1.488204 0.000000 11 C 5.305205 3.780881 4.658952 2.486637 1.343701 12 H 6.005811 4.223530 4.928053 2.774824 2.143886 13 H 5.937325 4.664368 5.614408 3.487298 2.137461 14 C 4.573219 2.441599 2.637883 1.343701 2.486637 15 H 4.765635 2.702445 2.438247 2.137460 3.487298 16 H 5.562723 3.454066 3.719063 2.143886 2.774824 17 S 5.841226 4.320339 4.781287 3.449244 3.449207 18 O 5.656483 4.575119 5.015745 4.107981 4.107936 19 O 7.023977 5.282714 5.662204 4.177888 4.177831 11 12 13 14 15 11 C 0.000000 12 H 1.081218 0.000000 13 H 1.080118 1.799193 0.000000 14 C 2.941689 2.702486 4.021759 0.000000 15 H 4.021758 3.725054 5.101793 1.080118 0.000000 16 H 2.702485 2.085331 3.725053 1.081218 1.799194 17 S 3.414415 3.337626 4.000722 3.414448 4.000796 18 O 4.355121 4.529765 4.831354 4.355163 4.831446 19 O 3.746878 3.275594 4.284053 3.746966 4.284210 16 17 18 19 16 H 0.000000 17 S 3.337599 0.000000 18 O 4.529744 1.404506 0.000000 19 O 3.275615 1.406050 2.634843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853448 0.5908991 0.5734895 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1266415420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125782619626E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.96D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080066 0.000006745 -0.000085041 2 1 -0.000007010 0.000000711 -0.000007988 3 6 0.000013930 -0.000004203 0.000027687 4 1 0.000009758 0.000000983 0.000008235 5 6 0.000013944 0.000004213 0.000027709 6 1 0.000009762 -0.000000981 0.000008240 7 6 -0.000080064 -0.000006738 -0.000085048 8 1 -0.000007011 -0.000000711 -0.000007989 9 6 -0.000165769 0.000004558 -0.000210546 10 6 -0.000165767 -0.000004555 -0.000210536 11 6 -0.000248785 0.000006515 -0.000314610 12 1 -0.000027685 0.000000163 -0.000032068 13 1 -0.000020995 0.000000456 -0.000027620 14 6 -0.000248796 -0.000006521 -0.000314640 15 1 -0.000021003 -0.000000456 -0.000027629 16 1 -0.000027681 -0.000000162 -0.000032062 17 16 0.000442491 0.000000168 0.000759027 18 8 0.000636126 -0.000000131 0.000423641 19 8 -0.000025379 -0.000000056 0.000101238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759027 RMS 0.000181047 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 = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006909082 at pt 143 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 10.99430 # 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 -1.932468 -1.416474 -0.155253 2 1 0 -1.920355 -2.506618 -0.164125 3 6 0 -2.868782 -0.729205 0.526341 4 1 0 -3.650184 -1.229111 1.097201 5 6 0 -2.868843 0.729106 0.526344 6 1 0 -3.650292 1.228945 1.097198 7 6 0 -1.932578 1.416455 -0.155237 8 1 0 -1.920555 2.506601 -0.164103 9 6 0 -0.874674 0.744125 -0.929236 10 6 0 -0.874631 -0.744053 -0.929264 11 6 0 0.039803 -1.470711 -1.593545 12 1 0 0.836351 -1.042268 -2.185969 13 1 0 0.048406 -2.550741 -1.602106 14 6 0 0.039744 1.470862 -1.593451 15 1 0 0.048285 2.550893 -1.601971 16 1 0 0.836343 1.042488 -2.185859 17 16 0 2.053336 0.000004 0.769883 18 8 0 1.784409 -0.000074 2.148453 19 8 0 3.158728 -0.000024 -0.099097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090248 0.000000 3 C 1.346697 2.129660 0.000000 4 H 2.134079 2.493045 1.089209 0.000000 5 C 2.438214 3.441843 1.458311 2.184259 0.000000 6 H 3.393788 4.305583 2.184259 2.458056 1.089209 7 C 2.832929 3.923103 2.438214 3.393788 1.346697 8 H 3.923103 5.013219 3.441843 4.305583 2.129660 9 C 2.527087 3.499454 2.875043 3.962772 2.468936 10 C 1.473181 2.187605 2.468936 3.470668 2.875043 11 C 2.441613 2.637909 3.674726 4.573236 4.218215 12 H 3.454012 3.719087 4.602461 5.562654 4.921673 13 H 2.702555 2.438392 4.044535 4.765766 4.878323 14 C 3.780839 4.658896 4.218215 5.305190 3.674726 15 H 4.664373 5.614389 4.878322 5.937392 4.044535 16 H 4.223288 4.927773 4.921674 6.005628 4.602461 17 S 4.330003 4.790173 4.981798 5.843629 4.981842 18 O 4.596566 5.035480 4.981473 5.670138 4.981535 19 O 5.284861 5.664303 6.103585 7.021614 6.103639 6 7 8 9 10 6 H 0.000000 7 C 2.134079 0.000000 8 H 2.493045 1.090248 0.000000 9 C 3.470668 1.473181 2.187605 0.000000 10 C 3.962772 2.527086 3.499454 1.488178 0.000000 11 C 5.305190 3.780839 4.658896 2.486579 1.343685 12 H 6.005628 4.223288 4.927773 2.774561 2.143758 13 H 5.937393 4.664373 5.614389 3.487259 2.137483 14 C 4.573236 2.441614 2.637909 1.343685 2.486579 15 H 4.765766 2.702555 2.438392 2.137483 3.487259 16 H 5.562654 3.454012 3.719087 2.143758 2.774561 17 S 5.843698 4.330091 4.790320 3.466117 3.466081 18 O 5.670238 4.596687 5.035682 4.134819 4.134772 19 O 7.021697 5.284975 5.664495 4.184641 4.184583 11 12 13 14 15 11 C 0.000000 12 H 1.081212 0.000000 13 H 1.080098 1.799235 0.000000 14 C 2.941573 2.702125 4.021622 0.000000 15 H 4.021622 3.724635 5.101634 1.080098 0.000000 16 H 2.702125 2.084756 3.724635 1.081212 1.799235 17 S 3.435566 3.362209 4.019003 3.435597 4.019074 18 O 4.382804 4.557652 4.856573 4.382848 4.856669 19 O 3.758189 3.291616 4.294100 3.758278 4.294259 16 17 18 19 16 H 0.000000 17 S 3.362180 0.000000 18 O 4.557633 1.404555 0.000000 19 O 3.291637 1.406065 2.634432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776790 0.5890540 0.5706024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8551198738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126572505248E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077365 0.000006557 -0.000082254 2 1 -0.000006766 0.000000692 -0.000007708 3 6 0.000012228 -0.000004081 0.000023848 4 1 0.000009248 0.000000954 0.000007504 5 6 0.000012222 0.000004094 0.000023838 6 1 0.000009246 -0.000000953 0.000007501 7 6 -0.000077352 -0.000006553 -0.000082230 8 1 -0.000006762 -0.000000692 -0.000007703 9 6 -0.000158860 0.000004444 -0.000200829 10 6 -0.000158861 -0.000004439 -0.000200825 11 6 -0.000237844 0.000006293 -0.000298746 12 1 -0.000026533 0.000000119 -0.000030368 13 1 -0.000020053 0.000000438 -0.000026193 14 6 -0.000237856 -0.000006297 -0.000298775 15 1 -0.000020046 -0.000000439 -0.000026189 16 1 -0.000026543 -0.000000122 -0.000030383 17 16 0.000425453 0.000000179 0.000730938 18 8 0.000618268 -0.000000132 0.000403010 19 8 -0.000031823 -0.000000064 0.000095564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730938 RMS 0.000174013 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 = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007305933 at pt 143 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 11.23864 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.935017 -1.416464 -0.158124 2 1 0 -1.923102 -2.506606 -0.167277 3 6 0 -2.868579 -0.729205 0.527244 4 1 0 -3.647772 -1.229105 1.101112 5 6 0 -2.868639 0.729106 0.527248 6 1 0 -3.647879 1.228939 1.101110 7 6 0 -1.935126 1.416446 -0.158107 8 1 0 -1.923301 2.506588 -0.167254 9 6 0 -0.880097 0.744112 -0.936028 10 6 0 -0.880053 -0.744040 -0.936056 11 6 0 0.031863 -1.470654 -1.603806 12 1 0 0.826544 -1.041991 -2.198566 13 1 0 0.040396 -2.550663 -1.612675 14 6 0 0.031804 1.470805 -1.603714 15 1 0 0.040275 2.550815 -1.612540 16 1 0 0.826533 1.042210 -2.198458 17 16 0 2.058639 0.000007 0.779025 18 8 0 1.800057 -0.000078 2.159624 19 8 0 3.158337 -0.000026 -0.097178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090245 0.000000 3 C 1.346698 2.129658 0.000000 4 H 2.134083 2.493052 1.089204 0.000000 5 C 2.438208 3.441837 1.458311 2.184252 0.000000 6 H 3.393778 4.305573 2.184252 2.458044 1.089204 7 C 2.832910 3.923081 2.438208 3.393778 1.346698 8 H 3.923081 5.013195 3.441837 4.305573 2.129658 9 C 2.527070 3.499429 2.875047 3.962771 2.468948 10 C 1.473187 2.187604 2.468948 3.470678 2.875046 11 C 2.441628 2.637935 3.674736 4.573253 4.218205 12 H 3.453961 3.719110 4.602370 5.562588 4.921506 13 H 2.702661 2.438532 4.044638 4.765893 4.878385 14 C 3.780798 4.658842 4.218205 5.305174 3.674736 15 H 4.664376 5.614369 4.878385 5.937457 4.044638 16 H 4.223056 4.927503 4.921506 6.005451 4.602370 17 S 4.339807 4.799256 4.987246 5.846159 4.987289 18 O 4.618321 5.055598 4.999246 5.684171 4.999309 19 O 5.286990 5.666470 6.102895 7.019234 6.102949 6 7 8 9 10 6 H 0.000000 7 C 2.134083 0.000000 8 H 2.493052 1.090245 0.000000 9 C 3.470678 1.473187 2.187604 0.000000 10 C 3.962770 2.527069 3.499429 1.488152 0.000000 11 C 5.305174 3.780798 4.658842 2.486521 1.343670 12 H 6.005451 4.223056 4.927503 2.774308 2.143637 13 H 5.937457 4.664376 5.614369 3.487220 2.137505 14 C 4.573253 2.441628 2.637935 1.343670 2.486521 15 H 4.765893 2.702661 2.438532 2.137505 3.487220 16 H 5.562588 3.453961 3.719110 2.143637 2.774308 17 S 5.846226 4.339893 4.799400 3.482997 3.482962 18 O 5.684272 4.618442 5.055802 4.161743 4.161695 19 O 7.019318 5.287104 5.666663 4.191224 4.191165 11 12 13 14 15 11 C 0.000000 12 H 1.081207 0.000000 13 H 1.080080 1.799275 0.000000 14 C 2.941459 2.701777 4.021487 0.000000 15 H 4.021487 3.724231 5.101478 1.080079 0.000000 16 H 2.701777 2.084201 3.724231 1.081207 1.799275 17 S 3.456667 3.386719 4.037258 3.456696 4.037326 18 O 4.410500 4.585535 4.881816 4.410547 4.881916 19 O 3.769285 3.307383 4.303956 3.769376 4.304117 16 17 18 19 16 H 0.000000 17 S 3.386691 0.000000 18 O 4.585520 1.404606 0.000000 19 O 3.307407 1.406082 2.634023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4701982 0.5871880 0.5677300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5861497143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127329641124E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074640 0.000006367 -0.000079414 2 1 -0.000006515 0.000000674 -0.000007422 3 6 0.000010501 -0.000003969 0.000020099 4 1 0.000008727 0.000000926 0.000006786 5 6 0.000010514 0.000003977 0.000020124 6 1 0.000008730 -0.000000926 0.000006792 7 6 -0.000074637 -0.000006361 -0.000079422 8 1 -0.000006517 -0.000000673 -0.000007423 9 6 -0.000151872 0.000004335 -0.000191106 10 6 -0.000151871 -0.000004333 -0.000191096 11 6 -0.000226776 0.000006067 -0.000282938 12 1 -0.000025365 0.000000083 -0.000028695 13 1 -0.000019091 0.000000421 -0.000024766 14 6 -0.000226788 -0.000006074 -0.000282967 15 1 -0.000019101 -0.000000421 -0.000024777 16 1 -0.000025359 -0.000000081 -0.000028686 17 16 0.000408308 0.000000189 0.000702740 18 8 0.000600093 -0.000000144 0.000382232 19 8 -0.000038341 -0.000000059 0.000089938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702740 RMS 0.000166955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007758487 at pt 143 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 11.48298 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.937585 -1.416455 -0.161020 2 1 0 -1.925867 -2.506594 -0.170449 3 6 0 -2.868424 -0.729205 0.528053 4 1 0 -3.645432 -1.229099 1.104871 5 6 0 -2.868484 0.729106 0.528056 6 1 0 -3.645539 1.228933 1.104869 7 6 0 -1.937694 1.416436 -0.161004 8 1 0 -1.926065 2.506576 -0.170426 9 6 0 -0.885510 0.744099 -0.942775 10 6 0 -0.885466 -0.744026 -0.942803 11 6 0 0.023964 -1.470598 -1.613953 12 1 0 0.816787 -1.041723 -2.211027 13 1 0 0.032434 -2.550587 -1.623110 14 6 0 0.023905 1.470748 -1.613862 15 1 0 0.032311 2.550738 -1.622978 16 1 0 0.816777 1.041942 -2.210920 17 16 0 2.063938 0.000009 0.788188 18 8 0 1.815912 -0.000082 2.170776 19 8 0 3.157773 -0.000028 -0.095353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090243 0.000000 3 C 1.346698 2.129655 0.000000 4 H 2.134087 2.493058 1.089199 0.000000 5 C 2.438203 3.441830 1.458312 2.184246 0.000000 6 H 3.393768 4.305563 2.184246 2.458031 1.089199 7 C 2.832891 3.923059 2.438203 3.393768 1.346698 8 H 3.923059 5.013171 3.441830 4.305563 2.129655 9 C 2.527052 3.499405 2.875049 3.962768 2.468959 10 C 1.473193 2.187603 2.468959 3.470688 2.875049 11 C 2.441642 2.637960 3.674747 4.573270 4.218194 12 H 3.453913 3.719134 4.602283 5.562526 4.921346 13 H 2.702764 2.438668 4.044739 4.766016 4.878446 14 C 3.780758 4.658788 4.218194 5.305159 3.674747 15 H 4.664379 5.614349 4.878445 5.937518 4.044738 16 H 4.222832 4.927244 4.921346 6.005282 4.602283 17 S 4.349661 4.808387 4.992757 5.848752 4.992799 18 O 4.640272 5.075908 5.017287 5.698501 5.017351 19 O 5.288974 5.668501 6.102080 7.016748 6.102135 6 7 8 9 10 6 H 0.000000 7 C 2.134087 0.000000 8 H 2.493059 1.090243 0.000000 9 C 3.470688 1.473193 2.187603 0.000000 10 C 3.962768 2.527052 3.499404 1.488125 0.000000 11 C 5.305159 3.780758 4.658788 2.486464 1.343656 12 H 6.005282 4.222832 4.927243 2.774065 2.143521 13 H 5.937519 4.664379 5.614349 3.487181 2.137527 14 C 4.573270 2.441643 2.637960 1.343656 2.486464 15 H 4.766016 2.702764 2.438667 2.137526 3.487181 16 H 5.562526 3.453913 3.719134 2.143521 2.774065 17 S 5.848818 4.349746 4.808528 3.499877 3.499843 18 O 5.698603 4.640396 5.076116 4.188757 4.188707 19 O 7.016832 5.289089 5.668696 4.197616 4.197557 11 12 13 14 15 11 C 0.000000 12 H 1.081203 0.000000 13 H 1.080062 1.799313 0.000000 14 C 2.941346 2.701441 4.021355 0.000000 15 H 4.021355 3.723840 5.101326 1.080062 0.000000 16 H 2.701440 2.083666 3.723840 1.081202 1.799313 17 S 3.477709 3.411141 4.055479 3.477736 4.055545 18 O 4.438205 4.613401 4.907081 4.438255 4.907187 19 O 3.780142 3.322863 4.313599 3.780235 4.313763 16 17 18 19 16 H 0.000000 17 S 3.411112 0.000000 18 O 4.613388 1.404659 0.000000 19 O 3.322888 1.406101 2.633616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629045 0.5853015 0.5648730 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3198177595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128053931591E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.48D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071903 0.000006168 -0.000076567 2 1 -0.000006270 0.000000652 -0.000007140 3 6 0.000008766 -0.000003849 0.000016499 4 1 0.000008204 0.000000895 0.000006092 5 6 0.000008762 0.000003859 0.000016494 6 1 0.000008204 -0.000000895 0.000006091 7 6 -0.000071896 -0.000006163 -0.000076548 8 1 -0.000006266 -0.000000652 -0.000007134 9 6 -0.000144809 0.000004214 -0.000181368 10 6 -0.000144813 -0.000004210 -0.000181369 11 6 -0.000215579 0.000005827 -0.000267175 12 1 -0.000024155 0.000000045 -0.000027011 13 1 -0.000018138 0.000000404 -0.000023368 14 6 -0.000215597 -0.000005831 -0.000267209 15 1 -0.000018130 -0.000000405 -0.000023362 16 1 -0.000024165 -0.000000048 -0.000027026 17 16 0.000391127 0.000000200 0.000674435 18 8 0.000581591 -0.000000139 0.000361291 19 8 -0.000044929 -0.000000073 0.000084372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674435 RMS 0.000159877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008276428 at pt 143 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 11.72732 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.940174 -1.416445 -0.163944 2 1 0 -1.928652 -2.506582 -0.173643 3 6 0 -2.868323 -0.729205 0.528761 4 1 0 -3.643174 -1.229092 1.108469 5 6 0 -2.868383 0.729106 0.528765 6 1 0 -3.643281 1.228927 1.108468 7 6 0 -1.940283 1.416427 -0.163926 8 1 0 -1.928850 2.506564 -0.173618 9 6 0 -0.890909 0.744085 -0.949473 10 6 0 -0.890866 -0.744013 -0.949500 11 6 0 0.016114 -1.470542 -1.623978 12 1 0 0.807096 -1.041465 -2.223336 13 1 0 0.024524 -2.550513 -1.633406 14 6 0 0.016054 1.470693 -1.623888 15 1 0 0.024402 2.550664 -1.633275 16 1 0 0.807084 1.041684 -2.223232 17 16 0 2.069231 0.000012 0.797375 18 8 0 1.831984 -0.000086 2.181908 19 8 0 3.157020 -0.000030 -0.093633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090241 0.000000 3 C 1.346699 2.129653 0.000000 4 H 2.134091 2.493065 1.089193 0.000000 5 C 2.438198 3.441824 1.458311 2.184239 0.000000 6 H 3.393758 4.305553 2.184239 2.458019 1.089193 7 C 2.832872 3.923038 2.438198 3.393758 1.346699 8 H 3.923038 5.013146 3.441824 4.305553 2.129653 9 C 2.527034 3.499380 2.875052 3.962766 2.468970 10 C 1.473198 2.187602 2.468970 3.470697 2.875052 11 C 2.441657 2.637985 3.674757 4.573286 4.218184 12 H 3.453868 3.719157 4.602201 5.562466 4.921192 13 H 2.702863 2.438798 4.044835 4.766135 4.878504 14 C 3.780718 4.658734 4.218184 5.305145 3.674757 15 H 4.664381 5.614328 4.878503 5.937578 4.044835 16 H 4.222617 4.926993 4.921192 6.005119 4.602201 17 S 4.359566 4.817568 4.998335 5.851414 4.998376 18 O 4.662432 5.096423 5.035613 5.713150 5.035678 19 O 5.290800 5.670385 6.101133 7.014148 6.101188 6 7 8 9 10 6 H 0.000000 7 C 2.134091 0.000000 8 H 2.493065 1.090241 0.000000 9 C 3.470697 1.473198 2.187602 0.000000 10 C 3.962765 2.527034 3.499379 1.488098 0.000000 11 C 5.305145 3.780718 4.658734 2.486408 1.343643 12 H 6.005119 4.222617 4.926993 2.773831 2.143411 13 H 5.937578 4.664381 5.614328 3.487142 2.137547 14 C 4.573286 2.441657 2.637985 1.343643 2.486408 15 H 4.766134 2.702863 2.438798 2.137547 3.487142 16 H 5.562466 3.453868 3.719157 2.143411 2.773831 17 S 5.851479 4.359648 4.817705 3.516753 3.516720 18 O 5.713254 4.662558 5.096633 4.215861 4.215811 19 O 7.014233 5.290916 5.670580 4.203796 4.203736 11 12 13 14 15 11 C 0.000000 12 H 1.081199 0.000000 13 H 1.080045 1.799350 0.000000 14 C 2.941235 2.701115 4.021226 0.000000 15 H 4.021225 3.723462 5.101177 1.080044 0.000000 16 H 2.701114 2.083149 3.723462 1.081199 1.799351 17 S 3.498681 3.435456 4.073660 3.498707 4.073722 18 O 4.465915 4.641233 4.932364 4.465969 4.932474 19 O 3.790733 3.338018 4.323008 3.790827 4.323174 16 17 18 19 16 H 0.000000 17 S 3.435427 0.000000 18 O 4.641224 1.404713 0.000000 19 O 3.338047 1.406122 2.633212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558004 0.5833946 0.5620321 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0562152661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128745315754E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.49D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069154 0.000005953 -0.000073660 2 1 -0.000006019 0.000000631 -0.000006850 3 6 0.000006980 -0.000003724 0.000012981 4 1 0.000007665 0.000000864 0.000005410 5 6 0.000006992 0.000003732 0.000013001 6 1 0.000007667 -0.000000864 0.000005413 7 6 -0.000069147 -0.000005950 -0.000073665 8 1 -0.000006021 -0.000000630 -0.000006853 9 6 -0.000137680 0.000004084 -0.000171631 10 6 -0.000137674 -0.000004080 -0.000171616 11 6 -0.000204290 0.000005574 -0.000251490 12 1 -0.000022935 0.000000015 -0.000025361 13 1 -0.000017162 0.000000387 -0.000021963 14 6 -0.000204304 -0.000005580 -0.000251519 15 1 -0.000017173 -0.000000387 -0.000021977 16 1 -0.000022929 -0.000000014 -0.000025352 17 16 0.000373963 0.000000213 0.000646038 18 8 0.000562789 -0.000000154 0.000340196 19 8 -0.000051566 -0.000000070 0.000078898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646038 RMS 0.000152790 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008870681 at pt 143 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 11.97165 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.942787 -1.416435 -0.166895 2 1 0 -1.931459 -2.506570 -0.176859 3 6 0 -2.868282 -0.729204 0.529362 4 1 0 -3.641008 -1.229086 1.111895 5 6 0 -2.868342 0.729106 0.529366 6 1 0 -3.641114 1.228921 1.111894 7 6 0 -1.942896 1.416417 -0.166878 8 1 0 -1.931657 2.506553 -0.176835 9 6 0 -0.896293 0.744072 -0.956117 10 6 0 -0.896249 -0.743999 -0.956144 11 6 0 0.008319 -1.470488 -1.633872 12 1 0 0.797481 -1.041215 -2.235481 13 1 0 0.016676 -2.550440 -1.643556 14 6 0 0.008259 1.470638 -1.633784 15 1 0 0.016552 2.550591 -1.643427 16 1 0 0.797469 1.041434 -2.235377 17 16 0 2.074518 0.000016 0.806585 18 8 0 1.848288 -0.000091 2.193018 19 8 0 3.156061 -0.000032 -0.092028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090239 0.000000 3 C 1.346700 2.129651 0.000000 4 H 2.134094 2.493072 1.089188 0.000000 5 C 2.438192 3.441817 1.458311 2.184232 0.000000 6 H 3.393748 4.305543 2.184232 2.458007 1.089188 7 C 2.832853 3.923016 2.438192 3.393748 1.346700 8 H 3.923016 5.013122 3.441817 4.305543 2.129651 9 C 2.527016 3.499354 2.875054 3.962762 2.468980 10 C 1.473203 2.187601 2.468980 3.470705 2.875053 11 C 2.441671 2.638009 3.674768 4.573303 4.218174 12 H 3.453825 3.719180 4.602122 5.562410 4.921044 13 H 2.702959 2.438924 4.044929 4.766250 4.878560 14 C 3.780679 4.658682 4.218174 5.305130 3.674768 15 H 4.664382 5.614307 4.878559 5.937634 4.044929 16 H 4.222409 4.926751 4.921044 6.004962 4.602122 17 S 4.369524 4.826799 5.003987 5.854156 5.004027 18 O 4.684812 5.117151 5.054245 5.728143 5.054311 19 O 5.292452 5.672106 6.100043 7.011430 6.100099 6 7 8 9 10 6 H 0.000000 7 C 2.134094 0.000000 8 H 2.493072 1.090239 0.000000 9 C 3.470705 1.473203 2.187601 0.000000 10 C 3.962762 2.527016 3.499354 1.488071 0.000000 11 C 5.305130 3.780679 4.658682 2.486352 1.343631 12 H 6.004962 4.222410 4.926751 2.773606 2.143306 13 H 5.937634 4.664382 5.614307 3.487104 2.137568 14 C 4.573303 2.441671 2.638009 1.343631 2.486352 15 H 4.766249 2.702959 2.438924 2.137567 3.487103 16 H 5.562410 3.453825 3.719180 2.143306 2.773606 17 S 5.854219 4.369604 4.826933 3.533618 3.533587 18 O 5.728249 4.684941 5.117367 4.243059 4.243007 19 O 7.011515 5.292570 5.672304 4.209740 4.209680 11 12 13 14 15 11 C 0.000000 12 H 1.081196 0.000000 13 H 1.080028 1.799387 0.000000 14 C 2.941126 2.700800 4.021099 0.000000 15 H 4.021099 3.723097 5.101032 1.080028 0.000000 16 H 2.700799 2.082649 3.723097 1.081196 1.799387 17 S 3.519573 3.459646 4.091789 3.519597 4.091848 18 O 4.493622 4.669018 4.957659 4.493680 4.957776 19 O 3.801027 3.352812 4.332154 3.801124 4.332325 16 17 18 19 16 H 0.000000 17 S 3.459616 0.000000 18 O 4.669012 1.404768 0.000000 19 O 3.352842 1.406144 2.632813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488890 0.5814675 0.5592082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7954439464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 -0.000056 0.000000 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) = -0.129403788011E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.58D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.35D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066393 0.000005729 -0.000070745 2 1 -0.000005773 0.000000608 -0.000006565 3 6 0.000005163 -0.000003592 0.000009597 4 1 0.000007117 0.000000830 0.000004752 5 6 0.000005158 0.000003602 0.000009590 6 1 0.000007116 -0.000000828 0.000004750 7 6 -0.000066387 -0.000005725 -0.000070728 8 1 -0.000005770 -0.000000607 -0.000006561 9 6 -0.000130496 0.000003941 -0.000161888 10 6 -0.000130499 -0.000003938 -0.000161883 11 6 -0.000192916 0.000005310 -0.000235894 12 1 -0.000021680 -0.000000016 -0.000023704 13 1 -0.000016202 0.000000369 -0.000020593 14 6 -0.000192936 -0.000005315 -0.000235928 15 1 -0.000016195 -0.000000370 -0.000020588 16 1 -0.000021690 0.000000014 -0.000023719 17 16 0.000356869 0.000000223 0.000617573 18 8 0.000543735 -0.000000156 0.000318959 19 8 -0.000058220 -0.000000077 0.000073577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617573 RMS 0.000145707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009557782 at pt 143 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 12.21599 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.945425 -1.416426 -0.169875 2 1 0 -1.934290 -2.506558 -0.180100 3 6 0 -2.868309 -0.729204 0.529850 4 1 0 -3.638946 -1.229079 1.115138 5 6 0 -2.868369 0.729106 0.529855 6 1 0 -3.639052 1.228915 1.115139 7 6 0 -1.945533 1.416408 -0.169857 8 1 0 -1.934486 2.506541 -0.180074 9 6 0 -0.901655 0.744058 -0.962702 10 6 0 -0.901611 -0.743986 -0.962729 11 6 0 0.000588 -1.470435 -1.643626 12 1 0 0.787958 -1.040974 -2.247440 13 1 0 0.008895 -2.550370 -1.653551 14 6 0 0.000527 1.470585 -1.643539 15 1 0 0.008771 2.550521 -1.653424 16 1 0 0.787945 1.041192 -2.247340 17 16 0 2.079798 0.000019 0.815821 18 8 0 1.864839 -0.000096 2.204102 19 8 0 3.154878 -0.000035 -0.090550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090237 0.000000 3 C 1.346701 2.129649 0.000000 4 H 2.134098 2.493079 1.089183 0.000000 5 C 2.438187 3.441810 1.458310 2.184224 0.000000 6 H 3.393738 4.305533 2.184224 2.457994 1.089183 7 C 2.832834 3.922995 2.438187 3.393739 1.346701 8 H 3.922995 5.013098 3.441810 4.305533 2.129649 9 C 2.526998 3.499329 2.875055 3.962758 2.468990 10 C 1.473207 2.187600 2.468990 3.470713 2.875055 11 C 2.441685 2.638032 3.674778 4.573318 4.218165 12 H 3.453784 3.719202 4.602047 5.562355 4.920902 13 H 2.703052 2.439046 4.045020 4.766360 4.878613 14 C 3.780641 4.658630 4.218165 5.305116 3.674778 15 H 4.664382 5.614286 4.878613 5.937689 4.045020 16 H 4.222209 4.926517 4.920902 6.004811 4.602046 17 S 4.379536 4.836082 5.009721 5.856988 5.009760 18 O 4.707427 5.138107 5.073205 5.743508 5.073272 19 O 5.293916 5.673650 6.098801 7.008586 6.098857 6 7 8 9 10 6 H 0.000000 7 C 2.134098 0.000000 8 H 2.493080 1.090237 0.000000 9 C 3.470713 1.473207 2.187600 0.000000 10 C 3.962758 2.526998 3.499329 1.488044 0.000000 11 C 5.305116 3.780641 4.658630 2.486298 1.343619 12 H 6.004811 4.222210 4.926517 2.773389 2.143206 13 H 5.937689 4.664382 5.614286 3.487066 2.137587 14 C 4.573319 2.441685 2.638032 1.343620 2.486298 15 H 4.766360 2.703051 2.439046 2.137587 3.487066 16 H 5.562355 3.453784 3.719202 2.143205 2.773388 17 S 5.857049 4.379613 4.836211 3.550464 3.550434 18 O 5.743615 4.707558 5.138326 4.270351 4.270297 19 O 7.008672 5.294034 5.673849 4.215422 4.215361 11 12 13 14 15 11 C 0.000000 12 H 1.081194 0.000000 13 H 1.080012 1.799422 0.000000 14 C 2.941020 2.700495 4.020976 0.000000 15 H 4.020976 3.722744 5.100890 1.080012 0.000000 16 H 2.700495 2.082166 3.722744 1.081194 1.799422 17 S 3.540371 3.483688 4.109856 3.540393 4.109912 18 O 4.521320 4.696736 4.982962 4.521382 4.983085 19 O 3.810993 3.367200 4.341013 3.811093 4.341186 16 17 18 19 16 H 0.000000 17 S 3.483658 0.000000 18 O 4.696734 1.404825 0.000000 19 O 3.367234 1.406167 2.632419 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421745 0.5795201 0.5564019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5376154109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130029424840E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.23D-09 Max=5.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063633 0.000005486 -0.000067785 2 1 -0.000005524 0.000000583 -0.000006273 3 6 0.000003280 -0.000003440 0.000006308 4 1 0.000006555 0.000000792 0.000004109 5 6 0.000003288 0.000003446 0.000006323 6 1 0.000006558 -0.000000793 0.000004114 7 6 -0.000063629 -0.000005481 -0.000067792 8 1 -0.000005525 -0.000000583 -0.000006275 9 6 -0.000123297 0.000003794 -0.000152196 10 6 -0.000123289 -0.000003790 -0.000152181 11 6 -0.000181505 0.000005033 -0.000220432 12 1 -0.000020421 -0.000000041 -0.000022086 13 1 -0.000015223 0.000000351 -0.000019220 14 6 -0.000181524 -0.000005040 -0.000220465 15 1 -0.000015234 -0.000000351 -0.000019233 16 1 -0.000020417 0.000000042 -0.000022078 17 16 0.000339951 0.000000235 0.000589124 18 8 0.000524455 -0.000000163 0.000297600 19 8 -0.000064866 -0.000000081 0.000068437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589124 RMS 0.000138652 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010355206 at pt 191 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 12.46033 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.948090 -1.416416 -0.172886 2 1 0 -1.937146 -2.506546 -0.183364 3 6 0 -2.868413 -0.729203 0.530217 4 1 0 -3.637002 -1.229073 1.118185 5 6 0 -2.868472 0.729106 0.530221 6 1 0 -3.637108 1.228909 1.118186 7 6 0 -1.948199 1.416399 -0.172868 8 1 0 -1.937343 2.506529 -0.183339 9 6 0 -0.906992 0.744044 -0.969222 10 6 0 -0.906948 -0.743972 -0.969248 11 6 0 -0.007068 -1.470383 -1.653227 12 1 0 0.778543 -1.040741 -2.259198 13 1 0 0.001194 -2.550301 -1.663379 14 6 0 -0.007130 1.470533 -1.653141 15 1 0 0.001068 2.550452 -1.663254 16 1 0 0.778528 1.040959 -2.259098 17 16 0 2.085069 0.000023 0.825081 18 8 0 1.881651 -0.000101 2.215158 19 8 0 3.153452 -0.000038 -0.089212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090234 0.000000 3 C 1.346703 2.129648 0.000000 4 H 2.134101 2.493087 1.089177 0.000000 5 C 2.438181 3.441804 1.458309 2.184217 0.000000 6 H 3.393728 4.305522 2.184217 2.457981 1.089177 7 C 2.832815 3.922974 2.438181 3.393728 1.346703 8 H 3.922974 5.013074 3.441804 4.305523 2.129648 9 C 2.526980 3.499303 2.875056 3.962754 2.468999 10 C 1.473212 2.187598 2.468999 3.470720 2.875056 11 C 2.441698 2.638054 3.674788 4.573334 4.218155 12 H 3.453745 3.719224 4.601975 5.562304 4.920766 13 H 2.703141 2.439163 4.045108 4.766467 4.878665 14 C 3.780604 4.658580 4.218155 5.305101 3.674788 15 H 4.664382 5.614265 4.878665 5.937741 4.045108 16 H 4.222017 4.926291 4.920766 6.004665 4.601975 17 S 4.389603 4.845417 5.015546 5.859923 5.015584 18 O 4.730287 5.159300 5.092517 5.759276 5.092586 19 O 5.295174 5.675001 6.097395 7.005613 6.097452 6 7 8 9 10 6 H 0.000000 7 C 2.134101 0.000000 8 H 2.493087 1.090234 0.000000 9 C 3.470720 1.473212 2.187598 0.000000 10 C 3.962754 2.526980 3.499303 1.488017 0.000000 11 C 5.305101 3.780604 4.658579 2.486246 1.343609 12 H 6.004665 4.222017 4.926292 2.773180 2.143110 13 H 5.937741 4.664382 5.614265 3.487029 2.137607 14 C 4.573334 2.441698 2.638054 1.343609 2.486246 15 H 4.766467 2.703141 2.439163 2.137606 3.487028 16 H 5.562303 3.453745 3.719224 2.143109 2.773179 17 S 5.859982 4.389678 4.845542 3.567284 3.567256 18 O 5.759386 4.730422 5.159525 4.297738 4.297682 19 O 7.005700 5.295294 5.675203 4.220815 4.220752 11 12 13 14 15 11 C 0.000000 12 H 1.081192 0.000000 13 H 1.079997 1.799456 0.000000 14 C 2.940917 2.700201 4.020856 0.000000 15 H 4.020856 3.722403 5.100753 1.079997 0.000000 16 H 2.700201 2.081701 3.722403 1.081192 1.799456 17 S 3.561059 3.507560 4.127847 3.561079 4.127900 18 O 4.548998 4.724366 5.008262 4.549065 5.008393 19 O 3.820595 3.381138 4.349549 3.820697 4.349728 16 17 18 19 16 H 0.000000 17 S 3.507529 0.000000 18 O 4.724368 1.404882 0.000000 19 O 3.381175 1.406191 2.632033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356617 0.5775526 0.5536142 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2828556707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 -0.000053 0.000000 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) = -0.130622401148E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.45D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.08D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060881 0.000005227 -0.000064838 2 1 -0.000005279 0.000000556 -0.000005984 3 6 0.000001357 -0.000003285 0.000003162 4 1 0.000005983 0.000000755 0.000003497 5 6 0.000001354 0.000003295 0.000003156 6 1 0.000005985 -0.000000753 0.000003496 7 6 -0.000060877 -0.000005227 -0.000064825 8 1 -0.000005276 -0.000000556 -0.000005981 9 6 -0.000116095 0.000003627 -0.000142543 10 6 -0.000116099 -0.000003624 -0.000142539 11 6 -0.000170082 0.000004740 -0.000205138 12 1 -0.000019136 -0.000000064 -0.000020473 13 1 -0.000014265 0.000000331 -0.000017886 14 6 -0.000170111 -0.000004744 -0.000205179 15 1 -0.000014259 -0.000000332 -0.000017882 16 1 -0.000019147 0.000000061 -0.000020488 17 16 0.000323289 0.000000246 0.000560746 18 8 0.000505013 -0.000000169 0.000276141 19 8 -0.000071475 -0.000000086 0.000063556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560746 RMS 0.000131647 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011288680 at pt 191 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 12.70467 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.950787 -1.416407 -0.175928 2 1 0 -1.940031 -2.506533 -0.186656 3 6 0 -2.868604 -0.729203 0.530452 4 1 0 -3.635195 -1.229066 1.121019 5 6 0 -2.868663 0.729105 0.530457 6 1 0 -3.635300 1.228903 1.121021 7 6 0 -1.950895 1.416389 -0.175909 8 1 0 -1.940227 2.506517 -0.186629 9 6 0 -0.912298 0.744031 -0.975668 10 6 0 -0.912254 -0.743959 -0.975695 11 6 0 -0.014638 -1.470334 -1.662660 12 1 0 0.769253 -1.040517 -2.270729 13 1 0 -0.006420 -2.550235 -1.673028 14 6 0 -0.014701 1.470484 -1.662577 15 1 0 -0.006547 2.550386 -1.672905 16 1 0 0.769236 1.040735 -2.270634 17 16 0 2.090332 0.000028 0.834366 18 8 0 1.898743 -0.000108 2.226180 19 8 0 3.151762 -0.000041 -0.088027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090232 0.000000 3 C 1.346704 2.129647 0.000000 4 H 2.134104 2.493094 1.089171 0.000000 5 C 2.438176 3.441797 1.458308 2.184209 0.000000 6 H 3.393718 4.305512 2.184209 2.457969 1.089171 7 C 2.832796 3.922952 2.438176 3.393718 1.346704 8 H 3.922952 5.013050 3.441797 4.305512 2.129647 9 C 2.526962 3.499278 2.875057 3.962749 2.469009 10 C 1.473216 2.187596 2.469009 3.470727 2.875056 11 C 2.441711 2.638074 3.674798 4.573348 4.218146 12 H 3.453708 3.719245 4.601906 5.562254 4.920635 13 H 2.703227 2.439275 4.045193 4.766570 4.878715 14 C 3.780567 4.658530 4.218146 5.305087 3.674798 15 H 4.664382 5.614244 4.878715 5.937791 4.045192 16 H 4.221832 4.926074 4.920634 6.004525 4.601906 17 S 4.399729 4.854808 5.021472 5.862977 5.021508 18 O 4.753410 5.180747 5.112209 5.775482 5.112279 19 O 5.296208 5.676142 6.095818 7.002505 6.095875 6 7 8 9 10 6 H 0.000000 7 C 2.134104 0.000000 8 H 2.493094 1.090232 0.000000 9 C 3.470727 1.473216 2.187596 0.000000 10 C 3.962749 2.526962 3.499278 1.487989 0.000000 11 C 5.305087 3.780567 4.658530 2.486194 1.343598 12 H 6.004525 4.221832 4.926074 2.772978 2.143018 13 H 5.937791 4.664382 5.614244 3.486992 2.137626 14 C 4.573348 2.441711 2.638075 1.343598 2.486194 15 H 4.766570 2.703227 2.439275 2.137625 3.486992 16 H 5.562254 3.453708 3.719245 2.143018 2.772978 17 S 5.863033 4.399801 4.854928 3.584069 3.584042 18 O 5.775593 4.753547 5.180976 4.325220 4.325161 19 O 7.002593 5.296329 5.676346 4.225888 4.225824 11 12 13 14 15 11 C 0.000000 12 H 1.081192 0.000000 13 H 1.079983 1.799490 0.000000 14 C 2.940817 2.699918 4.020741 0.000000 15 H 4.020741 3.722075 5.100621 1.079982 0.000000 16 H 2.699918 2.081252 3.722075 1.081191 1.799490 17 S 3.581620 3.531232 4.145749 3.581637 4.145797 18 O 4.576644 4.751883 5.033549 4.576717 5.033688 19 O 3.829793 3.394573 4.357732 3.829900 4.357915 16 17 18 19 16 H 0.000000 17 S 3.531202 0.000000 18 O 4.751892 1.404939 0.000000 19 O 3.394615 1.406216 2.631656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293565 0.5755647 0.5508458 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0313043164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 -0.000051 0.000000 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) = -0.131183003669E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.44D-08 Max=2.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.89D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058142 0.000004951 -0.000061863 2 1 -0.000005036 0.000000528 -0.000005696 3 6 -0.000000631 -0.000003100 0.000000128 4 1 0.000005398 0.000000711 0.000002903 5 6 -0.000000622 0.000003104 0.000000142 6 1 0.000005401 -0.000000712 0.000002907 7 6 -0.000058134 -0.000004943 -0.000061863 8 1 -0.000005036 -0.000000528 -0.000005695 9 6 -0.000108941 0.000003454 -0.000133000 10 6 -0.000108940 -0.000003446 -0.000132988 11 6 -0.000158699 0.000004432 -0.000190058 12 1 -0.000017854 -0.000000079 -0.000018911 13 1 -0.000013297 0.000000310 -0.000016554 14 6 -0.000158730 -0.000004442 -0.000190105 15 1 -0.000013305 -0.000000311 -0.000016567 16 1 -0.000017856 0.000000079 -0.000018909 17 16 0.000306964 0.000000267 0.000532533 18 8 0.000485469 -0.000000176 0.000254606 19 8 -0.000078009 -0.000000099 0.000058990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532533 RMS 0.000124720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012384334 at pt 191 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 12.94900 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.953517 -1.416397 -0.179003 2 1 0 -1.942948 -2.506521 -0.189974 3 6 0 -2.868895 -0.729202 0.530547 4 1 0 -3.633541 -1.229059 1.123624 5 6 0 -2.868954 0.729105 0.530553 6 1 0 -3.633646 1.228896 1.123626 7 6 0 -1.953625 1.416380 -0.178984 8 1 0 -1.943144 2.506505 -0.189947 9 6 0 -0.917568 0.744017 -0.982034 10 6 0 -0.917523 -0.743945 -0.982060 11 6 0 -0.022110 -1.470286 -1.671911 12 1 0 0.760108 -1.040302 -2.282012 13 1 0 -0.013931 -2.550172 -1.682481 14 6 0 -0.022175 1.470436 -1.671830 15 1 0 -0.014061 2.550322 -1.682363 16 1 0 0.760089 1.040519 -2.281920 17 16 0 2.095584 0.000033 0.843675 18 8 0 1.916133 -0.000115 2.237163 19 8 0 3.149785 -0.000045 -0.087010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090230 0.000000 3 C 1.346705 2.129646 0.000000 4 H 2.134107 2.493101 1.089165 0.000000 5 C 2.438170 3.441790 1.458307 2.184201 0.000000 6 H 3.393708 4.305502 2.184201 2.457956 1.089165 7 C 2.832777 3.922931 2.438170 3.393708 1.346705 8 H 3.922931 5.013026 3.441791 4.305502 2.129646 9 C 2.526943 3.499252 2.875057 3.962744 2.469018 10 C 1.473220 2.187594 2.469017 3.470733 2.875057 11 C 2.441723 2.638093 3.674807 4.573361 4.218137 12 H 3.453673 3.719265 4.601840 5.562206 4.920509 13 H 2.703310 2.439383 4.045274 4.766669 4.878763 14 C 3.780532 4.658482 4.218138 5.305073 3.674807 15 H 4.664381 5.614223 4.878763 5.937838 4.045274 16 H 4.221653 4.925864 4.920509 6.004390 4.601840 17 S 4.409917 4.864256 5.027513 5.866167 5.027547 18 O 4.776810 5.202459 5.132310 5.792164 5.132382 19 O 5.297000 5.677055 6.094059 6.999258 6.094116 6 7 8 9 10 6 H 0.000000 7 C 2.134107 0.000000 8 H 2.493101 1.090230 0.000000 9 C 3.470733 1.473220 2.187594 0.000000 10 C 3.962743 2.526943 3.499252 1.487962 0.000000 11 C 5.305073 3.780532 4.658482 2.486144 1.343589 12 H 6.004390 4.221654 4.925865 2.772784 2.142930 13 H 5.937838 4.664381 5.614223 3.486957 2.137644 14 C 4.573362 2.441723 2.638094 1.343589 2.486144 15 H 4.766669 2.703310 2.439383 2.137644 3.486956 16 H 5.562206 3.453673 3.719265 2.142930 2.772784 17 S 5.866221 4.409985 4.864370 3.600807 3.600781 18 O 5.792278 4.776951 5.202694 4.352796 4.352734 19 O 6.999347 5.297123 5.677262 4.230609 4.230543 11 12 13 14 15 11 C 0.000000 12 H 1.081192 0.000000 13 H 1.079968 1.799522 0.000000 14 C 2.940722 2.699646 4.020630 0.000000 15 H 4.020630 3.721760 5.100494 1.079968 0.000000 16 H 2.699646 2.080820 3.721759 1.081192 1.799523 17 S 3.602033 3.554675 4.163540 3.602049 4.163585 18 O 4.604243 4.779261 5.058809 4.604323 5.058959 19 O 3.838547 3.407452 4.365521 3.838658 4.365712 16 17 18 19 16 H 0.000000 17 S 3.554645 0.000000 18 O 4.779275 1.404996 0.000000 19 O 3.407499 1.406241 2.631288 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232661 0.5735564 0.5480977 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7831217193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000373 0.000000 -0.000464 Rot= 1.000000 0.000000 -0.000049 0.000000 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) = -0.131711637859E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.20D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055470 0.000004651 -0.000058922 2 1 -0.000004794 0.000000498 -0.000005401 3 6 -0.000002638 -0.000002926 -0.000002744 4 1 0.000004804 0.000000667 0.000002341 5 6 -0.000002636 0.000002936 -0.000002740 6 1 0.000004806 -0.000000665 0.000002341 7 6 -0.000055463 -0.000004652 -0.000058920 8 1 -0.000004792 -0.000000497 -0.000005402 9 6 -0.000101831 0.000003255 -0.000123567 10 6 -0.000101820 -0.000003252 -0.000123546 11 6 -0.000147414 0.000004119 -0.000175272 12 1 -0.000016566 -0.000000098 -0.000017367 13 1 -0.000012344 0.000000288 -0.000015257 14 6 -0.000147444 -0.000004126 -0.000175309 15 1 -0.000012346 -0.000000289 -0.000015259 16 1 -0.000016571 0.000000098 -0.000017373 17 16 0.000291044 0.000000281 0.000504522 18 8 0.000465891 -0.000000185 0.000233059 19 8 -0.000084417 -0.000000103 0.000054817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504522 RMS 0.000117896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013669782 at pt 191 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 13.19334 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.956286 -1.416388 -0.182112 2 1 0 -1.945900 -2.506509 -0.193320 3 6 0 -2.869298 -0.729201 0.530490 4 1 0 -3.632062 -1.229053 1.125979 5 6 0 -2.869357 0.729104 0.530496 6 1 0 -3.632167 1.228890 1.125982 7 6 0 -1.956394 1.416371 -0.182093 8 1 0 -1.946096 2.506493 -0.193293 9 6 0 -0.922796 0.744004 -0.988309 10 6 0 -0.922751 -0.743932 -0.988334 11 6 0 -0.029471 -1.470241 -1.680961 12 1 0 0.751129 -1.040095 -2.293020 13 1 0 -0.021328 -2.550111 -1.691724 14 6 0 -0.029537 1.470390 -1.680883 15 1 0 -0.021459 2.550261 -1.691608 16 1 0 0.751108 1.040311 -2.292930 17 16 0 2.100826 0.000039 0.853006 18 8 0 1.933841 -0.000122 2.248100 19 8 0 3.147499 -0.000049 -0.086174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090228 0.000000 3 C 1.346707 2.129646 0.000000 4 H 2.134109 2.493108 1.089159 0.000000 5 C 2.438164 3.441784 1.458305 2.184193 0.000000 6 H 3.393697 4.305492 2.184193 2.457943 1.089159 7 C 2.832758 3.922910 2.438164 3.393697 1.346707 8 H 3.922909 5.013001 3.441784 4.305492 2.129646 9 C 2.526925 3.499226 2.875057 3.962738 2.469026 10 C 1.473223 2.187592 2.469026 3.470739 2.875057 11 C 2.441734 2.638111 3.674816 4.573374 4.218129 12 H 3.453639 3.719284 4.601777 5.562160 4.920388 13 H 2.703390 2.439486 4.045353 4.766764 4.878809 14 C 3.780498 4.658435 4.218129 5.305059 3.674816 15 H 4.664380 5.614202 4.878809 5.937884 4.045353 16 H 4.221482 4.925662 4.920388 6.004260 4.601777 17 S 4.420168 4.873764 5.033680 5.869513 5.033713 18 O 4.800502 5.224452 5.152852 5.809363 5.152925 19 O 5.297531 5.677723 6.092108 6.995871 6.092167 6 7 8 9 10 6 H 0.000000 7 C 2.134109 0.000000 8 H 2.493108 1.090228 0.000000 9 C 3.470739 1.473223 2.187592 0.000000 10 C 3.962738 2.526925 3.499226 1.487936 0.000000 11 C 5.305059 3.780498 4.658435 2.486096 1.343579 12 H 6.004260 4.221482 4.925663 2.772598 2.142846 13 H 5.937884 4.664380 5.614202 3.486922 2.137663 14 C 4.573374 2.441734 2.638111 1.343579 2.486096 15 H 4.766764 2.703390 2.439486 2.137662 3.486922 16 H 5.562160 3.453639 3.719284 2.142846 2.772598 17 S 5.869565 4.420232 4.873871 3.617487 3.617464 18 O 5.809480 4.800647 5.224693 4.380461 4.380397 19 O 6.995961 5.297657 5.677934 4.234945 4.234878 11 12 13 14 15 11 C 0.000000 12 H 1.081193 0.000000 13 H 1.079955 1.799554 0.000000 14 C 2.940631 2.699386 4.020524 0.000000 15 H 4.020524 3.721457 5.100372 1.079954 0.000000 16 H 2.699385 2.080406 3.721456 1.081192 1.799555 17 S 3.622275 3.577854 4.181202 3.622288 4.181242 18 O 4.631777 4.806466 5.084027 4.631864 5.084186 19 O 3.846810 3.419715 4.372879 3.846926 4.373076 16 17 18 19 16 H 0.000000 17 S 3.577823 0.000000 18 O 4.806486 1.405052 0.000000 19 O 3.419767 1.406266 2.630932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4173987 0.5715274 0.5453710 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5384851790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000372 0.000000 -0.000459 Rot= 1.000000 0.000000 -0.000047 0.000000 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) = -0.132208831300E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052823 0.000004334 -0.000055970 2 1 -0.000004559 0.000000464 -0.000005116 3 6 -0.000004700 -0.000002730 -0.000005486 4 1 0.000004201 0.000000618 0.000001807 5 6 -0.000004697 0.000002735 -0.000005483 6 1 0.000004202 -0.000000620 0.000001809 7 6 -0.000052822 -0.000004329 -0.000055970 8 1 -0.000004559 -0.000000463 -0.000005115 9 6 -0.000094822 0.000003048 -0.000114301 10 6 -0.000094816 -0.000003041 -0.000114284 11 6 -0.000136245 0.000003794 -0.000160775 12 1 -0.000015279 -0.000000108 -0.000015870 13 1 -0.000011408 0.000000266 -0.000013992 14 6 -0.000136275 -0.000003801 -0.000160816 15 1 -0.000011412 -0.000000267 -0.000013999 16 1 -0.000015283 0.000000107 -0.000015873 17 16 0.000275640 0.000000296 0.000476822 18 8 0.000446336 -0.000000193 0.000211523 19 8 -0.000090678 -0.000000111 0.000051090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476822 RMS 0.000111205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015183762 at pt 191 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 13.43767 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.959098 -1.416378 -0.185256 2 1 0 -1.948892 -2.506497 -0.196695 3 6 0 -2.869830 -0.729200 0.530269 4 1 0 -3.630783 -1.229046 1.128063 5 6 0 -2.869888 0.729104 0.530274 6 1 0 -3.630887 1.228884 1.128066 7 6 0 -1.959206 1.416361 -0.185237 8 1 0 -1.949087 2.506480 -0.196667 9 6 0 -0.927975 0.743991 -0.994483 10 6 0 -0.927930 -0.743918 -0.994507 11 6 0 -0.036704 -1.470197 -1.689790 12 1 0 0.742342 -1.039896 -2.303719 13 1 0 -0.028595 -2.550053 -1.700733 14 6 0 -0.036772 1.470347 -1.689714 15 1 0 -0.028728 2.550203 -1.700622 16 1 0 0.742319 1.040112 -2.303633 17 16 0 2.106056 0.000046 0.862356 18 8 0 1.951886 -0.000131 2.258980 19 8 0 3.144879 -0.000054 -0.085536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090226 0.000000 3 C 1.346708 2.129645 0.000000 4 H 2.134111 2.493115 1.089153 0.000000 5 C 2.438158 3.441777 1.458303 2.184184 0.000000 6 H 3.393686 4.305481 2.184184 2.457930 1.089153 7 C 2.832739 3.922888 2.438158 3.393686 1.346708 8 H 3.922888 5.012977 3.441777 4.305481 2.129645 9 C 2.526907 3.499200 2.875058 3.962732 2.469035 10 C 1.473227 2.187590 2.469035 3.470745 2.875057 11 C 2.441745 2.638126 3.674825 4.573385 4.218121 12 H 3.453607 3.719302 4.601717 5.562116 4.920273 13 H 2.703467 2.439584 4.045428 4.766855 4.878853 14 C 3.780465 4.658389 4.218121 5.305045 3.674825 15 H 4.664378 5.614181 4.878853 5.937927 4.045428 16 H 4.221317 4.925468 4.920273 6.004135 4.601717 17 S 4.430488 4.883333 5.039992 5.873039 5.040022 18 O 4.824504 5.246739 5.173869 5.827126 5.173946 19 O 5.297783 5.678126 6.089959 6.992342 6.090018 6 7 8 9 10 6 H 0.000000 7 C 2.134112 0.000000 8 H 2.493115 1.090226 0.000000 9 C 3.470745 1.473227 2.187590 0.000000 10 C 3.962732 2.526906 3.499200 1.487909 0.000000 11 C 5.305045 3.780464 4.658389 2.486050 1.343571 12 H 6.004136 4.221318 4.925469 2.772420 2.142766 13 H 5.937927 4.664378 5.614181 3.486889 2.137681 14 C 4.573385 2.441745 2.638126 1.343571 2.486050 15 H 4.766855 2.703466 2.439584 2.137681 3.486889 16 H 5.562115 3.453607 3.719302 2.142766 2.772419 17 S 5.873088 4.430548 4.883434 3.634095 3.634074 18 O 5.827246 4.824654 5.246989 4.408212 4.408144 19 O 6.992434 5.297911 5.678341 4.238859 4.238789 11 12 13 14 15 11 C 0.000000 12 H 1.081194 0.000000 13 H 1.079941 1.799586 0.000000 14 C 2.940544 2.699137 4.020423 0.000000 15 H 4.020422 3.721167 5.100255 1.079941 0.000000 16 H 2.699136 2.080008 3.721166 1.081194 1.799586 17 S 3.642318 3.600726 4.198709 3.642328 4.198745 18 O 4.659224 4.833460 5.109181 4.659318 5.109352 19 O 3.854533 3.431296 4.379759 3.854655 4.379965 16 17 18 19 16 H 0.000000 17 S 3.600695 0.000000 18 O 4.833487 1.405108 0.000000 19 O 3.431355 1.406291 2.630588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117641 0.5694774 0.5426667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2975997834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000370 0.000000 -0.000453 Rot= 1.000000 0.000000 -0.000044 0.000000 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) = -0.132675233955E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.68D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050238 0.000003991 -0.000053077 2 1 -0.000004328 0.000000429 -0.000004830 3 6 -0.000006798 -0.000002507 -0.000008061 4 1 0.000003591 0.000000568 0.000001310 5 6 -0.000006795 0.000002514 -0.000008056 6 1 0.000003591 -0.000000567 0.000001308 7 6 -0.000050236 -0.000003989 -0.000053079 8 1 -0.000004327 -0.000000429 -0.000004830 9 6 -0.000087958 0.000002815 -0.000105216 10 6 -0.000087959 -0.000002814 -0.000105209 11 6 -0.000125233 0.000003457 -0.000146635 12 1 -0.000013998 -0.000000113 -0.000014415 13 1 -0.000010486 0.000000243 -0.000012759 14 6 -0.000125275 -0.000003462 -0.000146685 15 1 -0.000010491 -0.000000243 -0.000012765 16 1 -0.000014002 0.000000112 -0.000014421 17 16 0.000260830 0.000000326 0.000449520 18 8 0.000426872 -0.000000209 0.000190018 19 8 -0.000096758 -0.000000125 0.000047882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449520 RMS 0.000104676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.016975164 at pt 191 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 13.68200 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.961958 -1.416369 -0.188437 2 1 0 -1.951927 -2.506484 -0.200100 3 6 0 -2.870507 -0.729199 0.529868 4 1 0 -3.629731 -1.229039 1.129851 5 6 0 -2.870566 0.729103 0.529874 6 1 0 -3.629835 1.228877 1.129855 7 6 0 -1.962066 1.416352 -0.188418 8 1 0 -1.952123 2.506468 -0.200072 9 6 0 -0.933098 0.743978 -1.000542 10 6 0 -0.933052 -0.743905 -1.000565 11 6 0 -0.043791 -1.470157 -1.698371 12 1 0 0.733775 -1.039706 -2.314075 13 1 0 -0.035712 -2.549997 -1.709486 14 6 0 -0.043861 1.470306 -1.698298 15 1 0 -0.035849 2.550147 -1.709379 16 1 0 0.733749 1.039922 -2.313993 17 16 0 2.111274 0.000054 0.871721 18 8 0 1.970290 -0.000141 2.269793 19 8 0 3.141901 -0.000060 -0.085113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090224 0.000000 3 C 1.346709 2.129645 0.000000 4 H 2.134114 2.493122 1.089147 0.000000 5 C 2.438152 3.441770 1.458301 2.184176 0.000000 6 H 3.393675 4.305470 2.184175 2.457916 1.089147 7 C 2.832720 3.922866 2.438152 3.393675 1.346709 8 H 3.922866 5.012952 3.441770 4.305471 2.129645 9 C 2.526888 3.499175 2.875058 3.962726 2.469043 10 C 1.473230 2.187587 2.469043 3.470750 2.875058 11 C 2.441754 2.638139 3.674833 4.573395 4.218113 12 H 3.453576 3.719318 4.601660 5.562073 4.920163 13 H 2.703540 2.439677 4.045501 4.766942 4.878896 14 C 3.780433 4.658345 4.218113 5.305031 3.674833 15 H 4.664377 5.614161 4.878896 5.937968 4.045501 16 H 4.221160 4.925282 4.920162 6.004015 4.601660 17 S 4.440880 4.892968 5.046466 5.876771 5.046494 18 O 4.848832 5.269337 5.195400 5.845502 5.195479 19 O 5.297735 5.678246 6.087602 6.988672 6.087664 6 7 8 9 10 6 H 0.000000 7 C 2.134114 0.000000 8 H 2.493122 1.090224 0.000000 9 C 3.470750 1.473231 2.187587 0.000000 10 C 3.962726 2.526888 3.499174 1.487883 0.000000 11 C 5.305031 3.780433 4.658345 2.486005 1.343562 12 H 6.004016 4.221160 4.925282 2.772248 2.142689 13 H 5.937968 4.664377 5.614161 3.486857 2.137699 14 C 4.573396 2.441754 2.638140 1.343562 2.486005 15 H 4.766942 2.703540 2.439677 2.137698 3.486857 16 H 5.562073 3.453576 3.719318 2.142689 2.772247 17 S 5.876816 4.440935 4.893061 3.650615 3.650596 18 O 5.845626 4.848987 5.269596 4.436041 4.435969 19 O 6.988765 5.297866 5.678466 4.242313 4.242241 11 12 13 14 15 11 C 0.000000 12 H 1.081197 0.000000 13 H 1.079928 1.799616 0.000000 14 C 2.940462 2.698899 4.020327 0.000000 15 H 4.020327 3.720890 5.100144 1.079928 0.000000 16 H 2.698898 2.079627 3.720889 1.081197 1.799616 17 S 3.662130 3.623244 4.216034 3.662137 4.216064 18 O 4.686554 4.860196 5.134245 4.686658 5.134430 19 O 3.861660 3.442122 4.386114 3.861790 4.386331 16 17 18 19 16 H 0.000000 17 S 3.623213 0.000000 18 O 4.860232 1.405162 0.000000 19 O 3.442189 1.406315 2.630257 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063740 0.5674060 0.5399863 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0606990402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133111615955E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.54D-08 Max=2.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.74D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047726 0.000003631 -0.000050203 2 1 -0.000004111 0.000000390 -0.000004559 3 6 -0.000008926 -0.000002281 -0.000010485 4 1 0.000002972 0.000000514 0.000000838 5 6 -0.000008921 0.000002286 -0.000010484 6 1 0.000002974 -0.000000513 0.000000839 7 6 -0.000047725 -0.000003627 -0.000050206 8 1 -0.000004111 -0.000000391 -0.000004558 9 6 -0.000081246 0.000002574 -0.000096357 10 6 -0.000081242 -0.000002563 -0.000096339 11 6 -0.000114441 0.000003108 -0.000132899 12 1 -0.000012727 -0.000000113 -0.000013010 13 1 -0.000009584 0.000000218 -0.000011561 14 6 -0.000114492 -0.000003117 -0.000132961 15 1 -0.000009588 -0.000000219 -0.000011569 16 1 -0.000012735 0.000000110 -0.000013015 17 16 0.000246692 0.000000336 0.000422698 18 8 0.000407564 -0.000000215 0.000168584 19 8 -0.000102626 -0.000000129 0.000045247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422698 RMS 0.000098338 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019099068 at pt 287 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 13.92633 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.964874 -1.416359 -0.191656 2 1 0 -1.955014 -2.506472 -0.203535 3 6 0 -2.871352 -0.729197 0.529272 4 1 0 -3.628938 -1.229032 1.131313 5 6 0 -2.871410 0.729102 0.529278 6 1 0 -3.629041 1.228871 1.131318 7 6 0 -1.964982 1.416342 -0.191638 8 1 0 -1.955209 2.506456 -0.203507 9 6 0 -0.938156 0.743965 -1.006472 10 6 0 -0.938110 -0.743892 -1.006494 11 6 0 -0.050710 -1.470118 -1.706677 12 1 0 0.725461 -1.039524 -2.324044 13 1 0 -0.042660 -2.549945 -1.717954 14 6 0 -0.050783 1.470267 -1.706609 15 1 0 -0.042802 2.550094 -1.717854 16 1 0 0.725431 1.039739 -2.323968 17 16 0 2.116480 0.000062 0.881096 18 8 0 1.989076 -0.000152 2.280524 19 8 0 3.138539 -0.000066 -0.084921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090222 0.000000 3 C 1.346711 2.129644 0.000000 4 H 2.134115 2.493129 1.089140 0.000000 5 C 2.438146 3.441763 1.458299 2.184166 0.000000 6 H 3.393663 4.305459 2.184166 2.457903 1.089140 7 C 2.832701 3.922845 2.438146 3.393664 1.346711 8 H 3.922845 5.012927 3.441763 4.305460 2.129644 9 C 2.526870 3.499149 2.875058 3.962720 2.469052 10 C 1.473234 2.187584 2.469052 3.470755 2.875058 11 C 2.441762 2.638151 3.674840 4.573404 4.218105 12 H 3.453547 3.719333 4.601606 5.562032 4.920057 13 H 2.703610 2.439765 4.045571 4.767025 4.878937 14 C 3.780402 4.658302 4.218105 5.305018 3.674840 15 H 4.664375 5.614141 4.878937 5.938007 4.045571 16 H 4.221009 4.925102 4.920056 6.003900 4.601605 17 S 4.451348 4.902673 5.053124 5.880740 5.053149 18 O 4.873503 5.292261 5.217484 5.864546 5.217566 19 O 5.297367 5.678065 6.085034 6.984864 6.085097 6 7 8 9 10 6 H 0.000000 7 C 2.134115 0.000000 8 H 2.493129 1.090222 0.000000 9 C 3.470755 1.473234 2.187584 0.000000 10 C 3.962719 2.526870 3.499149 1.487857 0.000000 11 C 5.305017 3.780402 4.658302 2.485963 1.343555 12 H 6.003901 4.221009 4.925103 2.772084 2.142616 13 H 5.938007 4.664375 5.614141 3.486827 2.137716 14 C 4.573405 2.441763 2.638151 1.343555 2.485963 15 H 4.767025 2.703610 2.439765 2.137716 3.486826 16 H 5.562031 3.453547 3.719334 2.142615 2.772083 17 S 5.880781 4.451397 4.902757 3.667029 3.667013 18 O 5.864674 4.873665 5.292530 4.463937 4.463860 19 O 6.984959 5.297502 5.678290 4.245266 4.245190 11 12 13 14 15 11 C 0.000000 12 H 1.081201 0.000000 13 H 1.079915 1.799646 0.000000 14 C 2.940386 2.698672 4.020237 0.000000 15 H 4.020236 3.720625 5.100039 1.079915 0.000000 16 H 2.698672 2.079263 3.720625 1.081201 1.799647 17 S 3.681673 3.645352 4.233141 3.681678 4.233167 18 O 4.713735 4.886620 5.159188 4.713851 5.159390 19 O 3.868133 3.452114 4.391891 3.868273 4.392120 16 17 18 19 16 H 0.000000 17 S 3.645323 0.000000 18 O 4.886667 1.405215 0.000000 19 O 3.452191 1.406340 2.629941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012420 0.5653127 0.5373311 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8280511729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000367 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000039 0.000000 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) = -0.133518863631E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045315 0.000003248 -0.000047423 2 1 -0.000003896 0.000000352 -0.000004282 3 6 -0.000011072 -0.000002039 -0.000012736 4 1 0.000002353 0.000000456 0.000000409 5 6 -0.000011069 0.000002046 -0.000012735 6 1 0.000002355 -0.000000455 0.000000409 7 6 -0.000045312 -0.000003245 -0.000047428 8 1 -0.000003896 -0.000000352 -0.000004282 9 6 -0.000074724 0.000002310 -0.000087735 10 6 -0.000074716 -0.000002302 -0.000087712 11 6 -0.000103905 0.000002750 -0.000119610 12 1 -0.000011475 -0.000000109 -0.000011659 13 1 -0.000008701 0.000000193 -0.000010398 14 6 -0.000103961 -0.000002760 -0.000119675 15 1 -0.000008707 -0.000000194 -0.000010406 16 1 -0.000011482 0.000000109 -0.000011664 17 16 0.000233311 0.000000355 0.000396433 18 8 0.000388468 -0.000000226 0.000147233 19 8 -0.000108255 -0.000000136 0.000043259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396433 RMS 0.000092221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021625201 at pt 287 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 14.17066 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.967853 -1.416349 -0.194915 2 1 0 -1.958158 -2.506459 -0.207003 3 6 0 -2.872384 -0.729196 0.528463 4 1 0 -3.628438 -1.229025 1.132421 5 6 0 -2.872442 0.729101 0.528470 6 1 0 -3.628540 1.228864 1.132427 7 6 0 -1.967961 1.416333 -0.194897 8 1 0 -1.958353 2.506443 -0.206975 9 6 0 -0.943141 0.743952 -1.012256 10 6 0 -0.943094 -0.743879 -1.012277 11 6 0 -0.057440 -1.470083 -1.714676 12 1 0 0.717435 -1.039350 -2.333581 13 1 0 -0.049416 -2.549895 -1.726106 14 6 0 -0.057517 1.470232 -1.714614 15 1 0 -0.049562 2.550045 -1.726013 16 1 0 0.717400 1.039565 -2.333511 17 16 0 2.121673 0.000072 0.890471 18 8 0 2.008265 -0.000165 2.291155 19 8 0 3.134765 -0.000074 -0.084978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090220 0.000000 3 C 1.346712 2.129644 0.000000 4 H 2.134117 2.493136 1.089133 0.000000 5 C 2.438139 3.441756 1.458296 2.184157 0.000000 6 H 3.393652 4.305448 2.184157 2.457889 1.089133 7 C 2.832682 3.922823 2.438139 3.393652 1.346712 8 H 3.922823 5.012902 3.441756 4.305448 2.129644 9 C 2.526852 3.499123 2.875058 3.962713 2.469060 10 C 1.473237 2.187581 2.469060 3.470759 2.875058 11 C 2.441770 2.638160 3.674847 4.573412 4.218098 12 H 3.453519 3.719347 4.601554 5.561992 4.919956 13 H 2.703678 2.439848 4.045637 4.767103 4.878976 14 C 3.780373 4.658261 4.218098 5.305004 3.674847 15 H 4.664374 5.614122 4.878976 5.938044 4.045637 16 H 4.220864 4.924930 4.919956 6.003790 4.601553 17 S 4.461898 4.912451 5.059989 5.884980 5.060011 18 O 4.898534 5.315526 5.240163 5.884316 5.240247 19 O 5.296662 5.677563 6.082251 6.980924 6.082315 6 7 8 9 10 6 H 0.000000 7 C 2.134117 0.000000 8 H 2.493136 1.090220 0.000000 9 C 3.470759 1.473237 2.187581 0.000000 10 C 3.962713 2.526852 3.499123 1.487831 0.000000 11 C 5.305004 3.780373 4.658261 2.485922 1.343547 12 H 6.003791 4.220865 4.924931 2.771927 2.142546 13 H 5.938044 4.664374 5.614122 3.486797 2.137734 14 C 4.573412 2.441770 2.638160 1.343547 2.485922 15 H 4.767104 2.703678 2.439849 2.137734 3.486797 16 H 5.561992 3.453518 3.719347 2.142545 2.771926 17 S 5.885016 4.461942 4.912524 3.683315 3.683301 18 O 5.884448 4.898703 5.315806 4.491885 4.491802 19 O 6.981021 5.296801 5.677796 4.247674 4.247595 11 12 13 14 15 11 C 0.000000 12 H 1.081205 0.000000 13 H 1.079903 1.799676 0.000000 14 C 2.940315 2.698457 4.020152 0.000000 15 H 4.020151 3.720373 5.099940 1.079902 0.000000 16 H 2.698456 2.078915 3.720373 1.081205 1.799676 17 S 3.700903 3.666987 4.249992 3.700906 4.250013 18 O 4.740726 4.912670 5.183971 4.740854 5.184193 19 O 3.873889 3.461184 4.397033 3.874039 4.397276 16 17 18 19 16 H 0.000000 17 S 3.666959 0.000000 18 O 4.912729 1.405267 0.000000 19 O 3.461272 1.406363 2.629641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963839 0.5631972 0.5347029 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.5999622957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 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\cheloatt6_frzoptPM6_opt+freqPM6_IRCPM6.chk" B after Tr= -0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 -0.000035 0.000000 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) = -0.133897973516E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042996 0.000002847 -0.000044696 2 1 -0.000003692 0.000000311 -0.000004015 3 6 -0.000013237 -0.000001782 -0.000014826 4 1 0.000001733 0.000000396 0.000000012 5 6 -0.000013233 0.000001790 -0.000014825 6 1 0.000001735 -0.000000395 0.000000012 7 6 -0.000042996 -0.000002843 -0.000044702 8 1 -0.000003692 -0.000000311 -0.000004016 9 6 -0.000068418 0.000002025 -0.000079390 10 6 -0.000068410 -0.000002018 -0.000079365 11 6 -0.000093657 0.000002385 -0.000106791 12 1 -0.000010244 -0.000000101 -0.000010361 13 1 -0.000007847 0.000000168 -0.000009280 14 6 -0.000093719 -0.000002395 -0.000106862 15 1 -0.000007854 -0.000000169 -0.000009289 16 1 -0.000010252 0.000000100 -0.000010368 17 16 0.000220760 0.000000376 0.000370802 18 8 0.000369638 -0.000000239 0.000126000 19 8 -0.000113620 -0.000000145 0.000041960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370802 RMS 0.000086355 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024627691 at pt 287 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 14.41499 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00023 0.24428 3 -0.00082 0.48854 4 -0.00162 0.73283 5 -0.00254 0.97714 6 -0.00351 1.22144 7 -0.00448 1.46575 8 -0.00543 1.71006 9 -0.00633 1.95436 10 -0.00718 2.19865 11 -0.00797 2.44294 12 -0.00869 2.68722 13 -0.00935 2.93150 14 -0.00995 3.17577 15 -0.01049 3.42005 16 -0.01098 3.66433 17 -0.01143 3.90861 18 -0.01184 4.15290 19 -0.01221 4.39721 20 -0.01255 4.64151 21 -0.01286 4.88583 22 -0.01315 5.13016 23 -0.01341 5.37449 24 -0.01366 5.61883 25 -0.01388 5.86317 26 -0.01409 6.10751 27 -0.01429 6.35185 28 -0.01447 6.59618 29 -0.01464 6.84052 30 -0.01480 7.08486 31 -0.01495 7.32920 32 -0.01510 7.57354 33 -0.01523 7.81787 34 -0.01536 8.06221 35 -0.01549 8.30655 36 -0.01560 8.55089 37 -0.01572 8.79523 38 -0.01583 9.03957 39 -0.01593 9.28391 40 -0.01604 9.52825 41 -0.01614 9.77259 42 -0.01623 10.01693 43 -0.01632 10.26127 44 -0.01641 10.50562 45 -0.01650 10.74996 46 -0.01658 10.99430 47 -0.01666 11.23864 48 -0.01673 11.48298 49 -0.01681 11.72732 50 -0.01688 11.97165 51 -0.01694 12.21599 52 -0.01700 12.46033 53 -0.01706 12.70467 54 -0.01712 12.94900 55 -0.01717 13.19334 56 -0.01722 13.43767 57 -0.01727 13.68200 58 -0.01731 13.92633 59 -0.01735 14.17066 60 -0.01739 14.41499 -------------------------------------------------------------------------- Total number of points: 59 Total number of gradient calculations: 60 Total number of Hessian calculations: 60 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.967853 -1.416349 -0.194915 2 1 0 -1.958158 -2.506459 -0.207003 3 6 0 -2.872384 -0.729196 0.528463 4 1 0 -3.628438 -1.229025 1.132421 5 6 0 -2.872442 0.729101 0.528470 6 1 0 -3.628540 1.228864 1.132427 7 6 0 -1.967961 1.416333 -0.194897 8 1 0 -1.958353 2.506443 -0.206975 9 6 0 -0.943141 0.743952 -1.012256 10 6 0 -0.943094 -0.743879 -1.012277 11 6 0 -0.057440 -1.470083 -1.714676 12 1 0 0.717435 -1.039350 -2.333581 13 1 0 -0.049416 -2.549895 -1.726106 14 6 0 -0.057517 1.470232 -1.714614 15 1 0 -0.049562 2.550045 -1.726013 16 1 0 0.717400 1.039565 -2.333511 17 16 0 2.121673 0.000072 0.890471 18 8 0 2.008265 -0.000165 2.291155 19 8 0 3.134765 -0.000074 -0.084978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090220 0.000000 3 C 1.346712 2.129644 0.000000 4 H 2.134117 2.493136 1.089133 0.000000 5 C 2.438139 3.441756 1.458296 2.184157 0.000000 6 H 3.393652 4.305448 2.184157 2.457889 1.089133 7 C 2.832682 3.922823 2.438139 3.393652 1.346712 8 H 3.922823 5.012902 3.441756 4.305448 2.129644 9 C 2.526852 3.499123 2.875058 3.962713 2.469060 10 C 1.473237 2.187581 2.469060 3.470759 2.875058 11 C 2.441770 2.638160 3.674847 4.573412 4.218098 12 H 3.453519 3.719347 4.601554 5.561992 4.919956 13 H 2.703678 2.439848 4.045637 4.767103 4.878976 14 C 3.780373 4.658261 4.218098 5.305004 3.674847 15 H 4.664374 5.614122 4.878976 5.938044 4.045637 16 H 4.220864 4.924930 4.919956 6.003790 4.601553 17 S 4.461898 4.912451 5.059989 5.884980 5.060011 18 O 4.898534 5.315526 5.240163 5.884316 5.240247 19 O 5.296662 5.677563 6.082251 6.980924 6.082315 6 7 8 9 10 6 H 0.000000 7 C 2.134117 0.000000 8 H 2.493136 1.090220 0.000000 9 C 3.470759 1.473237 2.187581 0.000000 10 C 3.962713 2.526852 3.499123 1.487831 0.000000 11 C 5.305004 3.780373 4.658261 2.485922 1.343547 12 H 6.003791 4.220865 4.924931 2.771927 2.142546 13 H 5.938044 4.664374 5.614122 3.486797 2.137734 14 C 4.573412 2.441770 2.638160 1.343547 2.485922 15 H 4.767104 2.703678 2.439849 2.137734 3.486797 16 H 5.561992 3.453518 3.719347 2.142545 2.771926 17 S 5.885016 4.461942 4.912524 3.683315 3.683301 18 O 5.884448 4.898703 5.315806 4.491885 4.491802 19 O 6.981021 5.296801 5.677796 4.247674 4.247595 11 12 13 14 15 11 C 0.000000 12 H 1.081205 0.000000 13 H 1.079903 1.799676 0.000000 14 C 2.940315 2.698457 4.020152 0.000000 15 H 4.020151 3.720373 5.099940 1.079902 0.000000 16 H 2.698456 2.078915 3.720373 1.081205 1.799676 17 S 3.700903 3.666987 4.249992 3.700906 4.250013 18 O 4.740726 4.912670 5.183971 4.740854 5.184193 19 O 3.873889 3.461184 4.397033 3.874039 4.397276 16 17 18 19 16 H 0.000000 17 S 3.666959 0.000000 18 O 4.912729 1.405267 0.000000 19 O 3.461272 1.406363 2.629641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963839 0.5631972 0.5347029 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03312 -0.01611 0.01398 0.03362 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11231 0.13537 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21035 0.21336 0.21540 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174326 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847566 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.133035 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851642 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133032 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851642 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 4.174330 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847566 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.946354 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.946361 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.369072 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836004 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 0.841572 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.369078 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841573 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836005 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.856725 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.567731 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 6.576386 Mulliken charges: 1 1 C -0.174326 2 H 0.152434 3 C -0.133035 4 H 0.148358 5 C -0.133032 6 H 0.148358 7 C -0.174330 8 H 0.152434 9 C 0.053646 10 C 0.053639 11 C -0.369072 12 H 0.163996 13 H 0.158428 14 C -0.369078 15 H 0.158427 16 H 0.163995 17 S 1.143275 18 O -0.567731 19 O -0.576386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021892 3 C 0.015323 5 C 0.015326 7 C -0.021896 9 C 0.053646 10 C 0.053639 11 C -0.046648 14 C -0.046656 17 S 1.143275 18 O -0.567731 19 O -0.576386 APT charges: 1 1 C -0.174326 2 H 0.152434 3 C -0.133035 4 H 0.148358 5 C -0.133032 6 H 0.148358 7 C -0.174330 8 H 0.152434 9 C 0.053646 10 C 0.053639 11 C -0.369072 12 H 0.163996 13 H 0.158428 14 C -0.369078 15 H 0.158427 16 H 0.163995 17 S 1.143275 18 O -0.567731 19 O -0.576386 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021892 3 C 0.015323 5 C 0.015326 7 C -0.021896 9 C 0.053646 10 C 0.053639 11 C -0.046648 14 C -0.046656 17 S 1.143275 18 O -0.567731 19 O -0.576386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4968 Y= 0.0008 Z= -0.6502 Tot= 2.5801 N-N= 3.205999622957D+02 E-N=-5.697926928260D+02 KE=-3.403482540237D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.158 0.000 70.631 -51.864 -0.003 77.920 This type of calculation cannot be archived. A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Job cpu time: 0 days 0 hours 3 minutes 0.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 10 20:24:57 2018.